desipramine profile

Desipramine: A tricyclic dibenzazepine compound that potentiates neurotransmission. Desipramine selectively blocks reuptake of norepinephrine from the neural synapse, and also appears to impair serotonin transport. This compound also possesses minor anticholinergic activity, through its affinity to muscarinic receptors. [Medical Subject Headings (MeSH), National Library of Medicine, extracted Dec-2023]

desipramine : A dibenzoazepine consisting of 10,11-dihydro-5H-dibenzo[b,f]azepine substituted on nitrogen with a 3-(methylamino)propyl group. [Chemical Entities of Biological Interest (ChEBI), Hastings J, Owen G, Dekker A, Ennis M, Kale N, Muthukrishnan V, Turner S, Swainston N, Mendes P, Steinbeck C. (2016). ChEBI in 2016: Improved services and an expanding collection of metabolites. Nucleic Acids Res]

Pathways (4)

desipramine is involved in 4 pathway(s), involving a total of 76 unique proteins and 58 unique compounds

ID Source	ID
PubMed CID	2995
CHEMBL ID	72
CHEBI ID	47781
SCHEMBL ID	34384
MeSH ID	M0006074

Synonym
demethylimipramine
DMI ,
AC-15977
bdbm35229
treyzafagit
gtpl2399
pertrofane
KBIO1_000190
DIVK1C_000190
n-(3-methylaminopropyl)iminobibenzyl
desmethylimipramine
sertofran
monodemethylimipramine
norpramine
5-(gamma-methylaminopropyl)iminodibenzyl
10, 11-dihydro-n-methyl-5h-dibez[b,f]azepine-5-propanamine
dmi 50475
norimipramine
ccris 7091
brn 1432747
desipramine [inn:ban]
desipramine (d4)
methylaminopropyliminodibenzyl
einecs 200-040-0
desipraminum [inn-latin]
desipramina [inn-spanish]
desimipramine
imipramine, demethyl-
5h-dibenz(b,f)azepine, 10,11-dihydro-5-(3-(methylamino)propyl)-
hsdb 3052
dimethylimipramine
5h-dibenz(b,f)azepine-5-propanamine, 10,11-dihydro-n-methyl-
10,11-dihydro-5-(3-methylaminopropyl)-5h-dibenz(b,f)azepine
dezipramine
dmi (pharmaceutical)
SPECTRUM_000441
cas-58-28-6
NCGC00015340-02
NCGC00015340-01
lopac-d-3900
BSPBIO_002137
LOPAC0_000358
PRESTWICK3_000343
BPBIO1_000447
PRESTWICK2_000343
BSPBIO_000405
5h-dibenz[b,f]azepine-5-propanamine, 10,11-dihydro-n-methyl-
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-n-methyl-propan-1-amine
(3-(10h,11h-dibenzo[b,f]azepin-5-yl)propyl)methylamine
AB00053450
C06943
50-47-5
desipramine
DB01151
3-(10,11-dihydro-5h-dibenzo[b,f]azepin-5-yl)-n-methylpropan-1-amine
desipramin
desipramina
CHEBI:47781 ,
desipraminum
KBIO2_006057
KBIOSS_000921
KBIOGR_000928
KBIO3_001357
KBIO2_000921
KBIO2_003489
NINDS_000190
SPECTRUM4_000314
SPECTRUM3_000379
SPBIO_000042
PRESTWICK0_000343
PRESTWICK1_000343
SPECTRUM2_000091
SPBIO_002326
IDI1_000190
SPECTRUM5_000833
NCGC00024375-04
NCGC00015340-03
NCGC00015340-10
L001089
CHEMBL72 ,
n-desmethylimipramine
desipramine (inn)
D07791
FT-0666024
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-n-methylpropan-1-amine
STK735144
AKOS001681456
CCG-118231
NCGC00015340-09
NCGC00015340-11
NCGC00015340-04
NCGC00015340-07
NCGC00015340-06
NCGC00015340-05
NCGC00015340-08
desimpramine
unii-tg537d343b
tg537d343b ,
NCGC00015340-13
desipramine [vandf]
desipramine [mi]
desipramine [hsdb]
10,11-dihydro-5-(3-(methylamino)propyl)-5h-dibenz(b,f)azepine
imipramine hydrochloride impurity a [ep impurity]
desipramine [inn]
desipramine [who-dd]
SCHEMBL34384
5-(3-methylaminopropyl)-10,11-dihydro-5h-dibenzo[b,f]azepine
5h-dibenzo[b, f]azepine, n-(3-methylaminopropyl)-, 10,11-dihydro
5h-dibenz[b,f]azepine, 10,11-dihydro-5-[3-(methylamino)propyl]-
pertofrane (salt/mix)
pertofran (salt/mix)
3-(10,11-dihydro-5h-dibenzo[b,f]azepin-5-yl)-n-methyl-1-propanamine #
HMS3430H03
AB00053450_14
DTXSID6022896 ,
(3-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}propyl)(methyl)amine
imipramine-m nor
SBI-0050346.P004
desipramine;norpramin
Q423288
BRD-K60762818-003-15-3
n-[3-(10,11-dihydro-5h-dibenzo[b,f]azepin-5-yl)propyl]-n-methylamine
SDCCGSBI-0050346.P005
NCGC00015340-22
HMS3742I19
desmethylimipramine;imipramine,demethyl-;methylaminopropyliminodibenzyl
4-(2h-tetrazol-5-yl)phenylboronicacid
EN300-18293453
(3-{2-azatricyclo[9.4.0.0,3,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}propyl)(methyl)amine
HY-B1272A
CS-8193
dtxcid902896
n06aa01
3-(10,11-dihydro-5h-dibenzo(b,f)azepin-5-yl)-n-methylpropan-1-amine
desipraminum (inn-latin)
desipramina (inn-spanish)

Excerpt	Reference
"Desipramine is a tricyclic antidepressant with immune-modulatory activity, whose effects on ligature-induced periodontitis are yet to be investigated. "	( Anbinder, AL; Branco-de-Almeida, LS; Castro, ML; Cortelli, SC; Franco, GCN; Galvão-Moreira, LV; Kawai, T; Rosalen, PL; Vieira, MS, 2020)
"Desipramine is a secondary tricyclic amine, which is primarily metabolized by cytochrome 2D6. "	( Lukacova, V; Samant, TS; Schmidt, S, 2017)
"Desipramine is a typical tricyclic antidepressant, and can provide neuroprotection and counteract depression-like behaviors."	( Chen, Y; Fu, Z; Huang, L; Ma, L; Shen, Q; Wang, Q; Wu, T; Xie, X, 2017)
"Desipramine is a potential useful treatment for patients with OAB. "	( Bagadiya, N; Hillelsohn, JH; Kashan, M; Rais-Bahrami, S; Weiss, GH, 2014)
"Desipramine is a tricyclic antidepressant with a negative side effect of dry mouth. "	( Choi, LM; Choi, S; Choi, SY; Chung, G; Kim, JH; Lee, G; Lee, J; Lee, K; Park, K, 2015)
"Desipramine (DMI) is an antidepressant which is used to treat major depressive disorder, but also other pathologies such as neuropathic pain or attention-deficit/hyperactivity disorder."	( Di Benedetto, B; Eder, M; Mattusch, C; Rammes, G; Rupprecht, R; Tanasic, S; Wagner, EM, 2016)
"Desipramine (DMI) is a widely used tricyclic antidepressant, and it is the major metabolite of imipramine (IMI) and lofepramine (LMI); IMI and LMI are two of the most commonly used tricyclic antidepressants. "	( Khaleel, NDH; Kümmerer, K; Mahmoud, WMM; Olsson, O, 2016)
"Desipramine (DMI) is a blocker of neuronal norepinephrine (NE) uptake transporter. "	( Akiyama, T; Fukumitsu, M; Kamiya, A; Kawada, T; Shimizu, S; Sugimachi, M, 2017)
"Desipramine (DMI) is a tricyclic antidepressant that alters male sexual function. "	( Carro-Juárez, M; Hueletl-Soto, ME; Rodríguez-Manzo, G, 2010)
"Desipramine is a tricyclic antidepressant for psychiatric disorders that can induce QT prolongation, which may lead to torsades de pointes. "	( Hong, HK; Jo, SH; Lee, BH; Park, MH, 2010)
"Desipramine (DMI) is an antidepressant classically characterized as an inhibitor of norepinephrine reuptake."	( Chen, Y; Cottingham, C; Jiao, K; Wang, Q, 2011)
"Desipramine (DP) is a tricyclic antidepressant used for treating depression and numerous other psychiatric disorders. "	( Chan, KH; Chang, YL; Chen, SJ; Chou, YP; Hsu, WM; Huang, YY; Peng, CH; Wang, HJ; Wu, CC; Yang, YP, 2007)
"Desipramine, which is a tricyclic antidepressant, inhibited PKC activity in concentrations starting from 0.1 mmol/L in rat brain and its inhibitory effect on PKC activity did not involve competitive inhibition with calcium."	( Morishita, S; Watanabe, S, 1997)
"1. Desipramine (DMI) is a tricyclic antidepressant which reduces the immobility in rats forced to swim; however, it is unknown whether estral cycle phases impinge on DMI actions on immobility in daily swimming tests during several weeks. "	( Contreras, CM; Martínez-Mota, L; Saavedra, M, 1998)
"Desipramine is a tricyclic antidepressant with demonstrated efficacy for some children with attention deficit hyperactivity disorder (ADHD). "	( Chandler, M; Gualtieri, CT; Keenan, PA, 1991)
"Desipramine (DMI) is an important antidepressant drug and a lysosomotropic substance. "	( Burkart, T; Honegger, UE; Stoffel, P; Wiesmann, UN, 1987)

Excerpt	Reference
"Desipramine has a low incidence of anticholinergic side effects, causes little orthostatic hypotension, and has a quinidine-like effect on cardiac arrhythmias."	( Cavanaugh, SV, 1984)
"Desipramine has an antiarrhythmic effect in patients with chronic ventricular ectopy, but its clinical utility is limited by adverse effects."	( Bressler, R; Fenster, PE; Kipps, J, 1989)
"Desipramine (DMI) has been reported to induce glucocorticoid receptor-mediated signal transduction in recent studies. "	( Hanausek, M; Kinjo, T; Kowalczyk, M; Kowalczyk, P; Slaga, TJ; Walaszek, Z, 2010)
"Desipramine has a low incidence of anticholinergic side effects, causes little orthostatic hypotension, and has a quinidine-like effect on cardiac arrhythmias."	( Cavanaugh, SV, 1984)
"Desipramine has been shown in one small study to have efficacy equal to amitriptyline."	( Joss, JD, 1999)
"Desipramine has the least anticholinergic and sedative effects of the first generation tricyclic antidepressants."	( Dubner, R; Gracely, RH; Kishore-Kumar, R; Max, MB; Meister, B; Schafer, SC; Smoller, B, 1991)
"Desipramine has the least anticholinergic and sedative effects of the first generation tricyclic antidepressant agents, but its pain-relieving potential has received little study. "	( Dubner, R; Gaughan, AM; Gracely, RH; Kishore-Kumar, R; Max, MB; Schafer, SC; Smoller, B, 1990)
"Desipramine, which has been used clinically for the treatment of withdrawal of cocaine, also depressed neuronal activity in the caudate nucleus."	( Dafny, N; Dougherty, PM; Qiao, JT; Wiggins, RC, 1990)
"Desipramine has an antiarrhythmic effect in patients with chronic ventricular ectopy, but its clinical utility is limited by adverse effects."	( Bressler, R; Fenster, PE; Kipps, J, 1989)
"Desipramine has been added to methadone maintenance in an attempt to reduce dependence on both substances."	( Arndt, IO; Childress, AR; Maany, I; McLellan, AT; O'Brien, CP; Woody, GE, 1988)

Excerpt	Reference
"Desipramine (3 mg/kg) or lower doses of paliperidone alone did not affect alcohol drinking."	( Chau, DT; Dawson, R; Green, AI; Gulick, D; Khokhar, JY, 2015)
"Desipramine appears to cause myocardial ischemic preconditioning."	( Hu, X; Jiang, H; Liu, W; Wu, X; Yu, L, 2012)
"Desipramine-induced increase in aggressive behavior was blocked by phentolamine (3 mg/kg, IP) and yohimbine (0.3 mg/kg, IP), but not prazosin (0.5 mg/kg, IP)."	( Cai, B; Matsumoto, K; Ohta, H; Satoh, T; Watanabe, H, 1991)

Excerpt	Reference
"Desipramine pretreatment reduced myocardial HED retention index by 69% and SUV by 85%."	( Beanlands, RS; DaSilva, JN; Dekemp, RA; Klein, R; Kordos, M; Renaud, JM; Thackeray, JT, 2013)
"Desipramine treatment significantly reduced immobility in the tail suspension and forced swim tests, restored sociability in the three-chambered social approach task and reversed impairments in contextual fear conditioning in En2−/− mice."	( Brielmaier, J; Crawley, JN; DiCicco-Bloom, E; Matteson, PG; Millonig, JH; Senerth, JM; Silverman, JL, 2014)
"Desipramine treatment did not decrease escape latency times for PND 21 rats, but did decrease times for PND 28 and adult animals."	( Anderson, JC; Bylund, DB; El Refaey, H; Happe, HK; Petty, F; Reed, AL, 2009)
"Both Desipramine and FTY720 treatment reduced ASMase without significant inhibition of other lysosomal hydrolases but most hydrolases showed increased secretion (up to a 50% increase) providing more evidence of lysosomal disruption by these drugs."	( Dawson, G; Qin, J, 2011)
"Desipramine treatment before acute myocardial ischemia can decrease infarct size, improve sympathetic remodeling, and increase VFT and electrical stability of ischemic hearts."	( Hu, X; Jiang, H; Liu, W; Wu, X; Yu, L, 2012)
"Desipramine treatment had no effect in sham or saline control animals but attenuated the reduction of sympathetic neurotransmitter profiles in the left ventricles of animals with rapid cardiac pacing and NE infusion."	( Himura, Y; Kashiki, M; Liang, CS; Stevens, SY; Yatani, A, 2003)
"Desipramine treatment appeared to result in decreases in alcohol consumption in nonalcoholic patients with depression. "	( Bagby, RM; Goldstein, BI; Joffe, RT; Levitt, A; Schaffer, A; Wesson, V; Zaretsky, A, 2004)
"Desipramine treatment produced significant NE uptake inhibition as evidence by an exaggerated pressor response and a greater increase of myocardial interstitial NE in response to intravenous NE infusion but no significant effects on cardiac function or hemodynamics in sham-operated or CHF animals."	( Fukuoka, S; Iwai, C; Liang, CS; Mao, W; Stevens, SY, 2006)
"Desipramine treatment was associated with decreased 6-(18)F-fluorodopamine-derived radioactivity in the heart, renal cortex, and thyroid gland but not in the liver, spleen, renal pelvis, or salivary glands. "	( Goldstein, DS; Tipre, DN, 2005)
"Desipramine treatment produced significant increases in urinary norepinephrine (NE) and normetanephrine (NMN) and plasma NE at Weeks 4 and 6, but not at Week 1."	( Alpert, J; Hennen, J; Koutsos, M; McHale, N; Mooney, JJ; Pappalardo, K; Samson, JA; Schildkraut, JJ, 2008)
"desipramine) treatment (both 10 mg/kg; 20 mg/kg x 21 days)."	( Harvey, BH; Korff, S; Stein, DJ, 2008)
"Desipramine treatment normalized depressive-like behavior and elevated the dopaminergic mesolimbic activity, although not to control levels."	( Dremencov, E; Friedman, A; Friedman, Y; Yadid, G, 2008)
"Desipramine-treated subjects had decreased uptake but normal loss of 6-[(18)F]fluorodopamine-derived radioactivity."	( Axelrod, FB; Eldadah, B; Goldstein, DS; Sharabi, Y, 2008)
"Desipramine-pretreated thoracic aortas were contracted to a steady-state of 1-2 g with norepinephrine and immersed in mineral oil to prevent diffusion of drugs from the tissue."	( Drayer, JI; Purdy, RE; Weber, MA, 1982)
"4. Desipramine treatment did not affect hormonal responses to TRH."	( Chen, CC; Chicz-Demet, A; Demet, EM; Kauffmann, CD; Reist, C, 1995)
"Desipramine treatment decreased both beta-adrenoceptor-elicited cyclic AMP accumulation (-37%) and beta-adrenoceptor density (-29%), whereas citalopram was without effect."	( Morin, D; Sapena, R; Tillement, JP; Zini, R, 1994)
"Desipramine-treated depressed patients were more satisfied and were rated as more improved."	( Cutler, RB; Kocsis, JH; Mason, BJ; Ritvo, EC, 1996)
"Desipramine treatment decreases the neuronal density of both cerebellar high- and low-affinity sites and only the forebrain high-affinity site."	( Morin, C; Morin, D; Sapena, R; Tillement, JP; Zini, R, 1996)
"Desipramine pretreatment markedly reduced (> 60%) myocardial retention of both PHEN and HED."	( Chiao, PC; Corbett, JR; del Rosario, RB; Gildersleeve, DL; Raffel, DM; Schwaiger, M; Wieland, DM, 1996)
"Desipramine pretreatment reduced the time spent immobile in rats of the 2 alcohol-nonpreferring lines (i.e., the NP and LAD rats), but had no significant effect in rats of the 2 alcohol-preferring lines (the P and HAD rats)."	( Froehlich, JC; Godfrey, CD; Li, TK; Murphy, JM; Stewart, RB, 1997)
"In desipramine-treated rats (10 mg/kg, 21 days), but not in fluoxetine-treated ones (3 mg/kg, 14 days), the effect of clonidine was attenuated in cortex (12% and 18%) and only for dopa synthesis in hippocampus (31%)."	( Esteban, S; García-Sevilla, JA; Lladó, J; Sastre-Coll, A, 1999)
"Desipramine pretreatment, to block 6-OHDA uptake and prevent sympathectomy, completely blocked the 6-OHDA-induced effects, demonstrating that the destruction of NA nerve fibers is required."	( Bellinger, DL; Felten, DL; Madden, KS; Stevens, SY, 2000)
"Desipramine treatment instituted at a daily dosage of 75 mg for depressive equivalents of head, chest, and abdominal pain was increased to 1,000 mg daily over a 12-year interval with minimal side effects."	( Brown, GM; Gupta, RN; Harman, J; Moldofsky, H; Murphy, JT; Stancer, HC, 1978)
"Desipramine treatment was associated with significant increases in pulse, reclining systolic and diastolic blood pressures, and orthostatic hypotension."	( Hadigan, CM; Walsh, BT; Wong, LM, 1992)
"Desipramine treatment which did not alter Bmax values, increased the proportion of alpha 1a and decreased alpha 1b binding sites."	( Gross, G; Hanft, G, 1990)
"Desipramine-treated subjects showed gradual improvement over the course of the study, and the improvement in week 1 was not so strongly predictive of overall improvement."	( Edwards, J; Fawcett, J; Fogg, L; Kravitz, HM, 1990)
"Desipramine treatment (3.2-10.0 mg/kg per day) suppressed cocaine self-administration (P less than 0.01) without a concomitant suppression of food-maintained responding in one of five subjects."	( Bree, MP; Lukas, SE; Mello, NK; Mendelson, JH, 1990)
"Desipramine treatment did not have a significant effect on the swimming durations of group-housed rats."	( Henderson, K; Heritch, AJ; Westfall, TC, 1990)
"Desipramine-treated subjects attained contiguous periods of abstinence substantially more frequently than subjects receiving lithium or placebo."	( Byck, R; Gawin, FH; Jatlow, PI; Kleber, HD; Kosten, TR; Morgan, C; Rounsaville, BJ, 1989)
"Desipramine-treated rats did not learn the task in contrast to control animals."	( Rommelspacher, H; Widjaja, S; Wolffgramm, J, 1989)
"Desipramine pretreatment caused a small, but significant, decrease in the depression of locomotor activity, but no change in the hypothermic action of FG7142."	( Little, HJ; Stanford, SC; Taylor, SC, 1987)
"Desipramine treatment invariably caused decreased food intake and weight loss."	( Coscina, DV; Nobrega, JN, 1987)
"Treatment with desipramine results in differing degrees of subjective side effects and changes in vital signs across the life cycle. "	( Bilich, C; Galanter, CA; Walsh, BT, 2002)
"Treatment with desipramine or phenelzine of corticosterone pellet-implanted rats reversed the corticosterone-induced decrease in total brain-derived neurotrophic factor expression in both brain areas; however, fluoxetine reversed the decrease only partially in hippocampus."	( Dwivedi, Y; Pandey, GN; Rizavi, HS, 2006)
"Treatment with desipramine (20mg/kg, i.p.) caused a reduction in immobility time in C57BL/6J mice if the animals were tested at 30 degrees C water temperature, with no effect at 25 degrees C and no effects on forced swim stress-induced corticosterone secretion."	( Bächli, H; Habersetzer, U; Steiner, MA; Wotjak, CT, 2008)
"Treatment with desipramine or imipramine, however, was not effective at reducing immobility in the 21-day-old rats."	( Bylund, DB; Happe, HK; Petty, F; Reed, AL, 2008)
"Treatment with desipramine in combination with prazosin, an alpha 1 antagonist, did not accelerate the down-regulation of 5HT2 receptors induced by antidepressants."	( Crews, FT; Scott, JA; Shorstein, NH, 1983)
"Pretreatment with desipramine, 5 mg/kg subcutaneously for 16 days, accelerated baseline HR and reduced cardiovascular actions of clonidine."	( Cloutier, G; Cubeddu, LX; Grippo, R; Gross, K; Harden, TK; Knowlton, G; Lerea, L; Shakarjian, M; Stat, M; Tanner, L, 1984)
"Pretreatment with desipramine increases the calorigenic action of noradrenaline and accelerates its onset and its dying down simultaneously."	( Ankermann, H; Ankermann, I, 1983)
"treatment with desipramine (50 micrograms/kg)."	( Castillo, C; Contreras, J; López-Muñoz, FJ; Perusquía, M; Ramŕiez-San Juan, E; Terrón, JA; Villalón, CM, 1995)
"Treatment with desipramine (n = 26) did not alter significantly any of the model parameters and had no effect on circadian variability in any patient group."	( DeMet, E; Gwirtsman, HE; Halaris, A; Piletz, JE, 1994)
"Treatment with desipramine or imipramine caused major alterations in the concentrations of central norepinephrine or 5-HT and its metabolite, respectively."	( Chung, MY; Hong, SS; Kim, DG; Yoo, KJ, 1993)
"Treatment with desipramine significantly increased the incidence, but not the number, of colon tumors in week 35."	( Baba, M; Iishi, H; Taniguchi, H; Tatsuta, M, 1993)
"Pretreatment with desipramine and mianserin in combination induced the most intense 5-HT syndrome and the greatest fall in colonic temperature after injection of the 5-HT1A agonist 8-hydroxy-2-(di-n-propylamino)-tetralin (8-OH-DPAT)."	( Lund, A; Mjellem, N, 1993)
"Pretreatment with desipramine (0.5 mg/kg), a tricyclic antidepressant drug which interacts with a binding site associated with norepinephrine reuptake, markedly decreased cardiac uptake of 6-[18F]FDA and (-)-6-[18F]FNE."	( Dewey, SL; Ding, YS; Fowler, JS; Gatley, SJ; King, PT; Logan, J; Schlyer, DJ; Volkow, ND; Wolf, AP, 1993)
"Pretreatment with desipramine had no effect on radioactivity in lung."	( Farde, L; Halldin, C; Någren, K; Suhara, T; Swahn, CG, 1996)
"Pretreatment with desipramine, an inhibitor of norepinephrine reuptake, potentiated the analgesic effect of i.t."	( Gergen, KA; Kastin, AJ; Paul, D; Zadina, JE, 1996)
"3. Treatment with desipramine decreased the potency (increased the EC50) of clonidine and xylazine by about 12 and 9 fold respectively."	( Badia, A; Giraldo, J; Sallés, J; Vila, E, 1996)
"Pretreatment with desipramine greatly blocked the reduction in thymus size and thymocyte number, the changes in thymocyte subpopulations, the percentage of subdiploid (apoptotic) cells and the appearance of DNA fragmented bands."	( Cheng, JT; Lin, YS; Shen, CL; Tsao, CW, 1996)
"Pretreatment with desipramine, an uptake blocker, reduced uptake of radioactivity in myocardium but not in lung, liver, kidney, and muscle."	( Camici, PG; Cunningham, VJ; Davenport, RJ; Law, MP; Osman, S; Pike, VW, 1997)
"Treatment with desipramine for 24-96 hr had no effect on the expression of GR protein as measured by cytosolic radioligand receptor binding."	( Miller, AH; Owens, MJ; Pariante, CM; Pearce, BD; Pisell, TL, 1997)
"Treatment with desipramine decreased dexmedetomidine-induced loss of righting reflex duration by 67% and eliminated the antinociceptive effect of dexmedetomidine. "	( Davies, MF; Gonzalez, F; Guo, TZ; Maze, M; Nacif-Coelho, C; Rabin, BC; Reid, K, 1998)
"Pretreatment with desipramine reduced the heart half-life of 4-[(18)F]FMR by 90% compared with control."	( Bottlaender, M; Coulon, C; Crouzel, C; Dollé, F; Fuseau, C; Halldin, C; Langer, O; Loc'h, C; Mazière, B; Ottaviani, M; Valette, H, 2000)
"Treatment with desipramine (mean total daily dose, 3.4 mg/kg per day) was well tolerated without meaningful adverse effects. "	( Bearman, SK; Biederman, J; Coffey, B; Crawford, M; Faraone, SV; Geller, D; Spencer, T; Tarazi, R, 2002)
"Treatment with desipramine was well tolerated and was associated with robust clinically significant reductions in tic and ADHD symptoms in children and adolescents with chronic tic disorders and ADHD diagnoses."	( Bearman, SK; Biederman, J; Coffey, B; Crawford, M; Faraone, SV; Geller, D; Spencer, T; Tarazi, R, 2002)
"Pretreatment with desipramine (blockade of neuronal uptake) in control subjects resulted in a significantly increased inotropic response: delta FS during 40 ng/kg.min epinephrine amounted to 17.6 +/- 3.6% (p less than 0.001 versus untreated controls, NS versus heart transplant recipients) and delta P/D to 1.7 +/- 0.8 mm Hg/mm (p less than 0.001 versus untreated controls, NS versus heart transplant recipients)."	( Autenrieth, G; Böhm, M; Erdmann, E; Reichart, B; Schneider, B; von Scheidt, W, 1992)
"Treatment with desipramine for 28 days had no effect on the binding parameters in depressed patients when compared to pretreatment values."	( Auffarth, SE; Coote, M; Gupta, RN; Steiner, M; Werstiuk, ES, 1992)
"Pretreatment with desipramine (25 mg/kg, systemic) potentiated the action of TFMPP but not CGS 12066B or DOI (or 2-methyl-5-HT)."	( Reid, A; Sawynok, J, 1992)
"Treatment with desipramine was also found to potentiate and prolong the antinociceptive effect of an acute injection, systemically or intrathecally, of 8-OH-DPAT in the increasing temperature hot plate test."	( Hole, K; Lund, A; Mjellem-Jolly, N, 1992)
"Pretreatment with desipramine (DMI) resulted in a sparing of noradrenergic neurons from neurotoxic effects."	( Enters, EK; Spear, LP; Specht, SM, 1990)
"Treatment with desipramine appeared essentially to compensate for reduced social stimulation, blocking isolation-induced noradrenergic neurochemical changes, while having few significant effects on control animals."	( Henderson, K; Heritch, AJ; Westfall, TC, 1990)
"Pretreatment with desipramine markedly decreased cardiac positron emission, consistent with dependence of the heart on neuronal uptake (uptake-1) for removal of circulating catecholamines."	( Bacharach, S; Bacher, J; Chang, PC; Eisenhofer, G; Finn, R; Goldstein, DS; Kirk, KL; Kopin, IJ; Miletich, R, 1990)
"Pretreatment with desipramine, a drug known to selectively block neuronal uptake, results in a 92% decrease in tracer accumulation in the myocardium."	( Gildersleeve, DL; Haka, MS; Jewett, DM; Rosenspire, KC; Schwaiger, M; Van Dort, ME; Wieland, DM, 1990)
"Treatment with desipramine (20 mg/kg/d i.p.) for 21 days induces down-regulation of beta-adrenergic receptors and reduces receptor-mediated stimulation of the adenylate cyclase suggesting homologous desensitization. "	( Rommelspacher, H; Strauss, S, 1987)
"Pretreatment with desipramine prevented the norepinephrine-induced decrease in plasma dihydroxyphenylalanine content, indicating that inhibition of tyrosine hydroxylase required neuronal uptake of norepinephrine."	( Eisenhofer, G; Goldstein, DS; Kopin, IJ; Ropchak, TG, 1988)
"Treatment with desipramine in vivo (10 mg/kg body weight/day) caused a down-regulation of 3H-enkephalinamide binding in the basal ganglia and the hippocampus, while no effects could be observed in the cerebral cortex and the rest of the forebrain."	( Schou, M; Stengaard-Pedersen, K, 1985)
"Pretreatment with desipramine abolished DHPG responses to yohimbine while enhancing NE responses."	( Eisenhofer, G; Folio, CJ; Goldstein, DS; Keiser, HR; Kopin, IJ; Stull, R, 1988)
"Pretreatment with desipramine abolished the DOPEG response to standing, indicating that orthostasis - induced increases in plasma DOPEG are presynaptic in origin."	( Gerhardt, T; Graefe, KH; Halbrügge, T; Heidbreder, E; Ludwig, J, 1988)
"Treatment with desipramine was significantly more effective than placebo in alleviating abstinence symptoms."	( Giannini, AJ; Giannini, MC; Loiselle, RH, 1987)
"Pretreatment with desipramine and pargyline potentiated the lipid effect of electroconvulsive shock in neutral glycerides."	( Bazan, NG; Pediconi, MF; Rodriguez de Turco, EB, 1986)
"Pretreatment with desipramine (2.5 mg/kg), an antidepressant characterized as having major noradrenergic effects, did not significantly block the 5-HTP-induced depression."	( Aprison, MH; Fuller, RW; Hingtgen, JN; Mason, NR, 1985)
"Cotreatment with desipramine and clomipramine or fluoxetine, inhibitors of NE and 5-HT, respectively had no effect on DA neurotoxicity of MPTP."	( Cohen, O; Globus, M; Melamed, E; Rosenthal, J; Uzzan, A, 1985)
"Pretreatment with desipramine (10 mg/kg, i.p.) 30 min prior to yohimbine reduced, in rat, or abolished, in mice, the yohimbine-induced elevation of brain DHPG levels."	( Godse, DD; Li, PP; Warsh, JJ, 1986)
"Pretreatment with desipramine decreased significantly the removal of NE to virtually exactly that of ISO."	( Folio, J; Goldstein, DS; Keiser, HR; Kopin, IJ; Levinson, PD; Stull, R; Zimlichman, R, 1985)
"Treatment with desipramine did not affect the bradycardia evoked by intrahypothalamic injection of phenylephrine (10 micrograms)."	( Poole, S; Stephenson, JD, 1985)

Role	Description
adrenergic uptake inhibitor	Adrenergic uptake inhibitors are drugs that block the transport of adrenergic transmitters into axon terminals or into storage vesicles within terminals. The tricyclic antidepressants and amphetamines are among the therapeutically important drugs that may act via inhibition of adrenergic transport. Many of these drugs also block transport of serotonin.
serotonin uptake inhibitor	A compound that specifically inhibits the reuptake of serotonin in the brain. This increases the serotonin concentration in the synaptic cleft which then activates serotonin receptors to a greater extent.
cholinergic antagonist	Any drug that binds to but does not activate cholinergic receptors, thereby blocking the actions of acetylcholine or cholinergic agonists.
alpha-adrenergic antagonist	An agent that binds to but does not activate alpha-adrenergic receptors thereby blocking the actions of endogenous or exogenous alpha-adrenergic agonists. alpha-Adrenergic antagonists are used in the treatment of hypertension, vasospasm, peripheral vascular disease, shock, and pheochromocytoma.
H1-receptor antagonist	H1-receptor antagonists are the drugs that selectively bind to but do not activate histamine H1 receptors, thereby blocking the actions of endogenous histamine.
EC 3.1.4.12 (sphingomyelin phosphodiesterase) inhibitor	An EC 3.1.4.* (phosphoric diester hydrolase) inhibitor that interferes with the action of sphingomyelin phosphodiesterase (EC 3.1.4.12).
EC 3.4.21.26 (prolyl oligopeptidase) inhibitor	Any EC 3.4.21.* (serine endopeptidase) inhibitor that interferes with the action of prolyl oligopeptidase (EC 3.4.21.26).
antidepressant	Antidepressants are mood-stimulating drugs used primarily in the treatment of affective disorders and related conditions.
drug allergen	Any drug which causes the onset of an allergic reaction.
[role information is derived from Chemical Entities of Biological Interest (ChEBI), Hastings J, Owen G, Dekker A, Ennis M, Kale N, Muthukrishnan V, Turner S, Swainston N, Mendes P, Steinbeck C. (2016). ChEBI in 2016: Improved services and an expanding collection of metabolites. Nucleic Acids Res]

Class	Description
dibenzoazepine
secondary amino compound	A compound formally derived from ammonia by replacing two hydrogen atoms by organyl groups.
[compound class information is derived from Chemical Entities of Biological Interest (ChEBI), Hastings J, Owen G, Dekker A, Ennis M, Kale N, Muthukrishnan V, Turner S, Swainston N, Mendes P, Steinbeck C. (2016). ChEBI in 2016: Improved services and an expanding collection of metabolites. Nucleic Acids Res]

Pathway	Proteins	Compounds
Imipramine Action Pathway	35	21
Desipramine Action Pathway	32	17
Imipramine Metabolism Pathway	6	12
Desipramine Metabolism Pathway	3	8

Protein	Taxonomy	Measurement	Average (µ)	Min (ref.)	Avg (ref.)	Max (ref.)	Bioassay(s)
thioredoxin reductase	Rattus norvegicus (Norway rat)	Potency	8.4368	0.1000	20.8793	79.4328	AID588456
NFKB1 protein, partial	Homo sapiens (human)	Potency	10.0000	0.0282	7.0559	15.8489	AID895; AID928
GLS protein	Homo sapiens (human)	Potency	12.5893	0.3548	7.9355	39.8107	AID624170
Thrombopoietin	Homo sapiens (human)	Potency	12.5893	0.0251	7.3048	31.6228	AID917; AID918
cytochrome P450 family 3 subfamily A polypeptide 4	Homo sapiens (human)	Potency	16.9330	0.0123	7.9835	43.2770	AID1645841
cytochrome P450 2D6	Homo sapiens (human)	Potency	5.3547	0.0010	8.3798	61.1304	AID1645840
arylsulfatase A	Homo sapiens (human)	Potency	21.3313	1.0691	13.9551	37.9330	AID720538
euchromatic histone-lysine N-methyltransferase 2	Homo sapiens (human)	Potency	33.5875	0.0355	20.9770	89.1251	AID504332
cytochrome P450 2D6 isoform 1	Homo sapiens (human)	Potency	14.5500	0.0020	7.5337	39.8107	AID891
D(1A) dopamine receptor	Homo sapiens (human)	Potency	6.5278	0.0224	5.9449	22.3872	AID488982; AID488983
huntingtin isoform 2	Homo sapiens (human)	Potency	35.4813	0.0006	18.4198	1,122.0200	AID2669
mitogen-activated protein kinase 1	Homo sapiens (human)	Potency	0.0079	0.0398	16.7842	39.8107	AID995
atrial natriuretic peptide receptor 2 precursor	Homo sapiens (human)	Potency	16.4816	0.0066	9.8094	18.4927	AID1347050
serine/threonine-protein kinase mTOR isoform 1	Homo sapiens (human)	Potency	20.4054	0.0037	8.6189	23.2809	AID2667; AID2668
geminin	Homo sapiens (human)	Potency	14.3194	0.0046	11.3741	33.4983	AID624297
peripheral myelin protein 22	Rattus norvegicus (Norway rat)	Potency	0.2751	0.0056	12.3677	36.1254	AID624032
cytochrome P450 3A4 isoform 1	Homo sapiens (human)	Potency	16.2710	0.0316	10.2792	39.8107	AID884; AID885
muscarinic acetylcholine receptor M1	Rattus norvegicus (Norway rat)	Potency	1.5673	0.0010	6.0009	35.4813	AID943; AID944
Gamma-aminobutyric acid receptor subunit pi	Rattus norvegicus (Norway rat)	Potency	16.2710	1.0000	12.2248	31.6228	AID885
Polyunsaturated fatty acid lipoxygenase ALOX15B	Homo sapiens (human)	Potency	12.5893	0.3162	12.7657	31.6228	AID881
Gamma-aminobutyric acid receptor subunit beta-1	Rattus norvegicus (Norway rat)	Potency	16.2710	1.0000	12.2248	31.6228	AID885
Gamma-aminobutyric acid receptor subunit delta	Rattus norvegicus (Norway rat)	Potency	16.2710	1.0000	12.2248	31.6228	AID885
Gamma-aminobutyric acid receptor subunit gamma-2	Rattus norvegicus (Norway rat)	Potency	16.2710	1.0000	12.2248	31.6228	AID885
Gamma-aminobutyric acid receptor subunit alpha-5	Rattus norvegicus (Norway rat)	Potency	16.2710	1.0000	12.2248	31.6228	AID885
Gamma-aminobutyric acid receptor subunit alpha-3	Rattus norvegicus (Norway rat)	Potency	16.2710	1.0000	12.2248	31.6228	AID885
Gamma-aminobutyric acid receptor subunit gamma-1	Rattus norvegicus (Norway rat)	Potency	16.2710	1.0000	12.2248	31.6228	AID885
Gamma-aminobutyric acid receptor subunit alpha-2	Rattus norvegicus (Norway rat)	Potency	16.2710	1.0000	12.2248	31.6228	AID885
Gamma-aminobutyric acid receptor subunit alpha-4	Rattus norvegicus (Norway rat)	Potency	16.2710	1.0000	12.2248	31.6228	AID885
Gamma-aminobutyric acid receptor subunit gamma-3	Rattus norvegicus (Norway rat)	Potency	16.2710	1.0000	12.2248	31.6228	AID885
Gamma-aminobutyric acid receptor subunit alpha-6	Rattus norvegicus (Norway rat)	Potency	16.2710	1.0000	12.2248	31.6228	AID885
Histamine H2 receptor	Cavia porcellus (domestic guinea pig)	Potency	12.5893	0.0063	8.2350	39.8107	AID881
D(1A) dopamine receptor	Sus scrofa (pig)	Potency	14.6892	0.0037	8.1081	23.2809	AID2667
Gamma-aminobutyric acid receptor subunit alpha-1	Rattus norvegicus (Norway rat)	Potency	16.2710	1.0000	12.2248	31.6228	AID885
Gamma-aminobutyric acid receptor subunit beta-3	Rattus norvegicus (Norway rat)	Potency	16.2710	1.0000	12.2248	31.6228	AID885
Gamma-aminobutyric acid receptor subunit beta-2	Rattus norvegicus (Norway rat)	Potency	16.2710	1.0000	12.2248	31.6228	AID885
GABA theta subunit	Rattus norvegicus (Norway rat)	Potency	16.2710	1.0000	12.2248	31.6228	AID885
Ataxin-2	Homo sapiens (human)	Potency	14.1254	0.0119	12.2221	68.7989	AID588378
Gamma-aminobutyric acid receptor subunit epsilon	Rattus norvegicus (Norway rat)	Potency	16.2710	1.0000	12.2248	31.6228	AID885
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023]

Protein	Taxonomy	Measurement	Average	Min (ref.)	Avg (ref.)	Max (ref.)	Bioassay(s)
Solute carrier family 22 member 2	Homo sapiens (human)	Ki	16.0000	0.1000	1.5220	3.4000	AID681171
Solute carrier family 22 member 1	Homo sapiens (human)	IC50 (µMol)	32.9900	0.2100	5.5537	10.0000	AID1442001; AID386625
Solute carrier family 22 member 1	Homo sapiens (human)	Ki	5.3600	0.5500	4.2650	7.4600	AID681146
ATP-binding cassette sub-family C member 3	Homo sapiens (human)	IC50 (µMol)	133.0000	0.6315	4.4531	9.3000	AID1473740
Multidrug resistance-associated protein 4	Homo sapiens (human)	IC50 (µMol)	133.0000	0.2000	5.6774	10.0000	AID1473741
Solute carrier family 22 member 3	Homo sapiens (human)	Ki	14.0000	0.1200	0.1200	0.1200	AID681584
Solute carrier family 22 member 3	Rattus norvegicus (Norway rat)	IC50 (µMol)	68.0000	4.9000	6.6500	8.4000	AID682029
Bile salt export pump	Homo sapiens (human)	IC50 (µMol)	139.4667	0.1100	7.1903	10.0000	AID1443980; AID1449628; AID1473738
Prostaglandin G/H synthase 1	Ovis aries (sheep)	Ki	0.1600	0.0016	2.1212	9.0000	AID5444
5-hydroxytryptamine receptor 2C	Rattus norvegicus (Norway rat)	IC50 (µMol)	0.3500	0.0004	0.6298	10.0000	AID6418
Alpha-2A adrenergic receptor	Homo sapiens (human)	IC50 (µMol)	0.0003	0.0000	1.4421	7.3470	AID36031
Tryptophan 5-hydroxylase 1	Rattus norvegicus (Norway rat)	Ki	0.0005	0.0005	0.0914	0.4900	AID64525
Cytochrome P450 2C9	Homo sapiens (human)	IC50 (µMol)	50.0000	0.0000	2.8005	10.0000	AID1210069
Angiotensin-converting enzyme	Oryctolagus cuniculus (rabbit)	IC50 (µMol)	27.8497	0.0000	1.6129	10.0000	AID625171
Angiotensin-converting enzyme	Oryctolagus cuniculus (rabbit)	Ki	22.8166	0.0004	2.0337	8.6606	AID625171
5-hydroxytryptamine receptor 2A	Rattus norvegicus (Norway rat)	IC50 (µMol)	0.3500	0.0004	0.9086	10.0000	AID6418
Alpha-1B adrenergic receptor	Rattus norvegicus (Norway rat)	IC50 (µMol)	0.0034	0.0002	1.8742	10.0000	AID441348
Alpha-2B adrenergic receptor	Homo sapiens (human)	IC50 (µMol)	0.0003	0.0000	1.2380	8.1590	AID36031
Alpha-2C adrenergic receptor	Homo sapiens (human)	IC50 (µMol)	0.0003	0.0000	1.4725	7.8980	AID36031
5-hydroxytryptamine receptor 1A	Rattus norvegicus (Norway rat)	IC50 (µMol)	0.3500	0.0003	1.3833	8.4000	AID6418
Sodium-dependent noradrenaline transporter	Homo sapiens (human)	IC50 (µMol)	0.0031	0.0008	1.5416	20.0000	AID1824591; AID339393; AID351894; AID352215; AID378466; AID387487; AID410149; AID431881; AID441348; AID446936; AID459949; AID459950; AID481497; AID619830; AID751640; AID773432
Sodium-dependent noradrenaline transporter	Homo sapiens (human)	Ki	0.0405	0.0003	1.4656	10.0000	AID1063770; AID1626219; AID1799301; AID1831035; AID284828; AID338159; AID339392; AID431485; AID431882; AID452389; AID483451; AID483452; AID619831; AID751640
Sodium-dependent dopamine transporter	Rattus norvegicus (Norway rat)	IC50 (µMol)	7.8000	0.0007	0.9774	9.7000	AID181678
Sodium-dependent dopamine transporter	Rattus norvegicus (Norway rat)	Ki	7.0000	0.0003	0.3708	8.1600	AID238633; AID65494
5-hydroxytryptamine receptor 2A	Homo sapiens (human)	Ki	0.0803	0.0000	0.3855	10.0000	AID1799301; AID5444
5-hydroxytryptamine receptor 1B	Rattus norvegicus (Norway rat)	IC50 (µMol)	0.3500	0.0005	1.4835	7.8000	AID6418
5-hydroxytryptamine receptor 1D	Rattus norvegicus (Norway rat)	IC50 (µMol)	0.3500	0.0031	1.7360	7.8000	AID6418
5-hydroxytryptamine receptor 1F	Rattus norvegicus (Norway rat)	IC50 (µMol)	0.3500	0.0050	1.7962	7.8000	AID6418
5-hydroxytryptamine receptor 2B	Rattus norvegicus (Norway rat)	IC50 (µMol)	0.3500	0.0004	0.6156	10.0000	AID6418
5-hydroxytryptamine receptor 6	Rattus norvegicus (Norway rat)	IC50 (µMol)	0.3500	0.0050	1.5089	4.6000	AID6418
Histamine H1 receptor	Rattus norvegicus (Norway rat)	IC50 (µMol)	0.0008	0.0000	0.3227	1.2589	AID87513
Sodium-dependent serotonin transporter	Homo sapiens (human)	IC50 (µMol)	0.1961	0.0001	0.8645	8.7096	AID289407; AID289408; AID351887; AID729797
Sodium-dependent serotonin transporter	Homo sapiens (human)	Ki	0.0200	0.0000	0.7048	8.1930	AID537571
Sodium-dependent serotonin transporter	Rattus norvegicus (Norway rat)	IC50 (µMol)	20.0000	0.0003	0.8197	8.4900	AID181681
Sodium-dependent serotonin transporter	Rattus norvegicus (Norway rat)	Ki	0.1630	0.0000	0.7056	10.0000	AID204709
5-hydroxytryptamine receptor 7	Rattus norvegicus (Norway rat)	IC50 (µMol)	0.3500	0.0050	1.4282	4.6000	AID6418
5-hydroxytryptamine receptor 5A	Rattus norvegicus (Norway rat)	IC50 (µMol)	0.3500	0.0050	1.3598	4.6000	AID6418
5-hydroxytryptamine receptor 5B	Rattus norvegicus (Norway rat)	IC50 (µMol)	0.3500	0.0050	1.3598	4.6000	AID6418
5-hydroxytryptamine receptor 3A	Rattus norvegicus (Norway rat)	IC50 (µMol)	0.3500	0.0002	1.1351	4.6000	AID6418
Alpha-1A adrenergic receptor	Rattus norvegicus (Norway rat)	IC50 (µMol)	0.0003	0.0000	1.8194	10.0000	AID36031
Histamine H2 receptor	Cavia porcellus (domestic guinea pig)	IC50 (µMol)	3.8000	0.0040	2.1555	7.2000	AID87880
5-hydroxytryptamine receptor 7	Cavia porcellus (domestic guinea pig)	IC50 (µMol)	56.8000	2.0300	5.5313	9.9000	AID386625
Cytochrome P450 2J2	Homo sapiens (human)	IC50 (µMol)	50.0000	0.0120	2.5312	9.4700	AID1210069
Voltage-dependent N-type calcium channel subunit alpha-1B	Homo sapiens (human)	IC50 (µMol)	11.0000	0.0400	4.1137	10.0000	AID1850268
Sodium-dependent dopamine transporter	Homo sapiens (human)	IC50 (µMol)	41.6000	0.0007	1.8419	46.0000	AID289403; AID289404; AID289405; AID289406; AID351888
Sodium-dependent dopamine transporter	Homo sapiens (human)	Ki	0.7504	0.0002	1.1115	8.0280	AID64512; AID64525
Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)	IC50 (µMol)	4.7093	0.0009	1.9014	10.0000	AID1207212; AID161281; AID243151; AID397743; AID408340; AID576612; AID625171
Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)	Ki	22.8166	0.0021	1.8407	10.0000	AID625171
Sodium channel protein type 5 subunit alpha	Homo sapiens (human)	IC50 (µMol)	1.5200	0.0003	3.6484	9.2000	AID1207153
5-hydroxytryptamine receptor 4	Rattus norvegicus (Norway rat)	IC50 (µMol)	0.3500	0.0050	1.3552	4.6000	AID6418
Solute carrier family 22 member 1	Rattus norvegicus (Norway rat)	IC50 (µMol)	17.5000	0.1800	3.6857	8.8000	AID681159
Solute carrier family 22 member 1	Rattus norvegicus (Norway rat)	Ki	2.8000	0.1300	2.3785	6.9000	AID681157
Nuclear receptor subfamily 3 group C member 3	Bos taurus (cattle)	IC50 (µMol)	27.8497	0.1048	2.8398	8.3173	AID625171
Nuclear receptor subfamily 3 group C member 3	Bos taurus (cattle)	Ki	22.8166	0.0858	2.9542	8.6606	AID625171
Canalicular multispecific organic anion transporter 1	Homo sapiens (human)	IC50 (µMol)	133.0000	2.4100	6.3433	10.0000	AID1473739
5-hydroxytryptamine receptor 3B	Rattus norvegicus (Norway rat)	IC50 (µMol)	0.3500	0.0004	1.1742	4.6000	AID6418
Histamine H3 receptor	Rattus norvegicus (Norway rat)	Ki	5.0000	0.0001	0.2963	8.5110	AID537544
Solute carrier family 22 member 2	Rattus norvegicus (Norway rat)	IC50 (µMol)	10.0000	1.0000	4.4467	10.0000	AID681158
Transporter	Rattus norvegicus (Norway rat)	IC50 (µMol)	10.6500	0.0008	1.9562	8.8000	AID181678; AID181680
Transporter	Rattus norvegicus (Norway rat)	Ki	0.0074	0.0001	0.8667	10.0000	AID145400; AID238634
Histamine H3 receptor	Homo sapiens (human)	Ki	5.0000	0.0001	0.3399	8.5110	AID537545
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023]

Protein	Taxonomy	Measurement	Average	Min (ref.)	Avg (ref.)	Max (ref.)	Bioassay(s)
Albumin	Homo sapiens (human)	Kd	851.1380	0.0893	3.3135	8.0000	AID327170
Sodium-dependent noradrenaline transporter	Homo sapiens (human)	Kd	0.0008	0.0008	0.2533	1.0600	AID537546
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023]

Protein	Taxonomy	Measurement	Average	Min (ref.)	Avg (ref.)	Max (ref.)	Bioassay(s)
Histamine H2 receptor	Cavia porcellus (domestic guinea pig)	K0.5	0.0454	0.0001	0.4036	4.8000	AID88008
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023]

Process	via Protein(s)	Taxonomy
activation of cysteine-type endopeptidase activity involved in apoptotic process	Solute carrier family 22 member 2	Homo sapiens (human)
positive regulation of gene expression	Solute carrier family 22 member 2	Homo sapiens (human)
organic cation transport	Solute carrier family 22 member 2	Homo sapiens (human)
monoatomic cation transport	Solute carrier family 22 member 2	Homo sapiens (human)
neurotransmitter transport	Solute carrier family 22 member 2	Homo sapiens (human)
serotonin transport	Solute carrier family 22 member 2	Homo sapiens (human)
body fluid secretion	Solute carrier family 22 member 2	Homo sapiens (human)
organic cation transport	Solute carrier family 22 member 2	Homo sapiens (human)
quaternary ammonium group transport	Solute carrier family 22 member 2	Homo sapiens (human)
prostaglandin transport	Solute carrier family 22 member 2	Homo sapiens (human)
amine transport	Solute carrier family 22 member 2	Homo sapiens (human)
putrescine transport	Solute carrier family 22 member 2	Homo sapiens (human)
spermidine transport	Solute carrier family 22 member 2	Homo sapiens (human)
acetylcholine transport	Solute carrier family 22 member 2	Homo sapiens (human)
choline transport	Solute carrier family 22 member 2	Homo sapiens (human)
dopamine transport	Solute carrier family 22 member 2	Homo sapiens (human)
norepinephrine transport	Solute carrier family 22 member 2	Homo sapiens (human)
xenobiotic transport	Solute carrier family 22 member 2	Homo sapiens (human)
epinephrine transport	Solute carrier family 22 member 2	Homo sapiens (human)
histamine transport	Solute carrier family 22 member 2	Homo sapiens (human)
serotonin uptake	Solute carrier family 22 member 2	Homo sapiens (human)
histamine uptake	Solute carrier family 22 member 2	Homo sapiens (human)
norepinephrine uptake	Solute carrier family 22 member 2	Homo sapiens (human)
thiamine transmembrane transport	Solute carrier family 22 member 2	Homo sapiens (human)
purine-containing compound transmembrane transport	Solute carrier family 22 member 2	Homo sapiens (human)
amino acid import across plasma membrane	Solute carrier family 22 member 2	Homo sapiens (human)
dopamine uptake	Solute carrier family 22 member 2	Homo sapiens (human)
L-arginine import across plasma membrane	Solute carrier family 22 member 2	Homo sapiens (human)
export across plasma membrane	Solute carrier family 22 member 2	Homo sapiens (human)
transport across blood-brain barrier	Solute carrier family 22 member 2	Homo sapiens (human)
L-alpha-amino acid transmembrane transport	Solute carrier family 22 member 2	Homo sapiens (human)
spermidine transmembrane transport	Solute carrier family 22 member 2	Homo sapiens (human)
L-arginine transmembrane transport	Solute carrier family 22 member 2	Homo sapiens (human)
cellular detoxification	Solute carrier family 22 member 2	Homo sapiens (human)
xenobiotic transport across blood-brain barrier	Solute carrier family 22 member 2	Homo sapiens (human)
xenobiotic metabolic process	Solute carrier family 22 member 1	Homo sapiens (human)
neurotransmitter transport	Solute carrier family 22 member 1	Homo sapiens (human)
serotonin transport	Solute carrier family 22 member 1	Homo sapiens (human)
establishment or maintenance of transmembrane electrochemical gradient	Solute carrier family 22 member 1	Homo sapiens (human)
organic cation transport	Solute carrier family 22 member 1	Homo sapiens (human)
quaternary ammonium group transport	Solute carrier family 22 member 1	Homo sapiens (human)
prostaglandin transport	Solute carrier family 22 member 1	Homo sapiens (human)
monoamine transport	Solute carrier family 22 member 1	Homo sapiens (human)
putrescine transport	Solute carrier family 22 member 1	Homo sapiens (human)
spermidine transport	Solute carrier family 22 member 1	Homo sapiens (human)
acetylcholine transport	Solute carrier family 22 member 1	Homo sapiens (human)
dopamine transport	Solute carrier family 22 member 1	Homo sapiens (human)
norepinephrine transport	Solute carrier family 22 member 1	Homo sapiens (human)
thiamine transport	Solute carrier family 22 member 1	Homo sapiens (human)
xenobiotic transport	Solute carrier family 22 member 1	Homo sapiens (human)
epinephrine transport	Solute carrier family 22 member 1	Homo sapiens (human)
serotonin uptake	Solute carrier family 22 member 1	Homo sapiens (human)
norepinephrine uptake	Solute carrier family 22 member 1	Homo sapiens (human)
thiamine transmembrane transport	Solute carrier family 22 member 1	Homo sapiens (human)
metanephric proximal tubule development	Solute carrier family 22 member 1	Homo sapiens (human)
purine-containing compound transmembrane transport	Solute carrier family 22 member 1	Homo sapiens (human)
dopamine uptake	Solute carrier family 22 member 1	Homo sapiens (human)
monoatomic cation transmembrane transport	Solute carrier family 22 member 1	Homo sapiens (human)
transport across blood-brain barrier	Solute carrier family 22 member 1	Homo sapiens (human)
(R)-carnitine transmembrane transport	Solute carrier family 22 member 1	Homo sapiens (human)
acyl carnitine transmembrane transport	Solute carrier family 22 member 1	Homo sapiens (human)
spermidine transmembrane transport	Solute carrier family 22 member 1	Homo sapiens (human)
cellular detoxification	Solute carrier family 22 member 1	Homo sapiens (human)
xenobiotic transport across blood-brain barrier	Solute carrier family 22 member 1	Homo sapiens (human)
lipid metabolic process	Polyunsaturated fatty acid lipoxygenase ALOX15B	Homo sapiens (human)
phospholipid metabolic process	Polyunsaturated fatty acid lipoxygenase ALOX15B	Homo sapiens (human)
apoptotic process	Polyunsaturated fatty acid lipoxygenase ALOX15B	Homo sapiens (human)
negative regulation of cell population proliferation	Polyunsaturated fatty acid lipoxygenase ALOX15B	Homo sapiens (human)
positive regulation of macrophage derived foam cell differentiation	Polyunsaturated fatty acid lipoxygenase ALOX15B	Homo sapiens (human)
arachidonic acid metabolic process	Polyunsaturated fatty acid lipoxygenase ALOX15B	Homo sapiens (human)
negative regulation of cell migration	Polyunsaturated fatty acid lipoxygenase ALOX15B	Homo sapiens (human)
prostate gland development	Polyunsaturated fatty acid lipoxygenase ALOX15B	Homo sapiens (human)
regulation of epithelial cell differentiation	Polyunsaturated fatty acid lipoxygenase ALOX15B	Homo sapiens (human)
positive regulation of chemokine production	Polyunsaturated fatty acid lipoxygenase ALOX15B	Homo sapiens (human)
positive regulation of peroxisome proliferator activated receptor signaling pathway	Polyunsaturated fatty acid lipoxygenase ALOX15B	Homo sapiens (human)
positive regulation of keratinocyte differentiation	Polyunsaturated fatty acid lipoxygenase ALOX15B	Homo sapiens (human)
negative regulation of cell cycle	Polyunsaturated fatty acid lipoxygenase ALOX15B	Homo sapiens (human)
negative regulation of growth	Polyunsaturated fatty acid lipoxygenase ALOX15B	Homo sapiens (human)
hepoxilin biosynthetic process	Polyunsaturated fatty acid lipoxygenase ALOX15B	Homo sapiens (human)
endocannabinoid signaling pathway	Polyunsaturated fatty acid lipoxygenase ALOX15B	Homo sapiens (human)
cannabinoid biosynthetic process	Polyunsaturated fatty acid lipoxygenase ALOX15B	Homo sapiens (human)
lipoxin A4 biosynthetic process	Polyunsaturated fatty acid lipoxygenase ALOX15B	Homo sapiens (human)
linoleic acid metabolic process	Polyunsaturated fatty acid lipoxygenase ALOX15B	Homo sapiens (human)
lipid oxidation	Polyunsaturated fatty acid lipoxygenase ALOX15B	Homo sapiens (human)
lipoxygenase pathway	Polyunsaturated fatty acid lipoxygenase ALOX15B	Homo sapiens (human)
xenobiotic metabolic process	ATP-binding cassette sub-family C member 3	Homo sapiens (human)
xenobiotic transmembrane transport	ATP-binding cassette sub-family C member 3	Homo sapiens (human)
bile acid and bile salt transport	ATP-binding cassette sub-family C member 3	Homo sapiens (human)
glucuronoside transport	ATP-binding cassette sub-family C member 3	Homo sapiens (human)
xenobiotic transport	ATP-binding cassette sub-family C member 3	Homo sapiens (human)
transmembrane transport	ATP-binding cassette sub-family C member 3	Homo sapiens (human)
leukotriene transport	ATP-binding cassette sub-family C member 3	Homo sapiens (human)
monoatomic anion transmembrane transport	ATP-binding cassette sub-family C member 3	Homo sapiens (human)
transport across blood-brain barrier	ATP-binding cassette sub-family C member 3	Homo sapiens (human)
prostaglandin secretion	Multidrug resistance-associated protein 4	Homo sapiens (human)
cilium assembly	Multidrug resistance-associated protein 4	Homo sapiens (human)
platelet degranulation	Multidrug resistance-associated protein 4	Homo sapiens (human)
xenobiotic metabolic process	Multidrug resistance-associated protein 4	Homo sapiens (human)
xenobiotic transmembrane transport	Multidrug resistance-associated protein 4	Homo sapiens (human)
bile acid and bile salt transport	Multidrug resistance-associated protein 4	Homo sapiens (human)
prostaglandin transport	Multidrug resistance-associated protein 4	Homo sapiens (human)
urate transport	Multidrug resistance-associated protein 4	Homo sapiens (human)
glutathione transmembrane transport	Multidrug resistance-associated protein 4	Homo sapiens (human)
transmembrane transport	Multidrug resistance-associated protein 4	Homo sapiens (human)
cAMP transport	Multidrug resistance-associated protein 4	Homo sapiens (human)
leukotriene transport	Multidrug resistance-associated protein 4	Homo sapiens (human)
monoatomic anion transmembrane transport	Multidrug resistance-associated protein 4	Homo sapiens (human)
export across plasma membrane	Multidrug resistance-associated protein 4	Homo sapiens (human)
transport across blood-brain barrier	Multidrug resistance-associated protein 4	Homo sapiens (human)
guanine nucleotide transmembrane transport	Multidrug resistance-associated protein 4	Homo sapiens (human)
histamine metabolic process	Solute carrier family 22 member 3	Homo sapiens (human)
organic cation transport	Solute carrier family 22 member 3	Homo sapiens (human)
quaternary ammonium group transport	Solute carrier family 22 member 3	Homo sapiens (human)
monoatomic ion transport	Solute carrier family 22 member 3	Homo sapiens (human)
neurotransmitter transport	Solute carrier family 22 member 3	Homo sapiens (human)
serotonin transport	Solute carrier family 22 member 3	Homo sapiens (human)
organic cation transport	Solute carrier family 22 member 3	Homo sapiens (human)
quaternary ammonium group transport	Solute carrier family 22 member 3	Homo sapiens (human)
organic anion transport	Solute carrier family 22 member 3	Homo sapiens (human)
monocarboxylic acid transport	Solute carrier family 22 member 3	Homo sapiens (human)
monoamine transport	Solute carrier family 22 member 3	Homo sapiens (human)
spermidine transport	Solute carrier family 22 member 3	Homo sapiens (human)
dopamine transport	Solute carrier family 22 member 3	Homo sapiens (human)
norepinephrine transport	Solute carrier family 22 member 3	Homo sapiens (human)
regulation of appetite	Solute carrier family 22 member 3	Homo sapiens (human)
xenobiotic transport	Solute carrier family 22 member 3	Homo sapiens (human)
epinephrine transport	Solute carrier family 22 member 3	Homo sapiens (human)
histamine transport	Solute carrier family 22 member 3	Homo sapiens (human)
serotonin uptake	Solute carrier family 22 member 3	Homo sapiens (human)
histamine uptake	Solute carrier family 22 member 3	Homo sapiens (human)
norepinephrine uptake	Solute carrier family 22 member 3	Homo sapiens (human)
epinephrine uptake	Solute carrier family 22 member 3	Homo sapiens (human)
purine-containing compound transmembrane transport	Solute carrier family 22 member 3	Homo sapiens (human)
dopamine uptake	Solute carrier family 22 member 3	Homo sapiens (human)
transport across blood-brain barrier	Solute carrier family 22 member 3	Homo sapiens (human)
spermidine transmembrane transport	Solute carrier family 22 member 3	Homo sapiens (human)
cellular detoxification	Solute carrier family 22 member 3	Homo sapiens (human)
fatty acid metabolic process	Bile salt export pump	Homo sapiens (human)
bile acid biosynthetic process	Bile salt export pump	Homo sapiens (human)
xenobiotic metabolic process	Bile salt export pump	Homo sapiens (human)
xenobiotic transmembrane transport	Bile salt export pump	Homo sapiens (human)
response to oxidative stress	Bile salt export pump	Homo sapiens (human)
bile acid metabolic process	Bile salt export pump	Homo sapiens (human)
response to organic cyclic compound	Bile salt export pump	Homo sapiens (human)
bile acid and bile salt transport	Bile salt export pump	Homo sapiens (human)
canalicular bile acid transport	Bile salt export pump	Homo sapiens (human)
protein ubiquitination	Bile salt export pump	Homo sapiens (human)
regulation of fatty acid beta-oxidation	Bile salt export pump	Homo sapiens (human)
carbohydrate transmembrane transport	Bile salt export pump	Homo sapiens (human)
bile acid signaling pathway	Bile salt export pump	Homo sapiens (human)
cholesterol homeostasis	Bile salt export pump	Homo sapiens (human)
response to estrogen	Bile salt export pump	Homo sapiens (human)
response to ethanol	Bile salt export pump	Homo sapiens (human)
xenobiotic export from cell	Bile salt export pump	Homo sapiens (human)
lipid homeostasis	Bile salt export pump	Homo sapiens (human)
phospholipid homeostasis	Bile salt export pump	Homo sapiens (human)
positive regulation of bile acid secretion	Bile salt export pump	Homo sapiens (human)
regulation of bile acid metabolic process	Bile salt export pump	Homo sapiens (human)
transmembrane transport	Bile salt export pump	Homo sapiens (human)
cellular response to starvation	Albumin	Homo sapiens (human)
negative regulation of mitochondrial depolarization	Albumin	Homo sapiens (human)
cellular response to calcium ion starvation	Albumin	Homo sapiens (human)
cellular oxidant detoxification	Albumin	Homo sapiens (human)
transport	Albumin	Homo sapiens (human)
positive regulation of cytokine production	Alpha-2A adrenergic receptor	Homo sapiens (human)
DNA replication	Alpha-2A adrenergic receptor	Homo sapiens (human)
G protein-coupled receptor signaling pathway	Alpha-2A adrenergic receptor	Homo sapiens (human)
adenylate cyclase-activating G protein-coupled receptor signaling pathway	Alpha-2A adrenergic receptor	Homo sapiens (human)
adenylate cyclase-inhibiting G protein-coupled receptor signaling pathway	Alpha-2A adrenergic receptor	Homo sapiens (human)
Ras protein signal transduction	Alpha-2A adrenergic receptor	Homo sapiens (human)
Rho protein signal transduction	Alpha-2A adrenergic receptor	Homo sapiens (human)
female pregnancy	Alpha-2A adrenergic receptor	Homo sapiens (human)
positive regulation of cell population proliferation	Alpha-2A adrenergic receptor	Homo sapiens (human)
negative regulation of norepinephrine secretion	Alpha-2A adrenergic receptor	Homo sapiens (human)
regulation of vasoconstriction	Alpha-2A adrenergic receptor	Homo sapiens (human)
actin cytoskeleton organization	Alpha-2A adrenergic receptor	Homo sapiens (human)
platelet activation	Alpha-2A adrenergic receptor	Homo sapiens (human)
positive regulation of cell migration	Alpha-2A adrenergic receptor	Homo sapiens (human)
activation of protein kinase activity	Alpha-2A adrenergic receptor	Homo sapiens (human)
activation of protein kinase B activity	Alpha-2A adrenergic receptor	Homo sapiens (human)
negative regulation of epinephrine secretion	Alpha-2A adrenergic receptor	Homo sapiens (human)
cellular response to hormone stimulus	Alpha-2A adrenergic receptor	Homo sapiens (human)
receptor transactivation	Alpha-2A adrenergic receptor	Homo sapiens (human)
vasodilation	Alpha-2A adrenergic receptor	Homo sapiens (human)
glucose homeostasis	Alpha-2A adrenergic receptor	Homo sapiens (human)
fear response	Alpha-2A adrenergic receptor	Homo sapiens (human)
positive regulation of potassium ion transport	Alpha-2A adrenergic receptor	Homo sapiens (human)
positive regulation of MAP kinase activity	Alpha-2A adrenergic receptor	Homo sapiens (human)
positive regulation of MAPK cascade	Alpha-2A adrenergic receptor	Homo sapiens (human)
positive regulation of epidermal growth factor receptor signaling pathway	Alpha-2A adrenergic receptor	Homo sapiens (human)
negative regulation of calcium ion-dependent exocytosis	Alpha-2A adrenergic receptor	Homo sapiens (human)
negative regulation of insulin secretion	Alpha-2A adrenergic receptor	Homo sapiens (human)
intestinal absorption	Alpha-2A adrenergic receptor	Homo sapiens (human)
thermoception	Alpha-2A adrenergic receptor	Homo sapiens (human)
negative regulation of lipid catabolic process	Alpha-2A adrenergic receptor	Homo sapiens (human)
positive regulation of membrane protein ectodomain proteolysis	Alpha-2A adrenergic receptor	Homo sapiens (human)
negative regulation of calcium ion transport	Alpha-2A adrenergic receptor	Homo sapiens (human)
negative regulation of insulin secretion involved in cellular response to glucose stimulus	Alpha-2A adrenergic receptor	Homo sapiens (human)
negative regulation of uterine smooth muscle contraction	Alpha-2A adrenergic receptor	Homo sapiens (human)
adrenergic receptor signaling pathway	Alpha-2A adrenergic receptor	Homo sapiens (human)
adenylate cyclase-activating adrenergic receptor signaling pathway	Alpha-2A adrenergic receptor	Homo sapiens (human)
adenylate cyclase-inhibiting adrenergic receptor signaling pathway	Alpha-2A adrenergic receptor	Homo sapiens (human)
phospholipase C-activating adrenergic receptor signaling pathway	Alpha-2A adrenergic receptor	Homo sapiens (human)
positive regulation of wound healing	Alpha-2A adrenergic receptor	Homo sapiens (human)
presynaptic modulation of chemical synaptic transmission	Alpha-2A adrenergic receptor	Homo sapiens (human)
negative regulation of calcium ion transmembrane transporter activity	Alpha-2A adrenergic receptor	Homo sapiens (human)
xenobiotic metabolic process	Cytochrome P450 2C9	Homo sapiens (human)
steroid metabolic process	Cytochrome P450 2C9	Homo sapiens (human)
cholesterol metabolic process	Cytochrome P450 2C9	Homo sapiens (human)
estrogen metabolic process	Cytochrome P450 2C9	Homo sapiens (human)
monoterpenoid metabolic process	Cytochrome P450 2C9	Homo sapiens (human)
epoxygenase P450 pathway	Cytochrome P450 2C9	Homo sapiens (human)
urea metabolic process	Cytochrome P450 2C9	Homo sapiens (human)
monocarboxylic acid metabolic process	Cytochrome P450 2C9	Homo sapiens (human)
xenobiotic catabolic process	Cytochrome P450 2C9	Homo sapiens (human)
long-chain fatty acid biosynthetic process	Cytochrome P450 2C9	Homo sapiens (human)
amide metabolic process	Cytochrome P450 2C9	Homo sapiens (human)
icosanoid biosynthetic process	Cytochrome P450 2C9	Homo sapiens (human)
oxidative demethylation	Cytochrome P450 2C9	Homo sapiens (human)
omega-hydroxylase P450 pathway	Cytochrome P450 2C9	Homo sapiens (human)
MAPK cascade	Alpha-2B adrenergic receptor	Homo sapiens (human)
angiogenesis	Alpha-2B adrenergic receptor	Homo sapiens (human)
regulation of vascular associated smooth muscle contraction	Alpha-2B adrenergic receptor	Homo sapiens (human)
G protein-coupled receptor signaling pathway	Alpha-2B adrenergic receptor	Homo sapiens (human)
cell-cell signaling	Alpha-2B adrenergic receptor	Homo sapiens (human)
female pregnancy	Alpha-2B adrenergic receptor	Homo sapiens (human)
negative regulation of norepinephrine secretion	Alpha-2B adrenergic receptor	Homo sapiens (human)
platelet activation	Alpha-2B adrenergic receptor	Homo sapiens (human)
activation of protein kinase B activity	Alpha-2B adrenergic receptor	Homo sapiens (human)
negative regulation of epinephrine secretion	Alpha-2B adrenergic receptor	Homo sapiens (human)
receptor transactivation	Alpha-2B adrenergic receptor	Homo sapiens (human)
positive regulation of MAPK cascade	Alpha-2B adrenergic receptor	Homo sapiens (human)
positive regulation of neuron differentiation	Alpha-2B adrenergic receptor	Homo sapiens (human)
positive regulation of blood pressure	Alpha-2B adrenergic receptor	Homo sapiens (human)
positive regulation of uterine smooth muscle contraction	Alpha-2B adrenergic receptor	Homo sapiens (human)
adrenergic receptor signaling pathway	Alpha-2B adrenergic receptor	Homo sapiens (human)
adenylate cyclase-activating adrenergic receptor signaling pathway	Alpha-2B adrenergic receptor	Homo sapiens (human)
regulation of smooth muscle contraction	Alpha-2C adrenergic receptor	Homo sapiens (human)
G protein-coupled receptor signaling pathway	Alpha-2C adrenergic receptor	Homo sapiens (human)
cell-cell signaling	Alpha-2C adrenergic receptor	Homo sapiens (human)
negative regulation of norepinephrine secretion	Alpha-2C adrenergic receptor	Homo sapiens (human)
regulation of vasoconstriction	Alpha-2C adrenergic receptor	Homo sapiens (human)
platelet activation	Alpha-2C adrenergic receptor	Homo sapiens (human)
activation of protein kinase B activity	Alpha-2C adrenergic receptor	Homo sapiens (human)
negative regulation of epinephrine secretion	Alpha-2C adrenergic receptor	Homo sapiens (human)
receptor transactivation	Alpha-2C adrenergic receptor	Homo sapiens (human)
positive regulation of MAPK cascade	Alpha-2C adrenergic receptor	Homo sapiens (human)
positive regulation of neuron differentiation	Alpha-2C adrenergic receptor	Homo sapiens (human)
adrenergic receptor signaling pathway	Alpha-2C adrenergic receptor	Homo sapiens (human)
adenylate cyclase-activating adrenergic receptor signaling pathway	Alpha-2C adrenergic receptor	Homo sapiens (human)
negative regulation of insulin secretion	Alpha-2C adrenergic receptor	Homo sapiens (human)
monoamine transport	Sodium-dependent noradrenaline transporter	Homo sapiens (human)
neurotransmitter transport	Sodium-dependent noradrenaline transporter	Homo sapiens (human)
chemical synaptic transmission	Sodium-dependent noradrenaline transporter	Homo sapiens (human)
response to xenobiotic stimulus	Sodium-dependent noradrenaline transporter	Homo sapiens (human)
response to pain	Sodium-dependent noradrenaline transporter	Homo sapiens (human)
norepinephrine uptake	Sodium-dependent noradrenaline transporter	Homo sapiens (human)
neuron cellular homeostasis	Sodium-dependent noradrenaline transporter	Homo sapiens (human)
amino acid transport	Sodium-dependent noradrenaline transporter	Homo sapiens (human)
norepinephrine transport	Sodium-dependent noradrenaline transporter	Homo sapiens (human)
dopamine uptake involved in synaptic transmission	Sodium-dependent noradrenaline transporter	Homo sapiens (human)
sodium ion transmembrane transport	Sodium-dependent noradrenaline transporter	Homo sapiens (human)
temperature homeostasis	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
positive regulation of cytokine production involved in immune response	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
glycolytic process	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
intracellular calcium ion homeostasis	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
activation of phospholipase C activity	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
positive regulation of cytosolic calcium ion concentration	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
memory	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
positive regulation of cell population proliferation	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
response to xenobiotic stimulus	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
positive regulation of phosphatidylinositol biosynthetic process	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
regulation of dopamine secretion	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
artery smooth muscle contraction	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
urinary bladder smooth muscle contraction	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
positive regulation of heat generation	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
negative regulation of potassium ion transport	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
phosphatidylinositol 3-kinase/protein kinase B signal transduction	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
positive regulation of neuron apoptotic process	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
protein localization to cytoskeleton	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
positive regulation of fat cell differentiation	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
positive regulation of glycolytic process	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
positive regulation of vasoconstriction	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
symbiont entry into host cell	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
sensitization	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
behavioral response to cocaine	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
positive regulation of inflammatory response	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
positive regulation of peptidyl-tyrosine phosphorylation	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
detection of temperature stimulus involved in sensory perception of pain	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
detection of mechanical stimulus involved in sensory perception of pain	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
release of sequestered calcium ion into cytosol	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
negative regulation of synaptic transmission, glutamatergic	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
positive regulation of ERK1 and ERK2 cascade	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
G protein-coupled serotonin receptor signaling pathway	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
presynaptic modulation of chemical synaptic transmission	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
positive regulation of execution phase of apoptosis	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
positive regulation of platelet aggregation	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
positive regulation of DNA biosynthetic process	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
G protein-coupled receptor signaling pathway, coupled to cyclic nucleotide second messenger	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
phospholipase C-activating serotonin receptor signaling pathway	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
serotonin receptor signaling pathway	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
chemical synaptic transmission	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
monoamine transport	Sodium-dependent serotonin transporter	Homo sapiens (human)
response to hypoxia	Sodium-dependent serotonin transporter	Homo sapiens (human)
neurotransmitter transport	Sodium-dependent serotonin transporter	Homo sapiens (human)
response to nutrient	Sodium-dependent serotonin transporter	Homo sapiens (human)
memory	Sodium-dependent serotonin transporter	Homo sapiens (human)
circadian rhythm	Sodium-dependent serotonin transporter	Homo sapiens (human)
response to xenobiotic stimulus	Sodium-dependent serotonin transporter	Homo sapiens (human)
response to toxic substance	Sodium-dependent serotonin transporter	Homo sapiens (human)
positive regulation of gene expression	Sodium-dependent serotonin transporter	Homo sapiens (human)
positive regulation of serotonin secretion	Sodium-dependent serotonin transporter	Homo sapiens (human)
negative regulation of cerebellar granule cell precursor proliferation	Sodium-dependent serotonin transporter	Homo sapiens (human)
negative regulation of synaptic transmission, dopaminergic	Sodium-dependent serotonin transporter	Homo sapiens (human)
response to estradiol	Sodium-dependent serotonin transporter	Homo sapiens (human)
social behavior	Sodium-dependent serotonin transporter	Homo sapiens (human)
vasoconstriction	Sodium-dependent serotonin transporter	Homo sapiens (human)
sperm ejaculation	Sodium-dependent serotonin transporter	Homo sapiens (human)
negative regulation of neuron differentiation	Sodium-dependent serotonin transporter	Homo sapiens (human)
positive regulation of cell cycle	Sodium-dependent serotonin transporter	Homo sapiens (human)
negative regulation of organ growth	Sodium-dependent serotonin transporter	Homo sapiens (human)
behavioral response to cocaine	Sodium-dependent serotonin transporter	Homo sapiens (human)
enteric nervous system development	Sodium-dependent serotonin transporter	Homo sapiens (human)
brain morphogenesis	Sodium-dependent serotonin transporter	Homo sapiens (human)
serotonin uptake	Sodium-dependent serotonin transporter	Homo sapiens (human)
membrane depolarization	Sodium-dependent serotonin transporter	Homo sapiens (human)
platelet aggregation	Sodium-dependent serotonin transporter	Homo sapiens (human)
cellular response to retinoic acid	Sodium-dependent serotonin transporter	Homo sapiens (human)
cellular response to cGMP	Sodium-dependent serotonin transporter	Homo sapiens (human)
regulation of thalamus size	Sodium-dependent serotonin transporter	Homo sapiens (human)
conditioned place preference	Sodium-dependent serotonin transporter	Homo sapiens (human)
sodium ion transmembrane transport	Sodium-dependent serotonin transporter	Homo sapiens (human)
amino acid transport	Sodium-dependent serotonin transporter	Homo sapiens (human)
fatty acid metabolic process	Cytochrome P450 2J2	Homo sapiens (human)
icosanoid metabolic process	Cytochrome P450 2J2	Homo sapiens (human)
xenobiotic metabolic process	Cytochrome P450 2J2	Homo sapiens (human)
regulation of heart contraction	Cytochrome P450 2J2	Homo sapiens (human)
epoxygenase P450 pathway	Cytochrome P450 2J2	Homo sapiens (human)
linoleic acid metabolic process	Cytochrome P450 2J2	Homo sapiens (human)
organic acid metabolic process	Cytochrome P450 2J2	Homo sapiens (human)
modulation of chemical synaptic transmission	Voltage-dependent N-type calcium channel subunit alpha-1B	Homo sapiens (human)
response to amyloid-beta	Voltage-dependent N-type calcium channel subunit alpha-1B	Homo sapiens (human)
chemical synaptic transmission	Voltage-dependent N-type calcium channel subunit alpha-1B	Homo sapiens (human)
calcium ion import across plasma membrane	Voltage-dependent N-type calcium channel subunit alpha-1B	Homo sapiens (human)
monoamine transport	Sodium-dependent dopamine transporter	Homo sapiens (human)
neurotransmitter transport	Sodium-dependent dopamine transporter	Homo sapiens (human)
lactation	Sodium-dependent dopamine transporter	Homo sapiens (human)
sensory perception of smell	Sodium-dependent dopamine transporter	Homo sapiens (human)
locomotory behavior	Sodium-dependent dopamine transporter	Homo sapiens (human)
response to xenobiotic stimulus	Sodium-dependent dopamine transporter	Homo sapiens (human)
response to iron ion	Sodium-dependent dopamine transporter	Homo sapiens (human)
dopamine transport	Sodium-dependent dopamine transporter	Homo sapiens (human)
adenohypophysis development	Sodium-dependent dopamine transporter	Homo sapiens (human)
response to nicotine	Sodium-dependent dopamine transporter	Homo sapiens (human)
positive regulation of multicellular organism growth	Sodium-dependent dopamine transporter	Homo sapiens (human)
regulation of dopamine metabolic process	Sodium-dependent dopamine transporter	Homo sapiens (human)
response to cocaine	Sodium-dependent dopamine transporter	Homo sapiens (human)
dopamine biosynthetic process	Sodium-dependent dopamine transporter	Homo sapiens (human)
dopamine catabolic process	Sodium-dependent dopamine transporter	Homo sapiens (human)
response to ethanol	Sodium-dependent dopamine transporter	Homo sapiens (human)
cognition	Sodium-dependent dopamine transporter	Homo sapiens (human)
dopamine uptake involved in synaptic transmission	Sodium-dependent dopamine transporter	Homo sapiens (human)
response to cAMP	Sodium-dependent dopamine transporter	Homo sapiens (human)
norepinephrine uptake	Sodium-dependent dopamine transporter	Homo sapiens (human)
prepulse inhibition	Sodium-dependent dopamine transporter	Homo sapiens (human)
dopamine uptake	Sodium-dependent dopamine transporter	Homo sapiens (human)
hyaloid vascular plexus regression	Sodium-dependent dopamine transporter	Homo sapiens (human)
amino acid transport	Sodium-dependent dopamine transporter	Homo sapiens (human)
norepinephrine transport	Sodium-dependent dopamine transporter	Homo sapiens (human)
sodium ion transmembrane transport	Sodium-dependent dopamine transporter	Homo sapiens (human)
regulation of heart rate by cardiac conduction	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
regulation of heart rate by hormone	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
regulation of membrane potential	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
positive regulation of DNA-templated transcription	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
potassium ion homeostasis	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
cardiac muscle contraction	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
regulation of membrane repolarization	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
regulation of ventricular cardiac muscle cell membrane repolarization	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
cellular response to xenobiotic stimulus	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
potassium ion transmembrane transport	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
ventricular cardiac muscle cell action potential	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
membrane repolarization	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
membrane depolarization during action potential	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
membrane repolarization during action potential	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
membrane repolarization during cardiac muscle cell action potential	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
regulation of heart rate by cardiac conduction	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
potassium ion export across plasma membrane	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
membrane repolarization during ventricular cardiac muscle cell action potential	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
regulation of potassium ion transmembrane transport	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
negative regulation of potassium ion transmembrane transport	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
positive regulation of potassium ion transmembrane transport	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
negative regulation of potassium ion export across plasma membrane	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
potassium ion import across plasma membrane	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
regulation of heart rate	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
cardiac conduction system development	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
cardiac ventricle development	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
brainstem development	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
sodium ion transport	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
positive regulation of sodium ion transport	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
response to denervation involved in regulation of muscle adaptation	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
telencephalon development	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
cerebellum development	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
sodium ion transmembrane transport	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
odontogenesis of dentin-containing tooth	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
positive regulation of action potential	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
positive regulation of epithelial cell proliferation	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
membrane depolarization	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
cardiac muscle contraction	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
regulation of ventricular cardiac muscle cell membrane repolarization	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
regulation of atrial cardiac muscle cell membrane depolarization	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
regulation of atrial cardiac muscle cell membrane repolarization	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
regulation of ventricular cardiac muscle cell membrane depolarization	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
cellular response to calcium ion	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
cardiac muscle cell action potential involved in contraction	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
regulation of cardiac muscle cell contraction	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
ventricular cardiac muscle cell action potential	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
membrane depolarization during action potential	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
membrane depolarization during cardiac muscle cell action potential	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
atrial cardiac muscle cell action potential	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
SA node cell action potential	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
AV node cell action potential	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
bundle of His cell action potential	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
membrane depolarization during AV node cell action potential	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
membrane depolarization during SA node cell action potential	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
membrane depolarization during Purkinje myocyte cell action potential	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
membrane depolarization during bundle of His cell action potential	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
AV node cell to bundle of His cell communication	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
regulation of heart rate by cardiac conduction	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
membrane depolarization during atrial cardiac muscle cell action potential	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
regulation of sodium ion transmembrane transport	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
xenobiotic metabolic process	Canalicular multispecific organic anion transporter 1	Homo sapiens (human)
xenobiotic transmembrane transport	Canalicular multispecific organic anion transporter 1	Homo sapiens (human)
negative regulation of gene expression	Canalicular multispecific organic anion transporter 1	Homo sapiens (human)
bile acid and bile salt transport	Canalicular multispecific organic anion transporter 1	Homo sapiens (human)
bilirubin transport	Canalicular multispecific organic anion transporter 1	Homo sapiens (human)
heme catabolic process	Canalicular multispecific organic anion transporter 1	Homo sapiens (human)
xenobiotic export from cell	Canalicular multispecific organic anion transporter 1	Homo sapiens (human)
transmembrane transport	Canalicular multispecific organic anion transporter 1	Homo sapiens (human)
transepithelial transport	Canalicular multispecific organic anion transporter 1	Homo sapiens (human)
leukotriene transport	Canalicular multispecific organic anion transporter 1	Homo sapiens (human)
monoatomic anion transmembrane transport	Canalicular multispecific organic anion transporter 1	Homo sapiens (human)
transport across blood-brain barrier	Canalicular multispecific organic anion transporter 1	Homo sapiens (human)
xenobiotic transport across blood-brain barrier	Canalicular multispecific organic anion transporter 1	Homo sapiens (human)
negative regulation of receptor internalization	Ataxin-2	Homo sapiens (human)
regulation of translation	Ataxin-2	Homo sapiens (human)
RNA metabolic process	Ataxin-2	Homo sapiens (human)
P-body assembly	Ataxin-2	Homo sapiens (human)
stress granule assembly	Ataxin-2	Homo sapiens (human)
RNA transport	Ataxin-2	Homo sapiens (human)
neurotransmitter secretion	Histamine H3 receptor	Homo sapiens (human)
G protein-coupled serotonin receptor signaling pathway	Histamine H3 receptor	Homo sapiens (human)
G protein-coupled receptor signaling pathway, coupled to cyclic nucleotide second messenger	Histamine H3 receptor	Homo sapiens (human)
chemical synaptic transmission	Histamine H3 receptor	Homo sapiens (human)
adenylate cyclase-inhibiting G protein-coupled acetylcholine receptor signaling pathway	Histamine H3 receptor	Homo sapiens (human)
[Information is prepared from geneontology information from the June-17-2024 release]

Process	via Protein(s)	Taxonomy
amine transmembrane transporter activity	Solute carrier family 22 member 2	Homo sapiens (human)
acetylcholine transmembrane transporter activity	Solute carrier family 22 member 2	Homo sapiens (human)
neurotransmitter transmembrane transporter activity	Solute carrier family 22 member 2	Homo sapiens (human)
monoamine transmembrane transporter activity	Solute carrier family 22 member 2	Homo sapiens (human)
organic anion transmembrane transporter activity	Solute carrier family 22 member 2	Homo sapiens (human)
organic cation transmembrane transporter activity	Solute carrier family 22 member 2	Homo sapiens (human)
prostaglandin transmembrane transporter activity	Solute carrier family 22 member 2	Homo sapiens (human)
L-amino acid transmembrane transporter activity	Solute carrier family 22 member 2	Homo sapiens (human)
pyrimidine nucleoside transmembrane transporter activity	Solute carrier family 22 member 2	Homo sapiens (human)
choline transmembrane transporter activity	Solute carrier family 22 member 2	Homo sapiens (human)
thiamine transmembrane transporter activity	Solute carrier family 22 member 2	Homo sapiens (human)
putrescine transmembrane transporter activity	Solute carrier family 22 member 2	Homo sapiens (human)
efflux transmembrane transporter activity	Solute carrier family 22 member 2	Homo sapiens (human)
spermidine transmembrane transporter activity	Solute carrier family 22 member 2	Homo sapiens (human)
quaternary ammonium group transmembrane transporter activity	Solute carrier family 22 member 2	Homo sapiens (human)
toxin transmembrane transporter activity	Solute carrier family 22 member 2	Homo sapiens (human)
xenobiotic transmembrane transporter activity	Solute carrier family 22 member 2	Homo sapiens (human)
L-arginine transmembrane transporter activity	Solute carrier family 22 member 2	Homo sapiens (human)
acetylcholine transmembrane transporter activity	Solute carrier family 22 member 1	Homo sapiens (human)
neurotransmitter transmembrane transporter activity	Solute carrier family 22 member 1	Homo sapiens (human)
dopamine:sodium symporter activity	Solute carrier family 22 member 1	Homo sapiens (human)
norepinephrine:sodium symporter activity	Solute carrier family 22 member 1	Homo sapiens (human)
protein binding	Solute carrier family 22 member 1	Homo sapiens (human)
monoamine transmembrane transporter activity	Solute carrier family 22 member 1	Homo sapiens (human)
secondary active organic cation transmembrane transporter activity	Solute carrier family 22 member 1	Homo sapiens (human)
organic anion transmembrane transporter activity	Solute carrier family 22 member 1	Homo sapiens (human)
organic cation transmembrane transporter activity	Solute carrier family 22 member 1	Homo sapiens (human)
prostaglandin transmembrane transporter activity	Solute carrier family 22 member 1	Homo sapiens (human)
pyrimidine nucleoside transmembrane transporter activity	Solute carrier family 22 member 1	Homo sapiens (human)
thiamine transmembrane transporter activity	Solute carrier family 22 member 1	Homo sapiens (human)
putrescine transmembrane transporter activity	Solute carrier family 22 member 1	Homo sapiens (human)
spermidine transmembrane transporter activity	Solute carrier family 22 member 1	Homo sapiens (human)
quaternary ammonium group transmembrane transporter activity	Solute carrier family 22 member 1	Homo sapiens (human)
toxin transmembrane transporter activity	Solute carrier family 22 member 1	Homo sapiens (human)
identical protein binding	Solute carrier family 22 member 1	Homo sapiens (human)
xenobiotic transmembrane transporter activity	Solute carrier family 22 member 1	Homo sapiens (human)
(R)-carnitine transmembrane transporter activity	Solute carrier family 22 member 1	Homo sapiens (human)
iron ion binding	Polyunsaturated fatty acid lipoxygenase ALOX15B	Homo sapiens (human)
calcium ion binding	Polyunsaturated fatty acid lipoxygenase ALOX15B	Homo sapiens (human)
protein binding	Polyunsaturated fatty acid lipoxygenase ALOX15B	Homo sapiens (human)
lipid binding	Polyunsaturated fatty acid lipoxygenase ALOX15B	Homo sapiens (human)
linoleate 13S-lipoxygenase activity	Polyunsaturated fatty acid lipoxygenase ALOX15B	Homo sapiens (human)
arachidonate 8(S)-lipoxygenase activity	Polyunsaturated fatty acid lipoxygenase ALOX15B	Homo sapiens (human)
arachidonate 15-lipoxygenase activity	Polyunsaturated fatty acid lipoxygenase ALOX15B	Homo sapiens (human)
linoleate 9S-lipoxygenase activity	Polyunsaturated fatty acid lipoxygenase ALOX15B	Homo sapiens (human)
ATP binding	ATP-binding cassette sub-family C member 3	Homo sapiens (human)
ABC-type xenobiotic transporter activity	ATP-binding cassette sub-family C member 3	Homo sapiens (human)
glucuronoside transmembrane transporter activity	ATP-binding cassette sub-family C member 3	Homo sapiens (human)
ABC-type glutathione S-conjugate transporter activity	ATP-binding cassette sub-family C member 3	Homo sapiens (human)
ABC-type bile acid transporter activity	ATP-binding cassette sub-family C member 3	Homo sapiens (human)
ATP hydrolysis activity	ATP-binding cassette sub-family C member 3	Homo sapiens (human)
ATPase-coupled transmembrane transporter activity	ATP-binding cassette sub-family C member 3	Homo sapiens (human)
xenobiotic transmembrane transporter activity	ATP-binding cassette sub-family C member 3	Homo sapiens (human)
ATPase-coupled inorganic anion transmembrane transporter activity	ATP-binding cassette sub-family C member 3	Homo sapiens (human)
icosanoid transmembrane transporter activity	ATP-binding cassette sub-family C member 3	Homo sapiens (human)
ABC-type transporter activity	ATP-binding cassette sub-family C member 3	Homo sapiens (human)
guanine nucleotide transmembrane transporter activity	Multidrug resistance-associated protein 4	Homo sapiens (human)
protein binding	Multidrug resistance-associated protein 4	Homo sapiens (human)
ATP binding	Multidrug resistance-associated protein 4	Homo sapiens (human)
ABC-type xenobiotic transporter activity	Multidrug resistance-associated protein 4	Homo sapiens (human)
prostaglandin transmembrane transporter activity	Multidrug resistance-associated protein 4	Homo sapiens (human)
urate transmembrane transporter activity	Multidrug resistance-associated protein 4	Homo sapiens (human)
purine nucleotide transmembrane transporter activity	Multidrug resistance-associated protein 4	Homo sapiens (human)
ABC-type glutathione S-conjugate transporter activity	Multidrug resistance-associated protein 4	Homo sapiens (human)
ABC-type bile acid transporter activity	Multidrug resistance-associated protein 4	Homo sapiens (human)
efflux transmembrane transporter activity	Multidrug resistance-associated protein 4	Homo sapiens (human)
15-hydroxyprostaglandin dehydrogenase (NAD+) activity	Multidrug resistance-associated protein 4	Homo sapiens (human)
ATP hydrolysis activity	Multidrug resistance-associated protein 4	Homo sapiens (human)
glutathione transmembrane transporter activity	Multidrug resistance-associated protein 4	Homo sapiens (human)
ATPase-coupled transmembrane transporter activity	Multidrug resistance-associated protein 4	Homo sapiens (human)
xenobiotic transmembrane transporter activity	Multidrug resistance-associated protein 4	Homo sapiens (human)
ATPase-coupled inorganic anion transmembrane transporter activity	Multidrug resistance-associated protein 4	Homo sapiens (human)
ABC-type transporter activity	Multidrug resistance-associated protein 4	Homo sapiens (human)
neurotransmitter transmembrane transporter activity	Solute carrier family 22 member 3	Homo sapiens (human)
protein binding	Solute carrier family 22 member 3	Homo sapiens (human)
monoamine transmembrane transporter activity	Solute carrier family 22 member 3	Homo sapiens (human)
organic anion transmembrane transporter activity	Solute carrier family 22 member 3	Homo sapiens (human)
organic cation transmembrane transporter activity	Solute carrier family 22 member 3	Homo sapiens (human)
spermidine transmembrane transporter activity	Solute carrier family 22 member 3	Homo sapiens (human)
quaternary ammonium group transmembrane transporter activity	Solute carrier family 22 member 3	Homo sapiens (human)
toxin transmembrane transporter activity	Solute carrier family 22 member 3	Homo sapiens (human)
protein binding	Bile salt export pump	Homo sapiens (human)
ATP binding	Bile salt export pump	Homo sapiens (human)
ABC-type xenobiotic transporter activity	Bile salt export pump	Homo sapiens (human)
bile acid transmembrane transporter activity	Bile salt export pump	Homo sapiens (human)
canalicular bile acid transmembrane transporter activity	Bile salt export pump	Homo sapiens (human)
carbohydrate transmembrane transporter activity	Bile salt export pump	Homo sapiens (human)
ABC-type bile acid transporter activity	Bile salt export pump	Homo sapiens (human)
ATP hydrolysis activity	Bile salt export pump	Homo sapiens (human)
oxygen binding	Albumin	Homo sapiens (human)
DNA binding	Albumin	Homo sapiens (human)
fatty acid binding	Albumin	Homo sapiens (human)
copper ion binding	Albumin	Homo sapiens (human)
protein binding	Albumin	Homo sapiens (human)
toxic substance binding	Albumin	Homo sapiens (human)
antioxidant activity	Albumin	Homo sapiens (human)
pyridoxal phosphate binding	Albumin	Homo sapiens (human)
identical protein binding	Albumin	Homo sapiens (human)
protein-folding chaperone binding	Albumin	Homo sapiens (human)
exogenous protein binding	Albumin	Homo sapiens (human)
enterobactin binding	Albumin	Homo sapiens (human)
alpha2-adrenergic receptor activity	Alpha-2A adrenergic receptor	Homo sapiens (human)
protein binding	Alpha-2A adrenergic receptor	Homo sapiens (human)
protein kinase binding	Alpha-2A adrenergic receptor	Homo sapiens (human)
alpha-1B adrenergic receptor binding	Alpha-2A adrenergic receptor	Homo sapiens (human)
alpha-2C adrenergic receptor binding	Alpha-2A adrenergic receptor	Homo sapiens (human)
thioesterase binding	Alpha-2A adrenergic receptor	Homo sapiens (human)
heterotrimeric G-protein binding	Alpha-2A adrenergic receptor	Homo sapiens (human)
protein homodimerization activity	Alpha-2A adrenergic receptor	Homo sapiens (human)
protein heterodimerization activity	Alpha-2A adrenergic receptor	Homo sapiens (human)
epinephrine binding	Alpha-2A adrenergic receptor	Homo sapiens (human)
norepinephrine binding	Alpha-2A adrenergic receptor	Homo sapiens (human)
guanyl-nucleotide exchange factor activity	Alpha-2A adrenergic receptor	Homo sapiens (human)
monooxygenase activity	Cytochrome P450 2C9	Homo sapiens (human)
iron ion binding	Cytochrome P450 2C9	Homo sapiens (human)
arachidonic acid epoxygenase activity	Cytochrome P450 2C9	Homo sapiens (human)
steroid hydroxylase activity	Cytochrome P450 2C9	Homo sapiens (human)
arachidonic acid 14,15-epoxygenase activity	Cytochrome P450 2C9	Homo sapiens (human)
arachidonic acid 11,12-epoxygenase activity	Cytochrome P450 2C9	Homo sapiens (human)
oxidoreductase activity	Cytochrome P450 2C9	Homo sapiens (human)
(S)-limonene 6-monooxygenase activity	Cytochrome P450 2C9	Homo sapiens (human)
(S)-limonene 7-monooxygenase activity	Cytochrome P450 2C9	Homo sapiens (human)
caffeine oxidase activity	Cytochrome P450 2C9	Homo sapiens (human)
(R)-limonene 6-monooxygenase activity	Cytochrome P450 2C9	Homo sapiens (human)
aromatase activity	Cytochrome P450 2C9	Homo sapiens (human)
heme binding	Cytochrome P450 2C9	Homo sapiens (human)
oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced flavin or flavoprotein as one donor, and incorporation of one atom of oxygen	Cytochrome P450 2C9	Homo sapiens (human)
alpha2-adrenergic receptor activity	Alpha-2B adrenergic receptor	Homo sapiens (human)
protein binding	Alpha-2B adrenergic receptor	Homo sapiens (human)
epinephrine binding	Alpha-2B adrenergic receptor	Homo sapiens (human)
alpha2-adrenergic receptor activity	Alpha-2C adrenergic receptor	Homo sapiens (human)
protein binding	Alpha-2C adrenergic receptor	Homo sapiens (human)
alpha-2A adrenergic receptor binding	Alpha-2C adrenergic receptor	Homo sapiens (human)
protein homodimerization activity	Alpha-2C adrenergic receptor	Homo sapiens (human)
protein heterodimerization activity	Alpha-2C adrenergic receptor	Homo sapiens (human)
epinephrine binding	Alpha-2C adrenergic receptor	Homo sapiens (human)
guanyl-nucleotide exchange factor activity	Alpha-2C adrenergic receptor	Homo sapiens (human)
actin binding	Sodium-dependent noradrenaline transporter	Homo sapiens (human)
neurotransmitter transmembrane transporter activity	Sodium-dependent noradrenaline transporter	Homo sapiens (human)
neurotransmitter:sodium symporter activity	Sodium-dependent noradrenaline transporter	Homo sapiens (human)
dopamine:sodium symporter activity	Sodium-dependent noradrenaline transporter	Homo sapiens (human)
norepinephrine:sodium symporter activity	Sodium-dependent noradrenaline transporter	Homo sapiens (human)
protein binding	Sodium-dependent noradrenaline transporter	Homo sapiens (human)
monoamine transmembrane transporter activity	Sodium-dependent noradrenaline transporter	Homo sapiens (human)
alpha-tubulin binding	Sodium-dependent noradrenaline transporter	Homo sapiens (human)
metal ion binding	Sodium-dependent noradrenaline transporter	Homo sapiens (human)
beta-tubulin binding	Sodium-dependent noradrenaline transporter	Homo sapiens (human)
Gq/11-coupled serotonin receptor activity	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
virus receptor activity	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
G protein-coupled serotonin receptor activity	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
protein binding	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
protein tyrosine kinase activator activity	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
identical protein binding	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
protein-containing complex binding	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
serotonin binding	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
1-(4-iodo-2,5-dimethoxyphenyl)propan-2-amine binding	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
neurotransmitter receptor activity	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
integrin binding	Sodium-dependent serotonin transporter	Homo sapiens (human)
monoatomic cation channel activity	Sodium-dependent serotonin transporter	Homo sapiens (human)
neurotransmitter transmembrane transporter activity	Sodium-dependent serotonin transporter	Homo sapiens (human)
serotonin:sodium:chloride symporter activity	Sodium-dependent serotonin transporter	Homo sapiens (human)
protein binding	Sodium-dependent serotonin transporter	Homo sapiens (human)
monoamine transmembrane transporter activity	Sodium-dependent serotonin transporter	Homo sapiens (human)
antiporter activity	Sodium-dependent serotonin transporter	Homo sapiens (human)
syntaxin-1 binding	Sodium-dependent serotonin transporter	Homo sapiens (human)
cocaine binding	Sodium-dependent serotonin transporter	Homo sapiens (human)
sodium ion binding	Sodium-dependent serotonin transporter	Homo sapiens (human)
identical protein binding	Sodium-dependent serotonin transporter	Homo sapiens (human)
nitric-oxide synthase binding	Sodium-dependent serotonin transporter	Homo sapiens (human)
actin filament binding	Sodium-dependent serotonin transporter	Homo sapiens (human)
serotonin binding	Sodium-dependent serotonin transporter	Homo sapiens (human)
monooxygenase activity	Cytochrome P450 2J2	Homo sapiens (human)
iron ion binding	Cytochrome P450 2J2	Homo sapiens (human)
arachidonic acid epoxygenase activity	Cytochrome P450 2J2	Homo sapiens (human)
arachidonic acid 14,15-epoxygenase activity	Cytochrome P450 2J2	Homo sapiens (human)
arachidonic acid 11,12-epoxygenase activity	Cytochrome P450 2J2	Homo sapiens (human)
isomerase activity	Cytochrome P450 2J2	Homo sapiens (human)
linoleic acid epoxygenase activity	Cytochrome P450 2J2	Homo sapiens (human)
hydroperoxy icosatetraenoate isomerase activity	Cytochrome P450 2J2	Homo sapiens (human)
arachidonic acid 5,6-epoxygenase activity	Cytochrome P450 2J2	Homo sapiens (human)
heme binding	Cytochrome P450 2J2	Homo sapiens (human)
oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced flavin or flavoprotein as one donor, and incorporation of one atom of oxygen	Cytochrome P450 2J2	Homo sapiens (human)
amyloid-beta binding	Voltage-dependent N-type calcium channel subunit alpha-1B	Homo sapiens (human)
voltage-gated calcium channel activity	Voltage-dependent N-type calcium channel subunit alpha-1B	Homo sapiens (human)
calcium ion binding	Voltage-dependent N-type calcium channel subunit alpha-1B	Homo sapiens (human)
protein binding	Voltage-dependent N-type calcium channel subunit alpha-1B	Homo sapiens (human)
ATP binding	Voltage-dependent N-type calcium channel subunit alpha-1B	Homo sapiens (human)
high voltage-gated calcium channel activity	Voltage-dependent N-type calcium channel subunit alpha-1B	Homo sapiens (human)
protease binding	Sodium-dependent dopamine transporter	Homo sapiens (human)
signaling receptor binding	Sodium-dependent dopamine transporter	Homo sapiens (human)
neurotransmitter transmembrane transporter activity	Sodium-dependent dopamine transporter	Homo sapiens (human)
dopamine:sodium symporter activity	Sodium-dependent dopamine transporter	Homo sapiens (human)
protein binding	Sodium-dependent dopamine transporter	Homo sapiens (human)
monoamine transmembrane transporter activity	Sodium-dependent dopamine transporter	Homo sapiens (human)
dopamine binding	Sodium-dependent dopamine transporter	Homo sapiens (human)
amine binding	Sodium-dependent dopamine transporter	Homo sapiens (human)
protein-containing complex binding	Sodium-dependent dopamine transporter	Homo sapiens (human)
metal ion binding	Sodium-dependent dopamine transporter	Homo sapiens (human)
protein phosphatase 2A binding	Sodium-dependent dopamine transporter	Homo sapiens (human)
heterocyclic compound binding	Sodium-dependent dopamine transporter	Homo sapiens (human)
norepinephrine:sodium symporter activity	Sodium-dependent dopamine transporter	Homo sapiens (human)
transcription cis-regulatory region binding	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
inward rectifier potassium channel activity	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
voltage-gated potassium channel activity	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
delayed rectifier potassium channel activity	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
protein binding	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
ubiquitin protein ligase binding	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
identical protein binding	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
protein homodimerization activity	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
C3HC4-type RING finger domain binding	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
voltage-gated potassium channel activity involved in cardiac muscle cell action potential repolarization	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
scaffold protein binding	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
voltage-gated potassium channel activity involved in ventricular cardiac muscle cell action potential repolarization	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
voltage-gated sodium channel activity	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
protein binding	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
calmodulin binding	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
fibroblast growth factor binding	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
enzyme binding	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
protein kinase binding	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
protein domain specific binding	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
ankyrin binding	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
ubiquitin protein ligase binding	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
transmembrane transporter binding	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
nitric-oxide synthase binding	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
voltage-gated sodium channel activity involved in cardiac muscle cell action potential	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
voltage-gated sodium channel activity involved in AV node cell action potential	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
voltage-gated sodium channel activity involved in bundle of His cell action potential	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
voltage-gated sodium channel activity involved in Purkinje myocyte action potential	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
voltage-gated sodium channel activity involved in SA node cell action potential	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
scaffold protein binding	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
protein binding	Canalicular multispecific organic anion transporter 1	Homo sapiens (human)
ATP binding	Canalicular multispecific organic anion transporter 1	Homo sapiens (human)
organic anion transmembrane transporter activity	Canalicular multispecific organic anion transporter 1	Homo sapiens (human)
ABC-type xenobiotic transporter activity	Canalicular multispecific organic anion transporter 1	Homo sapiens (human)
bilirubin transmembrane transporter activity	Canalicular multispecific organic anion transporter 1	Homo sapiens (human)
ABC-type glutathione S-conjugate transporter activity	Canalicular multispecific organic anion transporter 1	Homo sapiens (human)
ATP hydrolysis activity	Canalicular multispecific organic anion transporter 1	Homo sapiens (human)
ATPase-coupled transmembrane transporter activity	Canalicular multispecific organic anion transporter 1	Homo sapiens (human)
xenobiotic transmembrane transporter activity	Canalicular multispecific organic anion transporter 1	Homo sapiens (human)
ATPase-coupled inorganic anion transmembrane transporter activity	Canalicular multispecific organic anion transporter 1	Homo sapiens (human)
ABC-type transporter activity	Canalicular multispecific organic anion transporter 1	Homo sapiens (human)
RNA binding	Ataxin-2	Homo sapiens (human)
epidermal growth factor receptor binding	Ataxin-2	Homo sapiens (human)
protein binding	Ataxin-2	Homo sapiens (human)
mRNA binding	Ataxin-2	Homo sapiens (human)
histamine receptor activity	Histamine H3 receptor	Homo sapiens (human)
G protein-coupled acetylcholine receptor activity	Histamine H3 receptor	Homo sapiens (human)
G protein-coupled serotonin receptor activity	Histamine H3 receptor	Homo sapiens (human)
[Information is prepared from geneontology information from the June-17-2024 release]

Process	via Protein(s)	Taxonomy
plasma membrane	Solute carrier family 22 member 2	Homo sapiens (human)
basal plasma membrane	Solute carrier family 22 member 2	Homo sapiens (human)
membrane	Solute carrier family 22 member 2	Homo sapiens (human)
basolateral plasma membrane	Solute carrier family 22 member 2	Homo sapiens (human)
apical plasma membrane	Solute carrier family 22 member 2	Homo sapiens (human)
extracellular exosome	Solute carrier family 22 member 2	Homo sapiens (human)
presynapse	Solute carrier family 22 member 2	Homo sapiens (human)
plasma membrane	Solute carrier family 22 member 1	Homo sapiens (human)
basal plasma membrane	Solute carrier family 22 member 1	Homo sapiens (human)
membrane	Solute carrier family 22 member 1	Homo sapiens (human)
basolateral plasma membrane	Solute carrier family 22 member 1	Homo sapiens (human)
apical plasma membrane	Solute carrier family 22 member 1	Homo sapiens (human)
lateral plasma membrane	Solute carrier family 22 member 1	Homo sapiens (human)
presynapse	Solute carrier family 22 member 1	Homo sapiens (human)
nucleus	Polyunsaturated fatty acid lipoxygenase ALOX15B	Homo sapiens (human)
cytosol	Polyunsaturated fatty acid lipoxygenase ALOX15B	Homo sapiens (human)
cytoskeleton	Polyunsaturated fatty acid lipoxygenase ALOX15B	Homo sapiens (human)
plasma membrane	Polyunsaturated fatty acid lipoxygenase ALOX15B	Homo sapiens (human)
adherens junction	Polyunsaturated fatty acid lipoxygenase ALOX15B	Homo sapiens (human)
focal adhesion	Polyunsaturated fatty acid lipoxygenase ALOX15B	Homo sapiens (human)
membrane	Polyunsaturated fatty acid lipoxygenase ALOX15B	Homo sapiens (human)
extracellular exosome	Polyunsaturated fatty acid lipoxygenase ALOX15B	Homo sapiens (human)
plasma membrane	ATP-binding cassette sub-family C member 3	Homo sapiens (human)
basal plasma membrane	ATP-binding cassette sub-family C member 3	Homo sapiens (human)
basolateral plasma membrane	ATP-binding cassette sub-family C member 3	Homo sapiens (human)
membrane	ATP-binding cassette sub-family C member 3	Homo sapiens (human)
nucleolus	Multidrug resistance-associated protein 4	Homo sapiens (human)
Golgi apparatus	Multidrug resistance-associated protein 4	Homo sapiens (human)
plasma membrane	Multidrug resistance-associated protein 4	Homo sapiens (human)
membrane	Multidrug resistance-associated protein 4	Homo sapiens (human)
basolateral plasma membrane	Multidrug resistance-associated protein 4	Homo sapiens (human)
apical plasma membrane	Multidrug resistance-associated protein 4	Homo sapiens (human)
platelet dense granule membrane	Multidrug resistance-associated protein 4	Homo sapiens (human)
external side of apical plasma membrane	Multidrug resistance-associated protein 4	Homo sapiens (human)
plasma membrane	Multidrug resistance-associated protein 4	Homo sapiens (human)
nuclear outer membrane	Solute carrier family 22 member 3	Homo sapiens (human)
plasma membrane	Solute carrier family 22 member 3	Homo sapiens (human)
endomembrane system	Solute carrier family 22 member 3	Homo sapiens (human)
membrane	Solute carrier family 22 member 3	Homo sapiens (human)
basolateral plasma membrane	Solute carrier family 22 member 3	Homo sapiens (human)
apical plasma membrane	Solute carrier family 22 member 3	Homo sapiens (human)
mitochondrial membrane	Solute carrier family 22 member 3	Homo sapiens (human)
neuronal cell body	Solute carrier family 22 member 3	Homo sapiens (human)
presynapse	Solute carrier family 22 member 3	Homo sapiens (human)
basolateral plasma membrane	Bile salt export pump	Homo sapiens (human)
Golgi membrane	Bile salt export pump	Homo sapiens (human)
endosome	Bile salt export pump	Homo sapiens (human)
plasma membrane	Bile salt export pump	Homo sapiens (human)
cell surface	Bile salt export pump	Homo sapiens (human)
apical plasma membrane	Bile salt export pump	Homo sapiens (human)
intercellular canaliculus	Bile salt export pump	Homo sapiens (human)
intracellular canaliculus	Bile salt export pump	Homo sapiens (human)
recycling endosome	Bile salt export pump	Homo sapiens (human)
recycling endosome membrane	Bile salt export pump	Homo sapiens (human)
extracellular exosome	Bile salt export pump	Homo sapiens (human)
membrane	Bile salt export pump	Homo sapiens (human)
extracellular region	Albumin	Homo sapiens (human)
extracellular space	Albumin	Homo sapiens (human)
nucleus	Albumin	Homo sapiens (human)
endoplasmic reticulum	Albumin	Homo sapiens (human)
endoplasmic reticulum lumen	Albumin	Homo sapiens (human)
Golgi apparatus	Albumin	Homo sapiens (human)
platelet alpha granule lumen	Albumin	Homo sapiens (human)
extracellular exosome	Albumin	Homo sapiens (human)
blood microparticle	Albumin	Homo sapiens (human)
protein-containing complex	Albumin	Homo sapiens (human)
cytoplasm	Albumin	Homo sapiens (human)
cytoplasm	Alpha-2A adrenergic receptor	Homo sapiens (human)
plasma membrane	Alpha-2A adrenergic receptor	Homo sapiens (human)
basolateral plasma membrane	Alpha-2A adrenergic receptor	Homo sapiens (human)
neuronal cell body	Alpha-2A adrenergic receptor	Homo sapiens (human)
axon terminus	Alpha-2A adrenergic receptor	Homo sapiens (human)
presynaptic active zone membrane	Alpha-2A adrenergic receptor	Homo sapiens (human)
dopaminergic synapse	Alpha-2A adrenergic receptor	Homo sapiens (human)
postsynaptic density membrane	Alpha-2A adrenergic receptor	Homo sapiens (human)
glutamatergic synapse	Alpha-2A adrenergic receptor	Homo sapiens (human)
GABA-ergic synapse	Alpha-2A adrenergic receptor	Homo sapiens (human)
receptor complex	Alpha-2A adrenergic receptor	Homo sapiens (human)
plasma membrane	Alpha-2A adrenergic receptor	Homo sapiens (human)
endoplasmic reticulum membrane	Cytochrome P450 2C9	Homo sapiens (human)
plasma membrane	Cytochrome P450 2C9	Homo sapiens (human)
intracellular membrane-bounded organelle	Cytochrome P450 2C9	Homo sapiens (human)
cytoplasm	Cytochrome P450 2C9	Homo sapiens (human)
intracellular membrane-bounded organelle	Cytochrome P450 2C9	Homo sapiens (human)
cytosol	Alpha-2B adrenergic receptor	Homo sapiens (human)
plasma membrane	Alpha-2B adrenergic receptor	Homo sapiens (human)
cell surface	Alpha-2B adrenergic receptor	Homo sapiens (human)
intracellular membrane-bounded organelle	Alpha-2B adrenergic receptor	Homo sapiens (human)
plasma membrane	Alpha-2B adrenergic receptor	Homo sapiens (human)
plasma membrane	Gamma-aminobutyric acid receptor subunit gamma-2	Rattus norvegicus (Norway rat)
cytoplasm	Alpha-2C adrenergic receptor	Homo sapiens (human)
endosome	Alpha-2C adrenergic receptor	Homo sapiens (human)
plasma membrane	Alpha-2C adrenergic receptor	Homo sapiens (human)
plasma membrane	Alpha-2C adrenergic receptor	Homo sapiens (human)
plasma membrane	Sodium-dependent noradrenaline transporter	Homo sapiens (human)
cell surface	Sodium-dependent noradrenaline transporter	Homo sapiens (human)
membrane	Sodium-dependent noradrenaline transporter	Homo sapiens (human)
neuronal cell body membrane	Sodium-dependent noradrenaline transporter	Homo sapiens (human)
presynaptic membrane	Sodium-dependent noradrenaline transporter	Homo sapiens (human)
plasma membrane	Sodium-dependent noradrenaline transporter	Homo sapiens (human)
axon	Sodium-dependent noradrenaline transporter	Homo sapiens (human)
neurofilament	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
plasma membrane	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
caveola	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
axon	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
cytoplasmic vesicle	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
presynaptic membrane	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
neuronal cell body	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
dendritic shaft	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
postsynaptic membrane	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
cell body fiber	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
glutamatergic synapse	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
G protein-coupled serotonin receptor complex	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
plasma membrane	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
dendrite	5-hydroxytryptamine receptor 2A	Homo sapiens (human)
plasma membrane	Sodium-dependent serotonin transporter	Homo sapiens (human)
focal adhesion	Sodium-dependent serotonin transporter	Homo sapiens (human)
endosome membrane	Sodium-dependent serotonin transporter	Homo sapiens (human)
endomembrane system	Sodium-dependent serotonin transporter	Homo sapiens (human)
presynaptic membrane	Sodium-dependent serotonin transporter	Homo sapiens (human)
membrane raft	Sodium-dependent serotonin transporter	Homo sapiens (human)
synapse	Sodium-dependent serotonin transporter	Homo sapiens (human)
postsynaptic membrane	Sodium-dependent serotonin transporter	Homo sapiens (human)
serotonergic synapse	Sodium-dependent serotonin transporter	Homo sapiens (human)
synapse	Sodium-dependent serotonin transporter	Homo sapiens (human)
plasma membrane	Sodium-dependent serotonin transporter	Homo sapiens (human)
neuron projection	Sodium-dependent serotonin transporter	Homo sapiens (human)
endoplasmic reticulum membrane	Cytochrome P450 2J2	Homo sapiens (human)
extracellular exosome	Cytochrome P450 2J2	Homo sapiens (human)
cytoplasm	Cytochrome P450 2J2	Homo sapiens (human)
intracellular membrane-bounded organelle	Cytochrome P450 2J2	Homo sapiens (human)
plasma membrane	Gamma-aminobutyric acid receptor subunit alpha-1	Rattus norvegicus (Norway rat)
plasma membrane	Gamma-aminobutyric acid receptor subunit beta-2	Rattus norvegicus (Norway rat)
plasma membrane	Voltage-dependent N-type calcium channel subunit alpha-1B	Homo sapiens (human)
synapse	Voltage-dependent N-type calcium channel subunit alpha-1B	Homo sapiens (human)
voltage-gated calcium channel complex	Voltage-dependent N-type calcium channel subunit alpha-1B	Homo sapiens (human)
neuronal cell body	Voltage-dependent N-type calcium channel subunit alpha-1B	Homo sapiens (human)
cytoplasm	Sodium-dependent dopamine transporter	Homo sapiens (human)
plasma membrane	Sodium-dependent dopamine transporter	Homo sapiens (human)
cell surface	Sodium-dependent dopamine transporter	Homo sapiens (human)
membrane	Sodium-dependent dopamine transporter	Homo sapiens (human)
axon	Sodium-dependent dopamine transporter	Homo sapiens (human)
neuron projection	Sodium-dependent dopamine transporter	Homo sapiens (human)
neuronal cell body	Sodium-dependent dopamine transporter	Homo sapiens (human)
axon terminus	Sodium-dependent dopamine transporter	Homo sapiens (human)
membrane raft	Sodium-dependent dopamine transporter	Homo sapiens (human)
postsynaptic membrane	Sodium-dependent dopamine transporter	Homo sapiens (human)
dopaminergic synapse	Sodium-dependent dopamine transporter	Homo sapiens (human)
flotillin complex	Sodium-dependent dopamine transporter	Homo sapiens (human)
axon	Sodium-dependent dopamine transporter	Homo sapiens (human)
presynaptic membrane	Sodium-dependent dopamine transporter	Homo sapiens (human)
plasma membrane	Sodium-dependent dopamine transporter	Homo sapiens (human)
neuronal cell body membrane	Sodium-dependent dopamine transporter	Homo sapiens (human)
plasma membrane	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
cell surface	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
perinuclear region of cytoplasm	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
voltage-gated potassium channel complex	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
inward rectifier potassium channel complex	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
plasma membrane	Potassium voltage-gated channel subfamily H member 2	Homo sapiens (human)
caveola	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
nucleoplasm	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
nucleolus	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
endoplasmic reticulum	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
plasma membrane	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
caveola	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
cell surface	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
intercalated disc	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
membrane	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
lateral plasma membrane	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
Z disc	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
T-tubule	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
sarcolemma	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
perinuclear region of cytoplasm	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
voltage-gated sodium channel complex	Sodium channel protein type 5 subunit alpha	Homo sapiens (human)
plasma membrane	Canalicular multispecific organic anion transporter 1	Homo sapiens (human)
cell surface	Canalicular multispecific organic anion transporter 1	Homo sapiens (human)
apical plasma membrane	Canalicular multispecific organic anion transporter 1	Homo sapiens (human)
intercellular canaliculus	Canalicular multispecific organic anion transporter 1	Homo sapiens (human)
apical plasma membrane	Canalicular multispecific organic anion transporter 1	Homo sapiens (human)
cytoplasm	Ataxin-2	Homo sapiens (human)
Golgi apparatus	Ataxin-2	Homo sapiens (human)
trans-Golgi network	Ataxin-2	Homo sapiens (human)
cytosol	Ataxin-2	Homo sapiens (human)
cytoplasmic stress granule	Ataxin-2	Homo sapiens (human)
membrane	Ataxin-2	Homo sapiens (human)
perinuclear region of cytoplasm	Ataxin-2	Homo sapiens (human)
ribonucleoprotein complex	Ataxin-2	Homo sapiens (human)
cytoplasmic stress granule	Ataxin-2	Homo sapiens (human)
plasma membrane	Histamine H3 receptor	Homo sapiens (human)
presynapse	Histamine H3 receptor	Homo sapiens (human)
plasma membrane	Histamine H3 receptor	Homo sapiens (human)
synapse	Histamine H3 receptor	Homo sapiens (human)
dendrite	Histamine H3 receptor	Homo sapiens (human)
[Information is prepared from geneontology information from the June-17-2024 release]

Bioassays (497)

Assay ID	Title	Year	Journal	Article
AID1159607	Screen for inhibitors of RMI FANCM (MM2) intereaction	2016	Journal of biomolecular screening, Jul, Volume: 21, Issue:6	A High-Throughput Screening Strategy to Identify Protein-Protein Interaction Inhibitors That Block the Fanconi Anemia DNA Repair Pathway.
AID1091955	Dissociation constant, pKa of the compound at pH 7.3	2011	Journal of agricultural and food chemistry, Apr-13, Volume: 59, Issue:7	Importance of physicochemical properties for the design of new pesticides.
AID681703	TP_TRANSPORTER: inhibition of TEA uptake (TEA: 20 uM, Desipramine: 2500 uM) in OCTN2-expressing HRPE cells	1999	The Journal of pharmacology and experimental therapeutics, Sep, Volume: 290, Issue:3	Functional characteristics and tissue distribution pattern of organic cation transporter 2 (OCTN2), an organic cation/carnitine transporter.
AID173375	In vivo antagonism of histamine-induced ACTH release in the rat at 10 mg/kg (ip).	1990	Journal of medicinal chemistry, Oct, Volume: 33, Issue:10	2-Phenyl-2-(1-hydroxycycloalkyl)ethylamine derivatives: synthesis and antidepressant activity.
AID619830	Inhibition of human NET expressed in MDCK-Net6 cells assessed as inhibition of norepinephrine uptake	2011	Journal of medicinal chemistry, Oct-13, Volume: 54, Issue:19	Discovery of novel selective norepinephrine inhibitors: 1-(2-morpholin-2-ylethyl)-3-aryl-1,3-dihydro-2,1,3-benzothiadiazole 2,2-dioxides (WYE-114152).
AID425652	Total body clearance in human	2009	Journal of medicinal chemistry, Aug-13, Volume: 52, Issue:15	Physicochemical determinants of human renal clearance.
AID578396	Antidepressant activity in mouse assessed as reduction of immobility duration pretreated for 30 mins at 100 mg/kg, po by tail suspension test	2011	Bioorganic & medicinal chemistry letters, Mar-01, Volume: 21, Issue:5	Discovery of N-methyl-1-(1-phenylcyclohexyl)methanamine, a novel triple serotonin, norepinephrine, and dopamine reuptake inhibitor.
AID6418	Compound was tested for its inhibitory activity against 5-hydroxytryptamine receptor	1999	Journal of medicinal chemistry, Aug-12, Volume: 42, Issue:16	Development of predictive retention-activity relationship models of tricyclic antidepressants by micellar liquid chromatography.
AID1129167	Permeability of the compound by PAMPA	2014	Journal of medicinal chemistry, Mar-27, Volume: 57, Issue:6	Protein kinase CK-1 inhibitors as new potential drugs for amyotrophic lateral sclerosis.
AID624607	Specific activity of expressed human recombinant UGT1A3	2000	Annual review of pharmacology and toxicology, , Volume: 40	Human UDP-glucuronosyltransferases: metabolism, expression, and disease.
AID680303	TP_TRANSPORTER: increase in Calcein-AM intracellular accumulation (Calcein-AM: 0.5 uM, Desipramine: 20 uM) in MDR1-expressing NIH-3T3 cells	2004	Biochemical and biophysical research communications, Mar-19, Volume: 315, Issue:4	Distinct groups of multidrug resistance modulating agents are distinguished by competition of P-glycoprotein-specific antibodies.
AID681158	TP_TRANSPORTER: inhibition of TEA uptake (TEA: 10 uM) in Xenopus laevis oocytes	2001	American journal of physiology. Renal physiology, Sep, Volume: 281, Issue:3	Interaction of cations, anions, and weak base quinine with rat renal cation transporter rOCT2 compared with rOCT1.
AID357489	Inhibition of [3H]NE uptake at human NET E382A mutant expressed in african green monkey COS1 cells after 48 hrs	2007	The Journal of biological chemistry, Jun-15, Volume: 282, Issue:24	chi-Conotoxin and tricyclic antidepressant interactions at the norepinephrine transporter define a new transporter model.
AID195552	Inhibition of neuronal uptake of Noradrenaline in rat brain homogenate	1997	Journal of medicinal chemistry, Oct-24, Volume: 40, Issue:22	Novel tacrine analogues for potential use against Alzheimer's disease: potent and selective acetylcholinesterase inhibitors and 5-HT uptake inhibitors.
AID624613	Specific activity of expressed human recombinant UGT1A10	2000	Annual review of pharmacology and toxicology, , Volume: 40	Human UDP-glucuronosyltransferases: metabolism, expression, and disease.
AID1319307	Permeability of the compound in PBS/EtOH (7:3) buffer measured after 10 hrs by PAMPA assay	2016	Journal of medicinal chemistry, Sep-22, Volume: 59, Issue:18	Development of Multifunctional Pyrimidinylthiourea Derivatives as Potential Anti-Alzheimer Agents.
AID444056	Fraction escaping gut-wall elimination in human	2010	Journal of medicinal chemistry, Feb-11, Volume: 53, Issue:3	Physicochemical space for optimum oral bioavailability: contribution of human intestinal absorption and first-pass elimination.
AID588210	Human drug-induced liver injury (DILI) modelling dataset from Ekins et al	2010	Drug metabolism and disposition: the biological fate of chemicals, Dec, Volume: 38, Issue:12	A predictive ligand-based Bayesian model for human drug-induced liver injury.
AID1319973	Permeability of the compound by PAMPA assay	2016	Bioorganic & medicinal chemistry, 11-01, Volume: 24, Issue:21	Synthesis and biological evaluation of N-cyanoalkyl-, N-aminoalkyl-, and N-guanidinoalkyl-substituted 4-aminoquinoline derivatives as potent, selective, brain permeable antitrypanosomal agents.
AID221731	Ability to kill 50% of the animals after 24h, when administered perorally	1987	Journal of medicinal chemistry, Feb, Volume: 30, Issue:2	1-Aryl-2-(aminomethyl)cyclopropanecarboxylic acid derivatives. A new series of potential antidepressants.
AID1220559	Fraction unbound in cynomolgus monkey brain homogenates at 1 uM after 6 hrs by equilibrium dialysis method	2011	Drug metabolism and disposition: the biological fate of chemicals, Jul, Volume: 39, Issue:7	Species independence in brain tissue binding using brain homogenates.
AID410149	Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells	2008	Bioorganic & medicinal chemistry letters, Dec-01, Volume: 18, Issue:23	Synthesis and activity of novel 1- or 3-(3-amino-1-phenyl propyl)-1,3-dihydro-2H-benzimidazol-2-ones as selective norepinephrine reuptake inhibitors.
AID592681	Apparent permeability across human Caco2 cell membrane after 2 hrs by LC-MS/MS analysis	2011	Bioorganic & medicinal chemistry, Apr-15, Volume: 19, Issue:8	QSAR-based permeability model for drug-like compounds.
AID537571	Inhibition of SERT	2010	Journal of medicinal chemistry, Nov-11, Volume: 53, Issue:21	Diaryldiamines with dual inhibition of the histamine H(3) receptor and the norepinephrine transporter and the efficacy of 4-(3-(methylamino)-1-phenylpropyl)-6-(2-(pyrrolidin-1-yl)ethoxy)naphthalen-1-ol in pain.
AID1071344	Permeability of the compound by BBB-PAMPA	2014	European journal of medicinal chemistry, Feb-12, Volume: 73	1,2,3,4-Tetrahydrobenzo[h][1,6]naphthyridines as a new family of potent peripheral-to-midgorge-site inhibitors of acetylcholinesterase: synthesis, pharmacological evaluation and mechanistic studies.
AID109916	Antidepressant activity was assessed from the ability to antagonize reserpine-induced palpebral ptosis on peroral administration in mice; Value ranges from (1.3-3.4).	1987	Journal of medicinal chemistry, Jan, Volume: 30, Issue:1	3-[(2-ethoxyphenoxy)methyl]piperidine derivatives. Synthesis and antidepressant activity.
AID1421886	Effective permeability of the compound at 25 ug/ml after 18 hrs by BBB-PAMPA method	2018	European journal of medicinal chemistry, Oct-05, Volume: 158	Multi-target-directed ligands for Alzheimer's disease: Discovery of chromone-based monoamine oxidase/cholinesterase inhibitors.
AID227718	Binding energy by using the equation deltaG obsd = -RT ln KD	1984	Journal of medicinal chemistry, Dec, Volume: 27, Issue:12	Functional group contributions to drug-receptor interactions.
AID441348	Inhibition of human NET expressed in MDCK-Net6 cells	2009	Bioorganic & medicinal chemistry letters, Oct-01, Volume: 19, Issue:19	Structure-activity relationships of the 1-amino-3-(1H-indol-1-yl)-3-phenylpropan-2-ol series of monoamine reuptake inhibitors.
AID387487	Inhibition of norepinephrine uptake at human NET expressed in MDCK cells	2008	Bioorganic & medicinal chemistry letters, Sep-15, Volume: 18, Issue:18	Synthesis and activity of 1-(3-amino-1-phenylpropyl)indolin-2-ones: a new class of selective norepinephrine reuptake inhibitors.
AID129181	Antidepressant activity was measured by the inhibition of tetrabenazine (TBZ) ptosis in mice after ip administration	1981	Journal of medicinal chemistry, Jan, Volume: 24, Issue:1	Novel tetracyclic spiropiperidines. 1. 3-Aryl-1,3-dihydrospiro[benzo[c]thiophene-1,4'-piperidines] as potential antidepressants.
AID1079938	Chronic liver disease either proven histopathologically, or through a chonic elevation of serum amino-transferase activity after 6 months. Value is number of references indexed. [column 'CHRON' in source]
AID1319976	Permeability of the compound at 25 ug/ml at 7.4 pH after 18 hrs by PAMPA	2016	Bioorganic & medicinal chemistry, 11-01, Volume: 24, Issue:21	Synthesis and biological evaluation of N-cyanoalkyl-, N-aminoalkyl-, and N-guanidinoalkyl-substituted 4-aminoquinoline derivatives as potent, selective, brain permeable antitrypanosomal agents.
AID1207243	Effective free therapeutic plasma concentration (EFTPC): the concentration of unbound compund in the blood plasma at therapeutic dose (mean of range)	2011	Cardiovascular research, Jul-01, Volume: 91, Issue:1	Simulation of multiple ion channel block provides improved early prediction of compounds' clinical torsadogenic risk.
AID1222793	Dissociation constant, pKa of the compound	2013	Drug metabolism and disposition: the biological fate of chemicals, May, Volume: 41, Issue:5	Which metabolites circulate?
AID1135984	Potentiation of 5-HTP-induced head twitches in ip dosed NMRI albino mouse administered 1 hr prior to 5-HTP challenge	1978	Journal of medicinal chemistry, Jan, Volume: 21, Issue:1	Antidepressant agents. 9. 3,3-Diphenylcyclobutylamines, a new class of central stimulants.
AID1131083	Antidepressant activity in ip dosed CD1 mouse assessed as inhibition of tetrabenazine methanesulfonate-induced reserpine like behavior administered 30 mins before tetrabenazine methanesulfonate challenge measured after 30 mins	1979	Journal of medicinal chemistry, Nov, Volume: 22, Issue:11	Synthesis of spiro[isobenzofuran-1(3H),4'-piperidines] as potential central nervous system agents. 5. Conformationally mobile analogues derived by furan ring opening.
AID159539	Tested for in vitro reuptake inhibition of [3H]norepinephrine in pig occipital synaptosomes.	1987	Journal of medicinal chemistry, Jan, Volume: 30, Issue:1	3-[(2-ethoxyphenoxy)methyl]piperidine derivatives. Synthesis and antidepressant activity.
AID1831035	Displacement of [3H]-Nisoxetine from human NET expressed in HEK cell membrane assessed as inhibition constant by radioligand binding assay	2021	Bioorganic & medicinal chemistry, 12-01, Volume: 51	C-terminal modified Enkephalin-like tetrapeptides with enhanced affinities at the kappa opioid receptor and monoamine transporters.
AID27167	Delta logD (logD6.5 - logD7.4)	2000	Journal of medicinal chemistry, Jun-29, Volume: 43, Issue:13	QSAR model for drug human oral bioavailability.
AID357495	Inhibition of [3H]NE uptake at human NET T474H mutant expressed in african green monkey COS1 cells after 48 hrs	2007	The Journal of biological chemistry, Jun-15, Volume: 282, Issue:24	chi-Conotoxin and tricyclic antidepressant interactions at the norepinephrine transporter define a new transporter model.
AID1134043	Antitetrabenazine activity in ip dosed CD1 mouse assessed as inhibition of tetrabenazine-induced ptosis challenged with tetrabenazine after 30 mins later and after another 30 mins of drug treatment	1977	Journal of medicinal chemistry, Apr, Volume: 20, Issue:4	Synthesis of spiro[isobenzofuran-1(3H),4'-piperidines] as potential central nervous system agents. 2. Compounds containing a heteroatom attached to nitrogen.
AID1169140	Retention time of the compound by EPSA supercritical fluid chromatography	2014	ACS medicinal chemistry letters, Oct-09, Volume: 5, Issue:10	EPSA: A Novel Supercritical Fluid Chromatography Technique Enabling the Design of Permeable Cyclic Peptides.
AID373867	Hepatic clearance in human hepatocytes in absence of fetal calf serum	2009	European journal of medicinal chemistry, Apr, Volume: 44, Issue:4	First-principle, structure-based prediction of hepatic metabolic clearance values in human.
AID681116	TP_TRANSPORTER: transepithelial transport (basal to apical) in MDR1-expressing MDCKII cells	2002	The Journal of pharmacology and experimental therapeutics, Dec, Volume: 303, Issue:3	Passive permeability and P-glycoprotein-mediated efflux differentiate central nervous system (CNS) and non-CNS marketed drugs.
AID5444	Displacement of [3H]ketanserin from 5-hydroxytryptamine 2A receptor expressed NIH3T3 cells	2001	Bioorganic & medicinal chemistry letters, Mar-12, Volume: 11, Issue:5	Influence of chain length and N-alkylation on the selective serotonin receptor ligand 9-(aminomethyl)-9,10-dihydroanthracene.
AID540213	Half life in human after iv administration	2008	Drug metabolism and disposition: the biological fate of chemicals, Jul, Volume: 36, Issue:7	Trend analysis of a database of intravenous pharmacokinetic parameters in humans for 670 drug compounds.
AID156204	Binding to POPC/GMI liposomes using biosensor system	2000	Journal of medicinal chemistry, Jun-01, Volume: 43, Issue:11	SPR biosensor studies of the direct interaction between 27 drugs and a liposome surface: correlation with fraction absorbed in humans.
AID1480942	Permeability of the compound at pH 7.4 at 1 mg/ml after 4 hrs by PAMPA-BBB assay	2017	European journal of medicinal chemistry, Apr-21, Volume: 130	Enzymatic and solid-phase synthesis of new donepezil-based L- and d-glutamic acid derivatives and their pharmacological evaluation in models related to Alzheimer's disease and cerebral ischemia.
AID1824591	Inhibition of norepinephrine transporter (unknown origin)	2022	European journal of medicinal chemistry, Feb-05, Volume: 229	The novel therapeutic strategy of vilazodone-donepezil chimeras as potent triple-target ligands for the potential treatment of Alzheimer's disease with comorbid depression.
AID34291	Compound was evaluated for in vitro inhibition of histamine activated adenylate cyclase in guinea pig cerebral cortex	1980	Journal of medicinal chemistry, Aug, Volume: 23, Issue:8	Synthesis and anxiolytic activity of a series of pyrazino[1,2-a][1,4]benzodiazepine derivatives.
AID1207153	Inhibition of sodium current measured using whole-cell patch clamp experiments in HEK-293 cells stably transfected with hNaV1.5 cDNA	2011	Cardiovascular research, Jul-01, Volume: 91, Issue:1	Simulation of multiple ion channel block provides improved early prediction of compounds' clinical torsadogenic risk.
AID682029	TP_TRANSPORTER: inhibition of MPP+ uptake (MPP+: 1 uM) in OCT3-expressing HRPE cells	1998	The Journal of biological chemistry, Dec-04, Volume: 273, Issue:49	Identity of the organic cation transporter OCT3 as the extraneuronal monoamine transporter (uptake2) and evidence for the expression of the transporter in the brain.
AID1135982	Antidepressant activity in ip dosed NMRI albino mouse assessed as inhibition of [3H]5-HT accumulation in hypothalamus after 0.5 hrs	1978	Journal of medicinal chemistry, Jan, Volume: 21, Issue:1	Antidepressant agents. 9. 3,3-Diphenylcyclobutylamines, a new class of central stimulants.
AID145400	Ability to inhibit reuptake of norepinephrine ([3H]NE) at norepinephrine transporter of rat parietal/occipital region	2003	Bioorganic & medicinal chemistry letters, Oct-20, Volume: 13, Issue:20	Synthesis and pharmacological evaluation of (Z)-9-(heteroarylmethylene)-7-azatricyclo[4.3.1.0(3,7)]decanes: thiophene analogues as potent norepinephrine transporter inhibitors.
AID1421885	Effective permeability of the compound at 1 mg/ml after 4 hrs by BBB-PAMPA method	2018	European journal of medicinal chemistry, Oct-05, Volume: 158	Multi-target-directed ligands for Alzheimer's disease: Discovery of chromone-based monoamine oxidase/cholinesterase inhibitors.
AID127789	In vitro activity for the ability to inhibit the uptake of Norepinephrine into mouse cortical slices.	1985	Journal of medicinal chemistry, Jul, Volume: 28, Issue:7	Tetracyclic pyridazines as potential psychopharmacological agents.
AID288190	Permeability coefficient through artificial membrane in presence of stirred water layer at 100 rpm stirring speed	2007	Bioorganic & medicinal chemistry, Jun-01, Volume: 15, Issue:11	QSAR study on permeability of hydrophobic compounds with artificial membranes.
AID87513	Compound tested for its inhibitory activity against Histamine H1 receptor	1999	Journal of medicinal chemistry, Aug-12, Volume: 42, Issue:16	Development of predictive retention-activity relationship models of tricyclic antidepressants by micellar liquid chromatography.
AID1473738	Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to 20 mins by membrane vesicle transport assay	2013	Toxicological sciences : an official journal of the Society of Toxicology, Nov, Volume: 136, Issue:1	A multifactorial approach to hepatobiliary transporter assessment enables improved therapeutic compound development.
AID699541	Inhibition of human liver OATP2B1 expressed in HEK293 Flp-In cells assessed as reduction in [3H]E3S uptake at 20 uM incubated for 5 mins by scintillation counting	2012	Journal of medicinal chemistry, May-24, Volume: 55, Issue:10	Classification of inhibitors of hepatic organic anion transporting polypeptides (OATPs): influence of protein expression on drug-drug interactions.
AID639368	Permeability of the compound by PAMPA assay	2011	European journal of medicinal chemistry, Jun, Volume: 46, Issue:6	N-acylaminophenothiazines: neuroprotective agents displaying multifunctional activities for a potential treatment of Alzheimer's disease.
AID357481	Inhibition of [3H]NE uptake at human NET E223Q mutant expressed in african green monkey COS1 cells after 48 hrs	2007	The Journal of biological chemistry, Jun-15, Volume: 282, Issue:24	chi-Conotoxin and tricyclic antidepressant interactions at the norepinephrine transporter define a new transporter model.
AID481441	Aqueous diffusivity at 37C	2010	Journal of medicinal chemistry, May-13, Volume: 53, Issue:9	How well can the Caco-2/Madin-Darby canine kidney models predict effective human jejunal permeability?
AID1862044	Effective permeability of the compound at pH 7.4 measured after 18 hrs by PAMPA-BBB assay	2022	Bioorganic & medicinal chemistry, 09-01, Volume: 69	2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors.
AID351890	Antimalarial activity after 72 hrs against chloroquine-resistant Plasmodium falciparum Dd2 infected human erythrocytes by SYBR green assay	2007	Antimicrobial agents and chemotherapy, Nov, Volume: 51, Issue:11	Design, synthesis, and evaluation of 10-N-substituted acridones as novel chemosensitizers in Plasmodium falciparum.
AID26538	log K was measured potentiometrically in Brij35 medium	1999	Journal of medicinal chemistry, Aug-12, Volume: 42, Issue:16	Development of predictive retention-activity relationship models of tricyclic antidepressants by micellar liquid chromatography.
AID338196	Displacement of [3H]DMI from norepinephrine transporter assessed as specific binding relative to total binding	1993	Journal of natural products, Apr, Volume: 56, Issue:4	The role of receptor binding in drug discovery.
AID128147	Ability to inhibit the uptake of Serotonin into mouse cortical slices 1 hour after intraperitoneal injection ex vivo	1985	Journal of medicinal chemistry, Jul, Volume: 28, Issue:7	Tetracyclic pyridazines as potential psychopharmacological agents.
AID659472	Effective permeability across porcine polar brain lipid after 4 hrs by PAMPA	2012	Journal of medicinal chemistry, Feb-23, Volume: 55, Issue:4	5-imino-1,2,4-thiadiazoles: first small molecules as substrate competitive inhibitors of glycogen synthase kinase 3.
AID34293	Compound was tested for its binding affinity towards brain (neocortex) Adenylate cyclase	1999	Journal of medicinal chemistry, Aug-12, Volume: 42, Issue:16	Development of predictive retention-activity relationship models of tricyclic antidepressants by micellar liquid chromatography.
AID781330	pKa (acid-base dissociation constant) as determined by potentiometric titration	2014	Pharmaceutical research, Apr, Volume: 31, Issue:4	Comparison of the accuracy of experimental and predicted pKa values of basic and acidic compounds.
AID26520	Partition coefficient (logD) (HPLC)	1981	Journal of medicinal chemistry, Mar, Volume: 24, Issue:3	Octanol-physiological buffer distribution coefficients of lipophilic amines by reversed-phase high-performance liquid chromatography and their correlation with biological activity.
AID351888	Inhibition of [3H]dopamine uptake at human DAT expressed in HEK293 cells	2007	Antimicrobial agents and chemotherapy, Nov, Volume: 51, Issue:11	Design, synthesis, and evaluation of 10-N-substituted acridones as novel chemosensitizers in Plasmodium falciparum.
AID28234	% absorbed in human GI-tract	2001	Journal of medicinal chemistry, Mar-15, Volume: 44, Issue:6	High-throughput permeability pH profile and high-throughput alkane/water log P with artificial membranes.
AID19424	Partition coefficient (logD7.4)	2001	Journal of medicinal chemistry, Jul-19, Volume: 44, Issue:15	ElogD(oct): a tool for lipophilicity determination in drug discovery. 2. Basic and neutral compounds.
AID729797	Inhibition of human SERT expressed in HEK293-MSR cells by 5-HT uptake assay	2013	Bioorganic & medicinal chemistry letters, Mar-01, Volume: 23, Issue:5	Basic N-interlinked imipramines show apoptotic activity against malignant cells including Burkitt's lymphoma.
AID181680	Inhibition of norepinephrine reuptake in rat whole brains minus cerebellar	1989	Journal of medicinal chemistry, Aug, Volume: 32, Issue:8	9-Amino-1,2,3,4-tetrahydroacridin-1-ols: synthesis and evaluation as potential Alzheimer's disease therapeutics.
AID397743	Inhibition of human ERG channel	2009	Journal of medicinal chemistry, Jul-23, Volume: 52, Issue:14	Side chain flexibilities in the human ether-a-go-go related gene potassium channel (hERG) together with matched-pair binding studies suggest a new binding mode for channel blockers.
AID22345	Therapeutic plasma levels for the compound was evaluated.	1999	Journal of medicinal chemistry, Aug-12, Volume: 42, Issue:16	Development of predictive retention-activity relationship models of tricyclic antidepressants by micellar liquid chromatography.
AID1442001	Inhibition of human OCT1 expressed in HEK293 cells assessed as decrease in uptake of ASP+ after 2 mins by fluorescence assay	2017	Journal of medicinal chemistry, 04-13, Volume: 60, Issue:7	Discovery of Competitive and Noncompetitive Ligands of the Organic Cation Transporter 1 (OCT1; SLC22A1).
AID180133	Inhibition of uptake of tritiated serotonin (5-HT) into rat brain synaptosomes	1990	Journal of medicinal chemistry, Oct, Volume: 33, Issue:10	2-Phenyl-2-(1-hydroxycycloalkyl)ethylamine derivatives: synthesis and antidepressant activity.
AID635079	Permeability of the compound after 2.5 hrs by PAMPA-BBB assay	2012	European journal of medicinal chemistry, Jan, Volume: 47, Issue:1	Neuroprotective efficacy of quinazoline type phosphodiesterase 7 inhibitors in cellular cultures and experimental stroke model.
AID427198	Membrane permeability dissolved in PBS/EtOH (80:20) mixture by PAMPA-BBB assay	2009	Journal of medicinal chemistry, Sep-10, Volume: 52, Issue:17	Pyrano[3,2-c]quinoline-6-chlorotacrine hybrids as a novel family of acetylcholinesterase- and beta-amyloid-directed anti-Alzheimer compounds.
AID1713986	Effective permeability of the compound in PBS/ethanol buffer (9:1) at 25 ug/ml after 10 hrs by UV plate reader based PAMPA-BBB assay	2016	Bioorganic & medicinal chemistry, 11-15, Volume: 24, Issue:22	Multitarget-directed oxoisoaporphine derivatives: Anti-acetylcholinesterase, anti-β-amyloid aggregation and enhanced autophagy activity against Alzheimer's disease.
AID1636362	Drug activation in human Hep3B cells assessed as human CYP3A4-mediated drug metabolism-induced cytotoxicity measured as decrease in cell viability at 131.8 uM pre-incubated with BSO for 18 hrs followed by incubation with compound for 3 hrs in presence of	2016	Bioorganic & medicinal chemistry letters, 08-15, Volume: 26, Issue:16	Development of a cell viability assay to assess drug metabolite structure-toxicity relationships.
AID1862043	Effective permeability of compound in PBS buffer at pH 7.4 at 200 uM incubated for 17 hrs by PAMPA-BBB assay	2022	Bioorganic & medicinal chemistry, 09-01, Volume: 69	2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors.
AID483452	Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells	2010	Journal of medicinal chemistry, Jun-10, Volume: 53, Issue:11	Discovery of novel selective norepinephrine reuptake inhibitors: 4-[3-aryl-2,2-dioxido-2,1,3-benzothiadiazol-1(3H)-yl]-1-(methylamino)butan-2-ols (WYE-103231).
AID212885	Compound dose that causes lethality (acute toxicity) was determined by administering perorally in mice.	1987	Journal of medicinal chemistry, Jan, Volume: 30, Issue:1	3-[(2-ethoxyphenoxy)methyl]piperidine derivatives. Synthesis and antidepressant activity.
AID1626219	Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells measured after 30 mins	2016	Journal of medicinal chemistry, 07-14, Volume: 59, Issue:13	Development of Novel Alkoxyisoxazoles as Sigma-1 Receptor Antagonists with Antinociceptive Efficacy.
AID110072	Ability to antagonise tetrabenazine (TBZ)-induced depression measured in mice for motor activity by subcutaneous administration	1987	Journal of medicinal chemistry, Aug, Volume: 30, Issue:8	Pyrroloisoquinoline antidepressants. 2. In-depth exploration of structure-activity relationships.
AID339393	Inhibition of norepinephrine uptake at human norepinephrine transporter expressed in MDCK-Net6 cells	2008	Journal of medicinal chemistry, Jul-10, Volume: 51, Issue:13	Structure-activity relationships of the cycloalkanol ethylamine scaffold: discovery of selective norepinephrine reuptake inhibitors.
AID28928	Intrinsic permeability of the compound	2001	Journal of medicinal chemistry, Mar-15, Volume: 44, Issue:6	High-throughput permeability pH profile and high-throughput alkane/water log P with artificial membranes.
AID288186	Permeability coefficient through artificial membrane in presence of stirred water layer at 200 rpm stirring speed	2007	Bioorganic & medicinal chemistry, Jun-01, Volume: 15, Issue:11	QSAR study on permeability of hydrophobic compounds with artificial membranes.
AID181518	Ability to inhibit the uptake of serotonin (5-HT) by crude synaptosomes from rat whole brain	1980	Journal of medicinal chemistry, Aug, Volume: 23, Issue:8	Synthesis and anxiolytic activity of a series of pyrazino[1,2-a][1,4]benzodiazepine derivatives.
AID1207636	Inhibition of L-type calcium channel measured using whole-cell patch clamp in rat ventricular myocytes	2012	Journal of applied toxicology : JAT, Oct, Volume: 32, Issue:10	Predictive model for L-type channel inhibition: multichannel block in QT prolongation risk assessment.
AID1831038	Displacement of [3H]-Nisoxetine from human NET expressed in HEK cell membrane at 10 uM by radioligand binding assay relative to control	2021	Bioorganic & medicinal chemistry, 12-01, Volume: 51	C-terminal modified Enkephalin-like tetrapeptides with enhanced affinities at the kappa opioid receptor and monoamine transporters.
AID178314	Potentiation of head twitching induced by 5-HTP in pargyline-pretreated rats following i.p. administration.	1983	Journal of medicinal chemistry, Jul, Volume: 26, Issue:7	Novel tetracyclic spiropiperidines. 3. 1-arylspiro[indoline-3,4'-piperidine]s as potential antidepressants.
AID681584	TP_TRANSPORTER: inhibition of MPP+ uptake in OCT3-expressing HRPE cells	2000	American journal of physiology. Renal physiology, Sep, Volume: 279, Issue:3	Structure, function, and regional distribution of the organic cation transporter OCT3 in the kidney.
AID172545	In vivo noradrenergic responsiveness in the rat pineal gland at 10 mg/kg (ip) (single treatment); No significant effect	1990	Journal of medicinal chemistry, Oct, Volume: 33, Issue:10	2-Phenyl-2-(1-hydroxycycloalkyl)ethylamine derivatives: synthesis and antidepressant activity.
AID1079931	Moderate liver toxicity, defined via clinical-chemistry results: ALT or AST serum activity 6 times the normal upper limit (N) or alkaline phosphatase serum activity of 1.7 N. Value is number of references indexed. [column 'BIOL' in source]
AID289407	Inhibition of [3H]serotonin uptake in human wild type SERT transfected HEK293 cells	2007	Science (New York, N.Y.), Sep-07, Volume: 317, Issue:5843	LeuT-desipramine structure reveals how antidepressants block neurotransmitter reuptake.
AID357483	Inhibition of [3H]NE uptake at human NET L232P mutant expressed in african green monkey COS1 cells after 48 hrs	2007	The Journal of biological chemistry, Jun-15, Volume: 282, Issue:24	chi-Conotoxin and tricyclic antidepressant interactions at the norepinephrine transporter define a new transporter model.
AID19262	Aqueous solubility	2000	Bioorganic & medicinal chemistry letters, Jun-05, Volume: 10, Issue:11	Prediction of drug solubility from Monte Carlo simulations.
AID130112	Compound was evaluated for its antagonistic effect on the Tetrabenazine-induced ptosis following intravenous administration	1984	Journal of medicinal chemistry, Sep, Volume: 27, Issue:9	Adrenoceptor and tetrabenazine antagonism activities of some pyridinyltetrahydropyridines.
AID1183278	Permeability of the compound by PAMPA	2014	European journal of medicinal chemistry, Sep-12, Volume: 84	Tetrahydrobenzo[h][1,6]naphthyridine-6-chlorotacrine hybrids as a new family of anti-Alzheimer agents targeting β-amyloid, tau, and cholinesterase pathologies.
AID357491	Inhibition of [3H]NE uptake at human NET E393A mutant expressed in african green monkey COS1 cells after 48 hrs	2007	The Journal of biological chemistry, Jun-15, Volume: 282, Issue:24	chi-Conotoxin and tricyclic antidepressant interactions at the norepinephrine transporter define a new transporter model.
AID1079934	Highest frequency of acute liver toxicity observed during clinical trials, expressed as a percentage. [column '% AIGUE' in source]
AID196063	Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes	1987	Journal of medicinal chemistry, Aug, Volume: 30, Issue:8	Pyrroloisoquinoline antidepressants. 2. In-depth exploration of structure-activity relationships.
AID289409	Inhibition of [3H]leucine transport activity of LeuT in proteoliposomes by scintillation proximity assay	2007	Science (New York, N.Y.), Sep-07, Volume: 317, Issue:5843	LeuT-desipramine structure reveals how antidepressants block neurotransmitter reuptake.
AID679770	TP_TRANSPORTER: increase in Calcein-AM intracellular accumulation (Calcein-AM: ? uM, Desipramine: 100 uM) in MDR1-expressing MDCKII cells	2002	The Journal of pharmacology and experimental therapeutics, Dec, Volume: 303, Issue:3	Passive permeability and P-glycoprotein-mediated efflux differentiate central nervous system (CNS) and non-CNS marketed drugs.
AID1909448	Permeability of the compound by PAMPA-BBB assay	2022	European journal of medicinal chemistry, Jun-05, Volume: 236	Design, synthesis, and in vitro and in vivo characterization of new memantine analogs for Alzheimer's disease.
AID23708	Partition coefficient (logP)	1999	Journal of medicinal chemistry, Aug-12, Volume: 42, Issue:16	Development of predictive retention-activity relationship models of tricyclic antidepressants by micellar liquid chromatography.
AID15708	Plasma clearance for the compound was determined.	1999	Journal of medicinal chemistry, Aug-12, Volume: 42, Issue:16	Development of predictive retention-activity relationship models of tricyclic antidepressants by micellar liquid chromatography.
AID1693561	Effective permeability of compound in PBS/EtOH buffer (7:3) at 25 ug/ml incubated for 18 hrs by PAMPA-BBB assay	2021	Bioorganic & medicinal chemistry, 01-15, Volume: 30	Discovery of potent glycogen synthase kinase 3/cholinesterase inhibitors with neuroprotection as potential therapeutic agent for Alzheimer's disease.
AID109910	Antidepressant activity was assessed from the ability to antagonize reserpine-induced hypothermia on peroral administration in mice; Value ranges from 0.9-3.3.	1987	Journal of medicinal chemistry, Jan, Volume: 30, Issue:1	3-[(2-ethoxyphenoxy)methyl]piperidine derivatives. Synthesis and antidepressant activity.
AID357474	Inhibition of [3H]NE uptake at human NET N170E mutant expressed in african green monkey COS1 cells after 48 hrs	2007	The Journal of biological chemistry, Jun-15, Volume: 282, Issue:24	chi-Conotoxin and tricyclic antidepressant interactions at the norepinephrine transporter define a new transporter model.
AID1230203	Permeability of the compound using PDVF membrane after 2 hrs 45 mins by PAMPA-BBB assay	2015	Journal of natural products, Jun-26, Volume: 78, Issue:6	In Vitro Inhibitory Effects of 8-O-Demethylmaritidine and Undulatine on Acetylcholinesterase and Their Predicted Penetration across the Blood-Brain Barrier.
AID28924	Effective permeability (Pe) across a hexadecane membrane (pH 6.8)	2001	Journal of medicinal chemistry, Mar-15, Volume: 44, Issue:6	High-throughput permeability pH profile and high-throughput alkane/water log P with artificial membranes.
AID330664	Effect on life span of Caenorhabditis elegans at 10 uM	2007	Nature, Nov-22, Volume: 450, Issue:7169	An antidepressant that extends lifespan in adult Caenorhabditis elegans.
AID178456	Antidepressant activity was measured by the potentiation of head twitching induced by 5-hydroxy-tryptophan in pargyline-pretreated rats after ip administration	1981	Journal of medicinal chemistry, Jan, Volume: 24, Issue:1	Novel tetracyclic spiropiperidines. 1. 3-Aryl-1,3-dihydrospiro[benzo[c]thiophene-1,4'-piperidines] as potential antidepressants.
AID386623	Inhibition of 4-(4-(dimethylamino)styryl)-N-methylpyridinium uptake at human OCT1 expressed in HEK293 cells at 100 uM by confocal microscopy	2008	Journal of medicinal chemistry, Oct-09, Volume: 51, Issue:19	Structural requirements for drug inhibition of the liver specific human organic cation transport protein 1.
AID130699	In vivo inhibition of accumulation of (-)-[3H]Norepinephrine (NA) in mouse brain slices after intraperitoneal administration	1981	Journal of medicinal chemistry, Dec, Volume: 24, Issue:12	Synthesis of pyridylallylamines related to zimelidine and their inhibition of neuronal monoamine uptake.
AID19006	Calculated membrane partition coefficient (Kmemb)	2004	Journal of medicinal chemistry, Mar-25, Volume: 47, Issue:7	Surface activity profiling of drugs applied to the prediction of blood-brain barrier permeability.
AID1511118	Permeability of the compound measured after compound dilution in PBS/EtOH buffer (70:30) by PAMPA-BBB assay	2019	European journal of medicinal chemistry, Oct-15, Volume: 180	A novel class of multitarget anti-Alzheimer benzohomoadamantane‒chlorotacrine hybrids modulating cholinesterases and glutamate NMDA receptors.
AID177982	Compound was screened in vivo for antidepressant activity by tryptamine seizure potentiation method in rat.	1982	Journal of medicinal chemistry, Apr, Volume: 25, Issue:4	(+/-)-4-Aryl-4,5-dihydro-3H-1,3-benzodiazepines. 1. Synthesis and evaluation of (+/-)-4,5-dihydro-2,3-dimethyl-4-phenyl-3H-1,3-benzodiazepine and analogues as potential antidepressant agents.
AID1079932	Highest frequency of moderate liver toxicity observed during clinical trials, expressed as a percentage. [column '% BIOL' in source]
AID1370632	Effective permeability of the compound at 25 ug/ml after 18 hrs by BBB-PAMPA method	2018	Bioorganic & medicinal chemistry letters, 02-01, Volume: 28, Issue:3	Identification of novel allosteric inhibitors of mutant isocitrate dehydrogenase 1 by cross docking-based virtual screening.
AID238633	Inhibitory constant against reuptake of [3H]-DA at dopamine transporter of rat striatal membranes	2005	Bioorganic & medicinal chemistry letters, May-16, Volume: 15, Issue:10	Discovery of novel conformationally constrained tropane-based biaryl and arylacetylene ligands as potent and selective norepinephrine transporter inhibitors and potential antidepressants.
AID179084	Compound was tested for inhibition of uptake of [14C]5-HT (5-HT) into rat whole brain, in vitro.	1984	Journal of medicinal chemistry, Apr, Volume: 27, Issue:4	2,3,4,4a,5,9b-Hexahydro-1H-indeno[1,2-b]pyridines: potential antidepressants.
AID338159	Displacement of [3H]DMI from norepinephrine transporter	1993	Journal of natural products, Apr, Volume: 56, Issue:4	The role of receptor binding in drug discovery.
AID540209	Volume of distribution at steady state in human after iv administration	2008	Drug metabolism and disposition: the biological fate of chemicals, Jul, Volume: 36, Issue:7	Trend analysis of a database of intravenous pharmacokinetic parameters in humans for 670 drug compounds.
AID1079941	Liver damage due to vascular disease: peliosis hepatitis, hepatic veno-occlusive disease, Budd-Chiari syndrome. Value is number of references indexed. [column 'VASC' in source]
AID537544	Displacement of [3H]N-R-methylhistamine from rat H3 receptor	2010	Journal of medicinal chemistry, Nov-11, Volume: 53, Issue:21	Diaryldiamines with dual inhibition of the histamine H(3) receptor and the norepinephrine transporter and the efficacy of 4-(3-(methylamino)-1-phenylpropyl)-6-(2-(pyrrolidin-1-yl)ethoxy)naphthalen-1-ol in pain.
AID1474167	Liver toxicity in human assessed as induction of drug-induced liver injury by measuring verified drug-induced liver injury concern status	2016	Drug discovery today, Apr, Volume: 21, Issue:4	DILIrank: the largest reference drug list ranked by the risk for developing drug-induced liver injury in humans.
AID361985	Lipophilicity, log D of compound at pH 7.4 by microfluidic liquid-liquid extraction method	2008	Journal of medicinal chemistry, Aug-28, Volume: 51, Issue:16	Determination of log D via automated microfluidic liquid-liquid extraction.
AID408340	Inhibition of human ERG expressed in CHO cells by whole cell patch clamp technique	2008	Bioorganic & medicinal chemistry, Jun-01, Volume: 16, Issue:11	Support vector machines classification of hERG liabilities based on atom types.
AID1473739	Inhibition of human MRP2 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and GSH measured after 20 mins by membrane vesicle transport assay	2013	Toxicological sciences : an official journal of the Society of Toxicology, Nov, Volume: 136, Issue:1	A multifactorial approach to hepatobiliary transporter assessment enables improved therapeutic compound development.
AID1135981	Antidepressant activity in ip dosed NMRI albino mouse assessed as inhibition of [3H]NA accumulation in hypothalamus after 0.5 hrs	1978	Journal of medicinal chemistry, Jan, Volume: 21, Issue:1	Antidepressant agents. 9. 3,3-Diphenylcyclobutylamines, a new class of central stimulants.
AID1384014	Effective permeability of the compound dissolved in PBS at 100 uM after 3 to 6 hrs by PAMPA	2018	European journal of medicinal chemistry, Apr-25, Volume: 150	The concept of hybrid molecules of tacrine and benzyl quinolone carboxylic acid (BQCA) as multifunctional agents for Alzheimer's disease.
AID1079942	Steatosis, proven histopathologically. Value is number of references indexed. [column 'STEAT' in source]
AID25866	Protonation constant of the compound.	1999	Journal of medicinal chemistry, Aug-12, Volume: 42, Issue:16	Development of predictive retention-activity relationship models of tricyclic antidepressants by micellar liquid chromatography.
AID177339	In vivo for the inhibition of muricidal activity. The effective dose (intraperitoneally) required for the activity was determined in rat	1982	Journal of medicinal chemistry, Apr, Volume: 25, Issue:4	(+/-)-4-Aryl-4,5-dihydro-3H-1,3-benzodiazepines. 1. Synthesis and evaluation of (+/-)-4,5-dihydro-2,3-dimethyl-4-phenyl-3H-1,3-benzodiazepine and analogues as potential antidepressant agents.
AID1207182	Inhibition of calcium current (ICaL) measured using whole-cell patch clamp experiments in isolated guinea pig ventricular myocytes	2011	Cardiovascular research, Jul-01, Volume: 91, Issue:1	Simulation of multiple ion channel block provides improved early prediction of compounds' clinical torsadogenic risk.
AID1772562	n-Octanol/PBS buffer distribution coefficient, logD of the compound at pH 7.4	2021	European journal of medicinal chemistry, Nov-05, Volume: 223	Non-carboxylic acid inhibitors of aldose reductase based on N-substituted thiazolidinedione derivatives.
AID459950	Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells	2010	Journal of medicinal chemistry, Mar-11, Volume: 53, Issue:5	1-(Indolin-1-yl)-1-phenyl-3-propan-2-olamines as potent and selective norepinephrine reuptake inhibitors.
AID625281	Drug Induced Liver Injury Prediction System (DILIps) training set; hepatic side effect (HepSE) score for cholelithiasis	2011	PLoS computational biology, Dec, Volume: 7, Issue:12	Translating clinical findings into knowledge in drug safety evaluation--drug induced liver injury prediction system (DILIps).
AID22538	Half life period is estimated	1999	Journal of medicinal chemistry, Aug-12, Volume: 42, Issue:16	Development of predictive retention-activity relationship models of tricyclic antidepressants by micellar liquid chromatography.
AID1079937	Severe hepatitis, defined as possibly life-threatening liver failure or through clinical observations. Value is number of references indexed. [column 'MASS' in source]
AID1713987	Effective permeability of the compound at 25 ug/ml after 18 hrs by UV plate reader based PAMPA-BBB assay	2016	Bioorganic & medicinal chemistry, 11-15, Volume: 24, Issue:22	Multitarget-directed oxoisoaporphine derivatives: Anti-acetylcholinesterase, anti-β-amyloid aggregation and enhanced autophagy activity against Alzheimer's disease.
AID1135980	Inhibition of 5-HT transporter in NMRI albino mouse brain assessed as [3H]5-HT accumulation in hypothalamus after 5 mins	1978	Journal of medicinal chemistry, Jan, Volume: 21, Issue:1	Antidepressant agents. 9. 3,3-Diphenylcyclobutylamines, a new class of central stimulants.
AID1135983	Antidepressant activity in ip dosed NMRI albino mouse assessed as inhibition of [3H]DA accumulation in hypothalamus after 0.5 hrs	1978	Journal of medicinal chemistry, Jan, Volume: 21, Issue:1	Antidepressant agents. 9. 3,3-Diphenylcyclobutylamines, a new class of central stimulants.
AID181681	Inhibition of serotonin reuptake in rat whole brains without cerebellum	1989	Journal of medicinal chemistry, Aug, Volume: 32, Issue:8	9-Amino-1,2,3,4-tetrahydroacridin-1-ols: synthesis and evaluation as potential Alzheimer's disease therapeutics.
AID28923	Effective permeability measured with Caco-2 cells	2001	Journal of medicinal chemistry, Mar-15, Volume: 44, Issue:6	High-throughput permeability pH profile and high-throughput alkane/water log P with artificial membranes.
AID699539	Inhibition of human liver OATP1B1 expressed in HEK293 Flp-In cells assessed as reduction in E17-betaG uptake at 20 uM by scintillation counting	2012	Journal of medicinal chemistry, May-24, Volume: 55, Issue:10	Classification of inhibitors of hepatic organic anion transporting polypeptides (OATPs): influence of protein expression on drug-drug interactions.
AID1480849	Permeability of the compound at pH 7.4 after 18 hrs by PAMPA-BBB assay	2017	European journal of medicinal chemistry, Apr-21, Volume: 130	Design, synthesis and evaluation of 2-arylethenyl-N-methylquinolinium derivatives as effective multifunctional agents for Alzheimer's disease treatment.
AID28679	Partition coefficient (logD6.8)	2001	Journal of medicinal chemistry, Mar-15, Volume: 44, Issue:6	High-throughput permeability pH profile and high-throughput alkane/water log P with artificial membranes.
AID343685	Ratio of drug level in brain to blood in Wistar rat	2008	Journal of medicinal chemistry, Jul-10, Volume: 51, Issue:13	Toward prediction of alkane/water partition coefficients.
AID179087	Compound was tested for inhibition of uptake of [14C]norepinephrine (NE) into rat brain hypothalamus, in vitro.	1984	Journal of medicinal chemistry, Apr, Volume: 27, Issue:4	2,3,4,4a,5,9b-Hexahydro-1H-indeno[1,2-b]pyridines: potential antidepressants.
AID128144	Ability to inhibit the uptake of Norepinephrine into mouse cortical slices 1 hour after intraperitoneal injection ex vivo	1985	Journal of medicinal chemistry, Jul, Volume: 28, Issue:7	Tetracyclic pyridazines as potential psychopharmacological agents.
AID178197	Effective dose in blocking conditioned avoidance responding (CAR) in the rat when administered intraperitoneally	1989	Journal of medicinal chemistry, May, Volume: 32, Issue:5	Activity of aromatic substituted phenylpiperazines lacking affinity for dopamine binding sites in a preclinical test of antipsychotic efficacy.
AID26518	Partition coefficient (logD) (HPLC)	1981	Journal of medicinal chemistry, Mar, Volume: 24, Issue:3	Octanol-physiological buffer distribution coefficients of lipophilic amines by reversed-phase high-performance liquid chromatography and their correlation with biological activity.
AID459949	Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells	2010	Journal of medicinal chemistry, Mar-11, Volume: 53, Issue:5	1-(Indolin-1-yl)-1-phenyl-3-propan-2-olamines as potent and selective norepinephrine reuptake inhibitors.
AID114156	Antidepressant activity was evaluated by measuring its ability to antagonize RO 4-1284-induced hypothermia in mice	1988	Journal of medicinal chemistry, Jun, Volume: 31, Issue:6	2,4-Dihydro-3H-1,2,4-triazole-3-thiones as potential antidepressant agents.
AID1056993	Permeability of the compound at 100 mg/mL after 10 hrs by PAMPA	2013	Bioorganic & medicinal chemistry, Dec-01, Volume: 21, Issue:23	Inhibition of cholinesterase and monoamine oxidase-B activity by Tacrine-Homoisoflavonoid hybrids.
AID289402	Displacement of [3H]leucine from Aquifex aeolicus His-LeuT expressed in Escherichia coli by scintillation proximity assay	2007	Science (New York, N.Y.), Sep-07, Volume: 317, Issue:5843	LeuT-desipramine structure reveals how antidepressants block neurotransmitter reuptake.
AID88008	Displacement of [3H](-)-trans-H2-PAT from Guinea pig histamine H2 receptors.	1999	Journal of medicinal chemistry, Aug-12, Volume: 42, Issue:16	Synthesis, evaluation, and comparative molecular field analysis of 1-phenyl-3-amino-1,2,3,4-tetrahydronaphthalenes as ligands for histamine H(1) receptors.
AID1404015	Permeability of the compound after 2.5 hrs by PAMPA	2018	European journal of medicinal chemistry, Feb-10, Volume: 145	Chameleon-like behavior of indolylpiperidines in complex with cholinesterases targets: Potent butyrylcholinesterase inhibitors.
AID357477	Inhibition of [3H]NE uptake at human NET H178N mutant expressed in african green monkey COS1 cells after 48 hrs	2007	The Journal of biological chemistry, Jun-15, Volume: 282, Issue:24	chi-Conotoxin and tricyclic antidepressant interactions at the norepinephrine transporter define a new transporter model.
AID223123	Potentiation of 5-hydroxytryptophan-induced head twitch in mice after oral administration	1987	Journal of medicinal chemistry, Feb, Volume: 30, Issue:2	1-Aryl-2-(aminomethyl)cyclopropanecarboxylic acid derivatives. A new series of potential antidepressants.
AID625290	Drug Induced Liver Injury Prediction System (DILIps) training set; hepatic side effect (HepSE) score for liver fatty	2011	PLoS computational biology, Dec, Volume: 7, Issue:12	Translating clinical findings into knowledge in drug safety evaluation--drug induced liver injury prediction system (DILIps).
AID431881	Inhibition of [3H]norepinephrine uptake at human NET expressed in MDCK-Net6 cells by scintillation counting	2009	Journal of medicinal chemistry, Sep-24, Volume: 52, Issue:18	1- or 3-(3-Amino-2-hydroxy-1-phenyl propyl)-1,3-dihydro-2H-benzimidazol-2-ones: potent, selective, and orally efficacious norepinephrine reuptake inhibitors.
AID395325	Lipophilicity, log P by microemulsion electrokinetic chromatography	2009	Journal of medicinal chemistry, Mar-26, Volume: 52, Issue:6	Relationship between brain tissue partitioning and microemulsion retention factors of CNS drugs.
AID1212314	Drug uptake in lysosomes of human Fa2N-4 cells assessed as inhibition of LysoTracker Red fluorescence after 30 mins	2013	Drug metabolism and disposition: the biological fate of chemicals, Apr, Volume: 41, Issue:4	Lysosomal sequestration (trapping) of lipophilic amine (cationic amphiphilic) drugs in immortalized human hepatocytes (Fa2N-4 cells).
AID625280	Drug Induced Liver Injury Prediction System (DILIps) training set; hepatic side effect (HepSE) score for cholecystitis	2011	PLoS computational biology, Dec, Volume: 7, Issue:12	Translating clinical findings into knowledge in drug safety evaluation--drug induced liver injury prediction system (DILIps).
AID357479	Inhibition of [3H]NE uptake at human NET N192D mutant expressed in african green monkey COS1 cells after 48 hrs	2007	The Journal of biological chemistry, Jun-15, Volume: 282, Issue:24	chi-Conotoxin and tricyclic antidepressant interactions at the norepinephrine transporter define a new transporter model.
AID1367014	Permeability of compound at 25 ug/ml after 18 hrs by PAMPA-BBB assay	2017	Bioorganic & medicinal chemistry, 12-15, Volume: 25, Issue:24	Design, synthesis and biological activity of 3-pyrazine-2-yl-oxazolidin-2-ones as novel, potent and selective inhibitors of mutant isocitrate dehydrogenase 1.
AID186205	Log (1/ED50) was measured as histamine releasing activity in rat mast cells; log(1/ED50*10e-3).	1981	Journal of medicinal chemistry, Mar, Volume: 24, Issue:3	Octanol-physiological buffer distribution coefficients of lipophilic amines by reversed-phase high-performance liquid chromatography and their correlation with biological activity.
AID204709	Ability to inhibit reuptake of serotonin ([3H]5-HT) at serotonin transporter of rat midbrian	2003	Bioorganic & medicinal chemistry letters, Oct-20, Volume: 13, Issue:20	Synthesis and pharmacological evaluation of (Z)-9-(heteroarylmethylene)-7-azatricyclo[4.3.1.0(3,7)]decanes: thiophene analogues as potent norepinephrine transporter inhibitors.
AID1079940	Granulomatous liver disease, proven histopathologically. Value is number of references indexed. [column 'GRAN' in source]
AID289405	Inhibition of [3H]dopamine uptake in human DAT I390V mutant transfected HEK293 cells	2007	Science (New York, N.Y.), Sep-07, Volume: 317, Issue:5843	LeuT-desipramine structure reveals how antidepressants block neurotransmitter reuptake.
AID540211	Fraction unbound in human after iv administration	2008	Drug metabolism and disposition: the biological fate of chemicals, Jul, Volume: 36, Issue:7	Trend analysis of a database of intravenous pharmacokinetic parameters in humans for 670 drug compounds.
AID196059	Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes	1987	Journal of medicinal chemistry, Aug, Volume: 30, Issue:8	Pyrroloisoquinoline antidepressants. 2. In-depth exploration of structure-activity relationships.
AID681159	TP_TRANSPORTER: inhibition of TEA uptake (TEA: 10 uM) in Xenopus laevis oocytes	2001	American journal of physiology. Renal physiology, Sep, Volume: 281, Issue:3	Interaction of cations, anions, and weak base quinine with rat renal cation transporter rOCT2 compared with rOCT1.
AID1161578	Permeability of the compound by PAMPA-BBB assay	2014	Bioorganic & medicinal chemistry, Oct-01, Volume: 22, Issue:19	Shogaol-huprine hybrids: dual antioxidant and anticholinesterase agents with β-amyloid and tau anti-aggregating properties.
AID28925	Highest effective permeability across hexadecane membrane (pH 4-8)	2001	Journal of medicinal chemistry, Mar-15, Volume: 44, Issue:6	High-throughput permeability pH profile and high-throughput alkane/water log P with artificial membranes.
AID34292	Compound was tested for its binding affinity towards brain (Hippocampus) Adenylate cyclase	1999	Journal of medicinal chemistry, Aug-12, Volume: 42, Issue:16	Development of predictive retention-activity relationship models of tricyclic antidepressants by micellar liquid chromatography.
AID65494	Inhibitory constant towards reuptake of [125I]-12 from dopamine transporter in rat striatal membranes	1994	Journal of medicinal chemistry, May-13, Volume: 37, Issue:10	Synthesis and characterization of radioiodinated N-(3-iodopropen-1-yl)-2 beta-carbomethoxy-3 beta-(4-chlorophenyl)tropanes: potential dopamine reuptake site imaging agents.
AID175362	Concentration required to inhibit [3H]- NE(norepinephrine) uptake in to rat cortical synaptosomes	1988	Journal of medicinal chemistry, Jun, Volume: 31, Issue:6	2,4-Dihydro-3H-1,2,4-triazole-3-thiones as potential antidepressant agents.
AID1264455	Permeability of the compound by high throughput PAMPA method	2015	European journal of medicinal chemistry, Nov-13, Volume: 105	Multicomponent reaction-based synthesis and biological evaluation of tricyclic heterofused quinolines with multi-trypanosomatid activity.
AID161281	Inhibition of human Potassium channel HERG expressed in mammalian cells	2003	Bioorganic & medicinal chemistry letters, Aug-18, Volume: 13, Issue:16	Prediction of hERG potassium channel affinity by traditional and hologram qSAR methods.
AID23961	logD (measured by HPLC) (as log k')	1981	Journal of medicinal chemistry, Mar, Volume: 24, Issue:3	Octanol-physiological buffer distribution coefficients of lipophilic amines by reversed-phase high-performance liquid chromatography and their correlation with biological activity.
AID1651957	Antidepressant activity in Swiss Webster (Harlan) mouse assessed as decrease in immobility time at 20 mg/kg, ip after 30 mins by forced swim test	2020	Journal of natural products, 04-24, Volume: 83, Issue:4	Isolation and Synthesis of Veranamine, an Antidepressant Lead from the Marine Sponge
AID64512	Compound was tested for inhibition of [3H]WIN-35428 binding to the human (DAT) dopamine transporter	1999	Journal of medicinal chemistry, Jul-29, Volume: 42, Issue:15	Pharmacotherapies for treatment of cocaine abuse: preclinical aspects.
AID1850268	Inhibition of endogenous human CaV2.2 in human SH-SY5Y cells in presence of nifedipine by Calcium 4 dye based calcium influx fluorescence-imaging assay	2022	RSC medicinal chemistry, Feb-23, Volume: 13, Issue:2	Inhibition of N-type calcium ion channels by tricyclic antidepressants - experimental and theoretical justification for their use for neuropathic pain.
AID222978	Antagonism of tetrabenazine-induced ptosis in mice was evaluated after oral administration	1987	Journal of medicinal chemistry, Feb, Volume: 30, Issue:2	1-Aryl-2-(aminomethyl)cyclopropanecarboxylic acid derivatives. A new series of potential antidepressants.
AID132666	In vitro inhibition of accumulation of [14C]5-HT (5-HT) in mouse brain slices	1981	Journal of medicinal chemistry, Dec, Volume: 24, Issue:12	Synthesis of pyridylallylamines related to zimelidine and their inhibition of neuronal monoamine uptake.
AID339423	Antinociceptive activity in CD1 mouse assessed as reduction in p-phenylquinone-induced abdominal constricitions at 30 mg/kg, sc after 60 mins relative to control	2008	Journal of medicinal chemistry, Jul-10, Volume: 51, Issue:13	Structure-activity relationships of the cycloalkanol ethylamine scaffold: discovery of selective norepinephrine reuptake inhibitors.
AID109908	Amphetamine antagonistic activity on peroral administration in mice; Value ranges from (29.4-65.9)	1987	Journal of medicinal chemistry, Jan, Volume: 30, Issue:1	3-[(2-ethoxyphenoxy)methyl]piperidine derivatives. Synthesis and antidepressant activity.
AID481497	Inhibition of human NET transfected in MDCK-Net6 cells	2010	Bioorganic & medicinal chemistry letters, May-01, Volume: 20, Issue:9	Heterocyclic cycloalkanol ethylamines as norepinephrine reuptake inhibitors.
AID205268	Inhibition of binding of Batrachotoxinin [3H]BTX-B to high affinity sites on voltage dependent sodium channels in a vesicular preparation from guinea pig cerebral cortex at 10 uM	1985	Journal of medicinal chemistry, Mar, Volume: 28, Issue:3	[3H]Batrachotoxinin A 20 alpha-benzoate binding to voltage-sensitive sodium channels: a rapid and quantitative assay for local anesthetic activity in a variety of drugs.
AID682228	TP_TRANSPORTER: inhibition of Guanidine uptake (Guanidine: 35 uM, Desipramine: 5000 uM) in OCT3-expressing HeLa cells	1998	The Journal of biological chemistry, Jun-26, Volume: 273, Issue:26	Cloning and functional characterization of a potential-sensitive, polyspecific organic cation transporter (OCT3) most abundantly expressed in placenta.
AID483451	Inhibition of human NET-mediated norepinephrine uptake in MDCK-Net6 cells	2010	Journal of medicinal chemistry, Jun-10, Volume: 53, Issue:11	Discovery of novel selective norepinephrine reuptake inhibitors: 4-[3-aryl-2,2-dioxido-2,1,3-benzothiadiazol-1(3H)-yl]-1-(methylamino)butan-2-ols (WYE-103231).
AID537546	Inhibition of human NET	2010	Journal of medicinal chemistry, Nov-11, Volume: 53, Issue:21	Diaryldiamines with dual inhibition of the histamine H(3) receptor and the norepinephrine transporter and the efficacy of 4-(3-(methylamino)-1-phenylpropyl)-6-(2-(pyrrolidin-1-yl)ethoxy)naphthalen-1-ol in pain.
AID289403	Inhibition of [3H]dopamine uptake in human wild type DAT transfected HEK293 cells	2007	Science (New York, N.Y.), Sep-07, Volume: 317, Issue:5843	LeuT-desipramine structure reveals how antidepressants block neurotransmitter reuptake.
AID648667	Permeability of the compound in porcine brain lipid assessed as ratio of compound in acceptor plate to amount of compound in donor plate at 5 mg/ml after 10 hrs by PAMPA assay	2012	Bioorganic & medicinal chemistry letters, Mar-15, Volume: 22, Issue:6	Novel oxoisoaporphine-based inhibitors of acetyl- and butyrylcholinesterase and acetylcholinesterase-induced beta-amyloid aggregation.
AID29845	Estimation of fraction absorbed (Fa) in the human intestine using biosensor technology.	2000	Journal of medicinal chemistry, Jun-01, Volume: 43, Issue:11	SPR biosensor studies of the direct interaction between 27 drugs and a liposome surface: correlation with fraction absorbed in humans.
AID1079943	Malignant tumor, proven histopathologically. Value is number of references indexed. [column 'T.MAL' in source]
AID775111	Antidepressant activity in ICR mouse assessed as immobility time at 20 mg/kg, ip by tail suspension test	2013	Bioorganic & medicinal chemistry letters, Nov-01, Volume: 23, Issue:21	2-Amino-6-chloro-3,4-dihydroquinazoline: A novel 5-HT3 receptor antagonist with antidepressant character.
AID431485	Inhibition of [3H]norepinephrine reuptake at norepinephrine transporter	2009	Journal of medicinal chemistry, Oct-08, Volume: 52, Issue:19	Synthesis of 1,1-[1-naphthyloxy-2-thiophenyl]-2-methylaminomethylcyclopropanes and their evaluation as inhibitors of serotonin, norepinephrine, and dopamine transporters.
AID625285	Drug Induced Liver Injury Prediction System (DILIps) training set; hepatic side effect (HepSE) score for hepatic necrosis	2011	PLoS computational biology, Dec, Volume: 7, Issue:12	Translating clinical findings into knowledge in drug safety evaluation--drug induced liver injury prediction system (DILIps).
AID1473740	Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and GSH measured after 10 mins by membrane vesicle transport assay	2013	Toxicological sciences : an official journal of the Society of Toxicology, Nov, Volume: 136, Issue:1	A multifactorial approach to hepatobiliary transporter assessment enables improved therapeutic compound development.
AID288193	Flux ionization constant, pKa of the membrane permeability coefficient of the compound	2007	Bioorganic & medicinal chemistry, Jun-01, Volume: 15, Issue:11	QSAR study on permeability of hydrophobic compounds with artificial membranes.
AID357470	Inhibition of [3H]NE uptake at human NET EL2 chimera mutant expressed in african green monkey COS1 cells after 48 hrs	2007	The Journal of biological chemistry, Jun-15, Volume: 282, Issue:24	chi-Conotoxin and tricyclic antidepressant interactions at the norepinephrine transporter define a new transporter model.
AID180132	Inhibition of uptake of tritiated norepinephrine (NE) into rat brain synaptosomes	1990	Journal of medicinal chemistry, Oct, Volume: 33, Issue:10	2-Phenyl-2-(1-hydroxycycloalkyl)ethylamine derivatives: synthesis and antidepressant activity.
AID339420	Antidepressant activity in mouse assessed as decrease in immobility time at 8 mg/kg, ip	2008	Journal of medicinal chemistry, Jul-10, Volume: 51, Issue:13	Structure-activity relationships of the cycloalkanol ethylamine scaffold: discovery of selective norepinephrine reuptake inhibitors.
AID357487	Inhibition of [3H]NE uptake at human NET D310A mutant expressed in african green monkey COS1 cells after 48 hrs	2007	The Journal of biological chemistry, Jun-15, Volume: 282, Issue:24	chi-Conotoxin and tricyclic antidepressant interactions at the norepinephrine transporter define a new transporter model.
AID357482	Inhibition of [3H]NE uptake at human NET H228D mutant expressed in african green monkey COS1 cells after 48 hrs	2007	The Journal of biological chemistry, Jun-15, Volume: 282, Issue:24	chi-Conotoxin and tricyclic antidepressant interactions at the norepinephrine transporter define a new transporter model.
AID1636418	Drug activation in human Hep3B cells assessed as human CYP2D6-mediated drug metabolism-induced cytotoxicity measured as decrease in cell viability at 132.2 uM pre-incubated with BSO for 18 hrs followed by incubation with compound for 3 hrs in presence of	2016	Bioorganic & medicinal chemistry letters, 08-15, Volume: 26, Issue:16	Development of a cell viability assay to assess drug metabolite structure-toxicity relationships.
AID288185	Permeability coefficient through artificial membrane in presence of stirred water layer	2007	Bioorganic & medicinal chemistry, Jun-01, Volume: 15, Issue:11	QSAR study on permeability of hydrophobic compounds with artificial membranes.
AID357499	Inhibition of [3H]NE uptake at human NET P552D mutant expressed in african green monkey COS1 cells after 48 hrs	2007	The Journal of biological chemistry, Jun-15, Volume: 282, Issue:24	chi-Conotoxin and tricyclic antidepressant interactions at the norepinephrine transporter define a new transporter model.
AID243151	Inhibitory concentration against potassium channel HERG	2005	Bioorganic & medicinal chemistry letters, Jun-02, Volume: 15, Issue:11	A discriminant model constructed by the support vector machine method for HERG potassium channel inhibitors.
AID1264447	Permeability of the compound by PAMPA method	2015	European journal of medicinal chemistry, Nov-13, Volume: 105	Multicomponent reaction-based synthesis and biological evaluation of tricyclic heterofused quinolines with multi-trypanosomatid activity.
AID1384013	Effective permeability of the compound dissolved in PBS containing 1% F-127 at 100 uM after 3 to 6 hrs by PAMPA	2018	European journal of medicinal chemistry, Apr-25, Volume: 150	The concept of hybrid molecules of tacrine and benzyl quinolone carboxylic acid (BQCA) as multifunctional agents for Alzheimer's disease.
AID496819	Antimicrobial activity against Plasmodium falciparum	2010	Bioorganic & medicinal chemistry, Mar-15, Volume: 18, Issue:6	Multi-target spectral moment QSAR versus ANN for antiparasitic drugs against different parasite species.
AID132665	In vitro inhibition of accumulation of (-)-[3H]Norepinephrine (NA) in mouse brain slices	1981	Journal of medicinal chemistry, Dec, Volume: 24, Issue:12	Synthesis of pyridylallylamines related to zimelidine and their inhibition of neuronal monoamine uptake.
AID29423	HPLC capacity factor (k')	2002	Journal of medicinal chemistry, Jun-20, Volume: 45, Issue:13	Prediction of volume of distribution values in humans for neutral and basic drugs using physicochemical measurements and plasma protein binding data.
AID1623120	Effective permeability of the compound by BBB-PAMPA method	2019	European journal of medicinal chemistry, Feb-01, Volume: 163	Synthesis and evaluation of clioquinol-rolipram/roflumilast hybrids as multitarget-directed ligands for the treatment of Alzheimer's disease.
AID352215	Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells	2009	Bioorganic & medicinal chemistry letters, May-01, Volume: 19, Issue:9	3-(Arylamino)-3-phenylpropan-2-olamines as a new series of dual norepinephrine and serotonin reuptake inhibitors.
AID357500	Inhibition of [3H]NE uptake at human NET W556A mutant expressed in african green monkey COS1 cells after 48 hrs	2007	The Journal of biological chemistry, Jun-15, Volume: 282, Issue:24	chi-Conotoxin and tricyclic antidepressant interactions at the norepinephrine transporter define a new transporter model.
AID431882	Inhibition of [3H]nisoxetine binding to human NET expressed in MDCK-Net6 cells by plate scintillation counting	2009	Journal of medicinal chemistry, Sep-24, Volume: 52, Issue:18	1- or 3-(3-Amino-2-hydroxy-1-phenyl propyl)-1,3-dihydro-2H-benzimidazol-2-ones: potent, selective, and orally efficacious norepinephrine reuptake inhibitors.
AID28926	Effective permeability corrected for ionization	2001	Journal of medicinal chemistry, Mar-15, Volume: 44, Issue:6	High-throughput permeability pH profile and high-throughput alkane/water log P with artificial membranes.
AID156202	Binding to POPC (palmitoyl-oleolyl-phosphatidyl-choline) liposomes using biosensor system	2000	Journal of medicinal chemistry, Jun-01, Volume: 43, Issue:11	SPR biosensor studies of the direct interaction between 27 drugs and a liposome surface: correlation with fraction absorbed in humans.
AID729813	Induction of apoptosis in human DG75 cells assessed as decrease in cells at G2/M phase measured at 2.5 uM after 24 hrs by propidium iodide assay	2013	Bioorganic & medicinal chemistry letters, Mar-01, Volume: 23, Issue:5	Basic N-interlinked imipramines show apoptotic activity against malignant cells including Burkitt's lymphoma.
AID87880	Inhibitory activity against brain adenylate cyclase Histamine H2 receptor	1999	Journal of medicinal chemistry, Aug-12, Volume: 42, Issue:16	Development of predictive retention-activity relationship models of tricyclic antidepressants by micellar liquid chromatography.
AID444050	Fraction unbound in human plasma	2010	Journal of medicinal chemistry, Feb-11, Volume: 53, Issue:3	Physicochemical space for optimum oral bioavailability: contribution of human intestinal absorption and first-pass elimination.
AID29925	Volume of distribution in man (IV dose)	2002	Journal of medicinal chemistry, Jun-20, Volume: 45, Issue:13	Prediction of volume of distribution values in humans for neutral and basic drugs using physicochemical measurements and plasma protein binding data.
AID130715	In vivo inhibition of uptake of nor epinephrine in mouse heart; value ranges from 0.5-3.5	1985	Journal of medicinal chemistry, Jun, Volume: 28, Issue:6	Synthesis and antidepressant profiles of phenyl-substituted 2-amino- and 2-[(alkoxycarbonyl)amino]-1,4,5,6-tetrahydropyrimidines.
AID729821	Reduction in cell viability of human MUTU-I cells after 24 hrs by Alamar blue viability assay	2013	Bioorganic & medicinal chemistry letters, Mar-01, Volume: 23, Issue:5	Basic N-interlinked imipramines show apoptotic activity against malignant cells including Burkitt's lymphoma.
AID386625	Inhibition of 4-(4-(dimethylamino)styryl)-N-methylpyridinium uptake at human OCT1 expressed in HEK293 cells by confocal microscopy	2008	Journal of medicinal chemistry, Oct-09, Volume: 51, Issue:19	Structural requirements for drug inhibition of the liver specific human organic cation transport protein 1.
AID289408	Inhibition of [3H]serotonin uptake in human SERT K490T mutant transfected HEK293 cells	2007	Science (New York, N.Y.), Sep-07, Volume: 317, Issue:5843	LeuT-desipramine structure reveals how antidepressants block neurotransmitter reuptake.
AID26300	log P values determined at pH 7.4	1999	Journal of medicinal chemistry, Aug-12, Volume: 42, Issue:16	Development of predictive retention-activity relationship models of tricyclic antidepressants by micellar liquid chromatography.
AID357471	Inhibition of [3H]NE uptake at human wild type NET expressed in african green monkey COS1 cells after 48 hrs	2007	The Journal of biological chemistry, Jun-15, Volume: 282, Issue:24	chi-Conotoxin and tricyclic antidepressant interactions at the norepinephrine transporter define a new transporter model.
AID183727	Inhibitory activity of compound against ability of NE to enhance the inhibition produced by GABA after 1 i.p. injection of 10 mg/kg administered (acute treatment)	1988	Journal of medicinal chemistry, Jun, Volume: 31, Issue:6	2,4-Dihydro-3H-1,2,4-triazole-3-thiones as potential antidepressant agents.
AID1079939	Cirrhosis, proven histopathologically. Value is number of references indexed. [column 'CIRRH' in source]
AID1079947	Comments (NB not yet translated). [column 'COMMENTAIRES' in source]
AID1079948	Times to onset, minimal and maximal, observed in the indexed observations. [column 'DELAI' in source]
AID357486	Inhibition of [3H]NE uptake at human NET E304A mutant expressed in african green monkey COS1 cells after 48 hrs	2007	The Journal of biological chemistry, Jun-15, Volume: 282, Issue:24	chi-Conotoxin and tricyclic antidepressant interactions at the norepinephrine transporter define a new transporter model.
AID129282	Antidepressant activity was measured by the inhibition of tetrabenazine (TBZ) ptosis in mice after po administration	1981	Journal of medicinal chemistry, Jan, Volume: 24, Issue:1	Novel tetracyclic spiropiperidines. 1. 3-Aryl-1,3-dihydrospiro[benzo[c]thiophene-1,4'-piperidines] as potential antidepressants.
AID729819	Reduction in cell viability of human HeLa cells after 24 hrs by Alamar blue viability assay	2013	Bioorganic & medicinal chemistry letters, Mar-01, Volume: 23, Issue:5	Basic N-interlinked imipramines show apoptotic activity against malignant cells including Burkitt's lymphoma.
AID357497	Inhibition of [3H]NE uptake at human NET D546G mutant expressed in african green monkey COS1 cells after 48 hrs	2007	The Journal of biological chemistry, Jun-15, Volume: 282, Issue:24	chi-Conotoxin and tricyclic antidepressant interactions at the norepinephrine transporter define a new transporter model.
AID357472	Inhibition of [3H]NE uptake at human NET E122A mutant expressed in african green monkey COS1 cells after 48 hrs	2007	The Journal of biological chemistry, Jun-15, Volume: 282, Issue:24	chi-Conotoxin and tricyclic antidepressant interactions at the norepinephrine transporter define a new transporter model.
AID48901	Evaluated for its relative defibrillating activity in male cats 10 min after injection at concentration 2 mg/Kg	2001	Bioorganic & medicinal chemistry letters, Nov-19, Volume: 11, Issue:22	A new class of antiarrhythmic-defibrillatory agents.
AID729814	Induction of apoptosis in human MUTU-I cells assessed as decrease in cells at G2/M phase measured at 2.5 uM after 24 hrs by propidium iodide assay	2013	Bioorganic & medicinal chemistry letters, Mar-01, Volume: 23, Issue:5	Basic N-interlinked imipramines show apoptotic activity against malignant cells including Burkitt's lymphoma.
AID625283	Drug Induced Liver Injury Prediction System (DILIps) training set; hepatic side effect (HepSE) score for elevated liver function tests	2011	PLoS computational biology, Dec, Volume: 7, Issue:12	Translating clinical findings into knowledge in drug safety evaluation--drug induced liver injury prediction system (DILIps).
AID1135986	Acute toxicity in iv dosed NMRI albino mouse assessed as lethality up to 24 hrs	1978	Journal of medicinal chemistry, Jan, Volume: 21, Issue:1	Antidepressant agents. 9. 3,3-Diphenylcyclobutylamines, a new class of central stimulants.
AID1476986	Effective permeability of compound at 200 uM after 18 hrs by PAMPA-BBB assay	2017	Journal of medicinal chemistry, 11-22, Volume: 60, Issue:22	Improvement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2-Aminopyridine-Based Scaffolds with a Fluorobenzene Linker.
AID205267	Inhibition of binding of Batrachotoxinin [3H]BTX-B to high affinity sites on voltage dependent sodium channels in a vesicular preparation from guinea pig cerebral cortex	1985	Journal of medicinal chemistry, Mar, Volume: 28, Issue:3	[3H]Batrachotoxinin A 20 alpha-benzoate binding to voltage-sensitive sodium channels: a rapid and quantitative assay for local anesthetic activity in a variety of drugs.
AID130700	In vivo inhibition of accumulation of [14C]5-HT (5-HT) in mouse brain slices after intraperitoneal administration	1981	Journal of medicinal chemistry, Dec, Volume: 24, Issue:12	Synthesis of pyridylallylamines related to zimelidine and their inhibition of neuronal monoamine uptake.
AID330661	Effect on life span of Caenorhabditis elegans at 200 uM	2007	Nature, Nov-22, Volume: 450, Issue:7169	An antidepressant that extends lifespan in adult Caenorhabditis elegans.
AID455986	Permeability across human Caco-2 cells	2009	Bioorganic & medicinal chemistry, Oct-01, Volume: 17, Issue:19	Computational modeling of novel inhibitors targeting the Akt pleckstrin homology domain.
AID237685	Lipophilicity determined as logarithm of the partition coefficient in the alkane/water system	2005	Journal of medicinal chemistry, May-05, Volume: 48, Issue:9	Calculating virtual log P in the alkane/water system (log P(N)(alk)) and its derived parameters deltalog P(N)(oct-alk) and log D(pH)(alk).
AID540212	Mean residence time in human after iv administration	2008	Drug metabolism and disposition: the biological fate of chemicals, Jul, Volume: 36, Issue:7	Trend analysis of a database of intravenous pharmacokinetic parameters in humans for 670 drug compounds.
AID1079933	Acute liver toxicity defined via clinical observations and clear clinical-chemistry results: serum ALT or AST activity > 6 N or serum alkaline phosphatases activity > 1.7 N. This category includes cytolytic, choleostatic and mixed liver toxicity. Value is
AID147591	Compound was tested for its inhibitory activity against Noradrenaline receptor	1999	Journal of medicinal chemistry, Aug-12, Volume: 42, Issue:16	Development of predictive retention-activity relationship models of tricyclic antidepressants by micellar liquid chromatography.
AID181517	Ability to inhibit the uptake of norepinephrine (NE) by crude synaptosomes from rat whole brain	1980	Journal of medicinal chemistry, Aug, Volume: 23, Issue:8	Synthesis and anxiolytic activity of a series of pyrazino[1,2-a][1,4]benzodiazepine derivatives.
AID1476985	Effective permeability of compound at 200 uM after 17 hrs by PAMPA-BBB assay	2017	Journal of medicinal chemistry, 11-22, Volume: 60, Issue:22	Improvement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2-Aminopyridine-Based Scaffolds with a Fluorobenzene Linker.
AID28233	Fraction ionized (pH 7.4)	2002	Journal of medicinal chemistry, Jun-20, Volume: 45, Issue:13	Prediction of volume of distribution values in humans for neutral and basic drugs using physicochemical measurements and plasma protein binding data.
AID26396	Partition coefficient (logD7.4)	1981	Journal of medicinal chemistry, Mar, Volume: 24, Issue:3	Octanol-physiological buffer distribution coefficients of lipophilic amines by reversed-phase high-performance liquid chromatography and their correlation with biological activity.
AID288194	Intrinsic artificial membrane permeability coefficient, log P0 of the compound	2007	Bioorganic & medicinal chemistry, Jun-01, Volume: 15, Issue:11	QSAR study on permeability of hydrophobic compounds with artificial membranes.
AID751705	Displacement of [125I]RTI55 from human recombinant norepinephrine transporter expressed in MDCK cells at 10 uM after 3 hrs relative to control	2013	Bioorganic & medicinal chemistry letters, Mar-15, Volume: 23, Issue:6	Cinnamides as selective small-molecule inhibitors of a cellular model of breast cancer stem cells.
AID1210069	Inhibition of human recombinant CYP2J2 assessed as reduction in astemizole O-demethylation by LC-MS/MS method	2013	Drug metabolism and disposition: the biological fate of chemicals, Jan, Volume: 41, Issue:1	Discovery and characterization of novel, potent, and selective cytochrome P450 2J2 inhibitors.
AID378466	Displacement of [125I]RTI-55 from human NET expressed in MDCK cell membrane	2006	Journal of natural products, Sep, Volume: 69, Issue:9	Antidepressant principles of the roots of Polygala tenuifolia.
AID181678	Inhibition of the reuptake of dopamine in rat corpora striata.	1989	Journal of medicinal chemistry, Aug, Volume: 32, Issue:8	9-Amino-1,2,3,4-tetrahydroacridin-1-ols: synthesis and evaluation as potential Alzheimer's disease therapeutics.
AID288187	Permeability coefficient through artificial membrane in presence of stirred water layer at 250 rpm stirring speed	2007	Bioorganic & medicinal chemistry, Jun-01, Volume: 15, Issue:11	QSAR study on permeability of hydrophobic compounds with artificial membranes.
AID1220558	Fraction unbound in Beagle dog brain homogenates at 1 uM after 6 hrs by equilibrium dialysis method	2011	Drug metabolism and disposition: the biological fate of chemicals, Jul, Volume: 39, Issue:7	Species independence in brain tissue binding using brain homogenates.
AID29359	Ionization constant (pKa)	2000	Journal of medicinal chemistry, Jun-29, Volume: 43, Issue:13	QSAR model for drug human oral bioavailability.
AID1079944	Benign tumor, proven histopathologically. Value is number of references indexed. [column 'T.BEN' in source]
AID681171	TP_TRANSPORTER: inhibition of TEA uptake in Xenopus laevis oocytes	1997	DNA and cell biology, Jul, Volume: 16, Issue:7	Cloning and characterization of two human polyspecific organic cation transporters.
AID624610	Specific activity of expressed human recombinant UGT1A7	2000	Annual review of pharmacology and toxicology, , Volume: 40	Human UDP-glucuronosyltransferases: metabolism, expression, and disease.
AID339392	Displacement of [3H]nisoxetine from human norepinephrine transporter expressed in MDCK-Net6 cells	2008	Journal of medicinal chemistry, Jul-10, Volume: 51, Issue:13	Structure-activity relationships of the cycloalkanol ethylamine scaffold: discovery of selective norepinephrine reuptake inhibitors.
AID515780	Intrinsic solubility of the compound in water	2010	Bioorganic & medicinal chemistry, Oct-01, Volume: 18, Issue:19	QSAR-based solubility model for drug-like compounds.
AID729820	Reduction in cell viability of human DG75 cells after 24 hrs by Alamar blue viability assay	2013	Bioorganic & medicinal chemistry letters, Mar-01, Volume: 23, Issue:5	Basic N-interlinked imipramines show apoptotic activity against malignant cells including Burkitt's lymphoma.
AID729812	Induction of apoptosis in human HeLa cells assessed as decrease in cells at G2/M phase measured at 2.5 uM after 24 hrs by propidium iodide assay	2013	Bioorganic & medicinal chemistry letters, Mar-01, Volume: 23, Issue:5	Basic N-interlinked imipramines show apoptotic activity against malignant cells including Burkitt's lymphoma.
AID357480	Inhibition of [3H]NE uptake at human NET G193S mutant expressed in african green monkey COS1 cells after 48 hrs	2007	The Journal of biological chemistry, Jun-15, Volume: 282, Issue:24	chi-Conotoxin and tricyclic antidepressant interactions at the norepinephrine transporter define a new transporter model.
AID624608	Specific activity of expressed human recombinant UGT1A4	2000	Annual review of pharmacology and toxicology, , Volume: 40	Human UDP-glucuronosyltransferases: metabolism, expression, and disease.
AID159537	Tested for in vitro reuptake inhibition of [3H]-5-hydroxy tryptamine in pig frontal synaptosomes.	1987	Journal of medicinal chemistry, Jan, Volume: 30, Issue:1	3-[(2-ethoxyphenoxy)methyl]piperidine derivatives. Synthesis and antidepressant activity.
AID360444	Displacement of [3H]RTI82 from DAT in rat striatal membrane	2007	The Journal of biological chemistry, Mar-23, Volume: 282, Issue:12	Localization of cocaine analog [125I]RTI 82 irreversible binding to transmembrane domain 6 of the dopamine transporter.
AID1212341	Cytotoxicity against human Fa2N-4 cells by lactate dehydrogenase assay	2013	Drug metabolism and disposition: the biological fate of chemicals, Apr, Volume: 41, Issue:4	Lysosomal sequestration (trapping) of lipophilic amine (cationic amphiphilic) drugs in immortalized human hepatocytes (Fa2N-4 cells).
AID637605	Permeability of the compound by PAMPA	2012	European journal of medicinal chemistry, Feb, Volume: 48	A small chemical library of 2-aminoimidazole derivatives as BACE-1 inhibitors: Structure-based design, synthesis, and biological evaluation.
AID189474	Apparent partition coefficient was measured as histamine releasing activity in rat mast cells.	1981	Journal of medicinal chemistry, Mar, Volume: 24, Issue:3	Octanol-physiological buffer distribution coefficients of lipophilic amines by reversed-phase high-performance liquid chromatography and their correlation with biological activity.
AID8002	Observed volume of distribution	2004	Journal of medicinal chemistry, Feb-26, Volume: 47, Issue:5	Prediction of human volume of distribution values for neutral and basic drugs. 2. Extended data set and leave-class-out statistics.
AID349880	Permeability across porcine brain lipid coated polyvinylidene fluoride membrane by PAMPA	2009	Journal of medicinal chemistry, May-14, Volume: 52, Issue:9	Tacripyrines, the first tacrine-dihydropyridine hybrids, as multitarget-directed ligands for the treatment of Alzheimer's disease.
AID1357286	Inhibition of mmLDL-stimulated acid sphingomyelinase in human PBMC lysates assessed as enzyme residual activity at 25 uM using 3H-sphingomyelin as substrate preincubated for 30 mins followed by mmLDL stimulation measured after 2 hrs by HPLC method	2018	European journal of medicinal chemistry, Jun-10, Volume: 153	NB 06: From a simple lysosomotropic aSMase inhibitor to tools for elucidating the role of lysosomes in signaling apoptosis and LPS-induced inflammation.
AID29337	Ionisation constant (pKa)	2002	Journal of medicinal chemistry, Jun-20, Volume: 45, Issue:13	Prediction of volume of distribution values in humans for neutral and basic drugs using physicochemical measurements and plasma protein binding data.
AID109922	Pentylenetetrazole antagonistic activity on peroral administration in mice; Value ranges from (24.5-41.4)	1987	Journal of medicinal chemistry, Jan, Volume: 30, Issue:1	3-[(2-ethoxyphenoxy)methyl]piperidine derivatives. Synthesis and antidepressant activity.
AID357484	Inhibition of [3H]NE uptake at human NET Q234R mutant expressed in african green monkey COS1 cells after 48 hrs	2007	The Journal of biological chemistry, Jun-15, Volume: 282, Issue:24	chi-Conotoxin and tricyclic antidepressant interactions at the norepinephrine transporter define a new transporter model.
AID26362	Ionization constant (pKa)	2004	Journal of medicinal chemistry, Feb-26, Volume: 47, Issue:5	Prediction of human volume of distribution values for neutral and basic drugs. 2. Extended data set and leave-class-out statistics.
AID481442	Transcellular permeability at pH 6.5 calculated from in vitro P app values in Caco-2 and/or MDCK cells	2010	Journal of medicinal chemistry, May-13, Volume: 53, Issue:9	How well can the Caco-2/Madin-Darby canine kidney models predict effective human jejunal permeability?
AID357478	Inhibition of [3H]NE uptake at human NET K189H mutant expressed in african green monkey COS1 cells after 48 hrs	2007	The Journal of biological chemistry, Jun-15, Volume: 282, Issue:24	chi-Conotoxin and tricyclic antidepressant interactions at the norepinephrine transporter define a new transporter model.
AID444054	Oral bioavailability in human	2010	Journal of medicinal chemistry, Feb-11, Volume: 53, Issue:3	Physicochemical space for optimum oral bioavailability: contribution of human intestinal absorption and first-pass elimination.
AID223128	Ability to kill 50% of the animals (administered orally), after sublethal dose of yohimbine (25 mg/Kg) when given subcutaneously.	1987	Journal of medicinal chemistry, Feb, Volume: 30, Issue:2	1-Aryl-2-(aminomethyl)cyclopropanecarboxylic acid derivatives. A new series of potential antidepressants.
AID446936	Inhibition of norepinephrine reuptake at human NET expressed in MDCK-Net6 cells	2009	Bioorganic & medicinal chemistry letters, Sep-01, Volume: 19, Issue:17	Discovery of a new series of monoamine reuptake inhibitors, the 1-amino-3-(1H-indol-1-yl)-3-phenylpropan-2-ols.
AID619831	Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells	2011	Journal of medicinal chemistry, Oct-13, Volume: 54, Issue:19	Discovery of novel selective norepinephrine inhibitors: 1-(2-morpholin-2-ylethyl)-3-aryl-1,3-dihydro-2,1,3-benzothiadiazole 2,2-dioxides (WYE-114152).
AID1377752	Effective permeability of the compound at 25 ug/ml by PAMPA assay	2017	European journal of medicinal chemistry, Sep-29, Volume: 138	Leucine rich repeat kinase 2 (LRRK2) inhibitors based on indolinone scaffold: Potential pro-neurogenic agents.
AID357473	Inhibition of [3H]NE uptake at human NET L169T mutant expressed in african green monkey COS1 cells after 48 hrs	2007	The Journal of biological chemistry, Jun-15, Volume: 282, Issue:24	chi-Conotoxin and tricyclic antidepressant interactions at the norepinephrine transporter define a new transporter model.
AID1220556	Fraction unbound in CD-1 mouse brain homogenates at 1 uM after 6 hrs by equilibrium dialysis method	2011	Drug metabolism and disposition: the biological fate of chemicals, Jul, Volume: 39, Issue:7	Species independence in brain tissue binding using brain homogenates.
AID172542	In vivo noradrenergic responsiveness in the rat pineal gland at 10 mg/kg (ip) (chronic treatment)	1990	Journal of medicinal chemistry, Oct, Volume: 33, Issue:10	2-Phenyl-2-(1-hydroxycycloalkyl)ethylamine derivatives: synthesis and antidepressant activity.
AID540210	Clearance in human after iv administration	2008	Drug metabolism and disposition: the biological fate of chemicals, Jul, Volume: 36, Issue:7	Trend analysis of a database of intravenous pharmacokinetic parameters in humans for 670 drug compounds.
AID1207635	Inhibition of L-type calcium channel measured using whole-cell patch clamp in guinea pig ventricular myocytes	2012	Journal of applied toxicology : JAT, Oct, Volume: 32, Issue:10	Predictive model for L-type channel inhibition: multichannel block in QT prolongation risk assessment.
AID1637714	Permeability of the compound at 100 ug/ml measured after 10 hrs by PAMPA-BBB assay	2016	Bioorganic & medicinal chemistry, 10-01, Volume: 24, Issue:19	Synthesis and evaluation of 8-hydroxyquinolin derivatives substituted with (benzo[d][1,2]selenazol-3(2H)-one) as effective inhibitor of metal-induced Aβ aggregation and antioxidant.
AID625279	Drug Induced Liver Injury Prediction System (DILIps) training set; hepatic side effect (HepSE) score for bilirubinemia	2011	PLoS computational biology, Dec, Volume: 7, Issue:12	Translating clinical findings into knowledge in drug safety evaluation--drug induced liver injury prediction system (DILIps).
AID26296	Partition coefficient (logD7.4)	1981	Journal of medicinal chemistry, Mar, Volume: 24, Issue:3	Octanol-physiological buffer distribution coefficients of lipophilic amines by reversed-phase high-performance liquid chromatography and their correlation with biological activity.
AID238667	Inhibitory constant against reuptake of [3H]5-HT at serotonin transporter of rat midbrain cortex	2005	Bioorganic & medicinal chemistry letters, May-16, Volume: 15, Issue:10	Discovery of novel conformationally constrained tropane-based biaryl and arylacetylene ligands as potent and selective norepinephrine transporter inhibitors and potential antidepressants.
AID1135985	Mydriatic effect in iv dosed NMRI albino mouse assessed as concentration required to increase pupil diameter by 200%	1978	Journal of medicinal chemistry, Jan, Volume: 21, Issue:1	Antidepressant agents. 9. 3,3-Diphenylcyclobutylamines, a new class of central stimulants.
AID357488	Inhibition of [3H]NE uptake at human NET D378A mutant expressed in african green monkey COS1 cells after 48 hrs	2007	The Journal of biological chemistry, Jun-15, Volume: 282, Issue:24	chi-Conotoxin and tricyclic antidepressant interactions at the norepinephrine transporter define a new transporter model.
AID339421	Antidepressant activity in mouse assessed as decrease in immobility time at 16 mg/kg, ip	2008	Journal of medicinal chemistry, Jul-10, Volume: 51, Issue:13	Structure-activity relationships of the cycloalkanol ethylamine scaffold: discovery of selective norepinephrine reuptake inhibitors.
AID1377751	Effective permeability of the compound after 2.5 hrs at 25 degC by PAMPA assay	2017	European journal of medicinal chemistry, Sep-29, Volume: 138	Leucine rich repeat kinase 2 (LRRK2) inhibitors based on indolinone scaffold: Potential pro-neurogenic agents.
AID339422	Antinociceptive activity in CD1 mouse assessed as reduction in p-phenylquinone-induced abdominal constricitions at 10 mg/kg, sc after 60 mins relative to control	2008	Journal of medicinal chemistry, Jul-10, Volume: 51, Issue:13	Structure-activity relationships of the cycloalkanol ethylamine scaffold: discovery of selective norepinephrine reuptake inhibitors.
AID1063770	Displacement of [3H]Nisoxetine from norepinephrine transporter (unknown origin)	2014	Bioorganic & medicinal chemistry letters, Jan-15, Volume: 24, Issue:2	The synthesis and comparative receptor binding affinities of novel, isomeric pyridoindolobenzazepine scaffolds.
AID91721	Inhibition of binding of [3H]imipramine to imipramine receptor in rat brain	1990	Journal of medicinal chemistry, Oct, Volume: 33, Issue:10	2-Phenyl-2-(1-hydroxycycloalkyl)ethylamine derivatives: synthesis and antidepressant activity.
AID288184	Permeability coefficient through artificial membrane in presence of unstirred water layer by PAMPA	2007	Bioorganic & medicinal chemistry, Jun-01, Volume: 15, Issue:11	QSAR study on permeability of hydrophobic compounds with artificial membranes.
AID1900247	Permeability of the compound at pH 7.4 PBS/EtOH buffer (70:30) by PAMPA-BBB assay	2022	Journal of medicinal chemistry, 01-27, Volume: 65, Issue:2	TDP-43 Modulation by Tau-Tubulin Kinase 1 Inhibitors: A New Avenue for Future Amyotrophic Lateral Sclerosis Therapy.
AID110190	Ability to antagonise tetrabenazine (TBZ)-induced depression measured in mice for ptosis by subcutaneous administration	1987	Journal of medicinal chemistry, Aug, Volume: 30, Issue:8	Pyrroloisoquinoline antidepressants. 2. In-depth exploration of structure-activity relationships.
AID196062	Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes	1987	Journal of medicinal chemistry, Aug, Volume: 30, Issue:8	Pyrroloisoquinoline antidepressants. 2. In-depth exploration of structure-activity relationships.
AID1357285	Dissociation constant, pKa of the compound	2018	European journal of medicinal chemistry, Jun-10, Volume: 153	NB 06: From a simple lysosomotropic aSMase inhibitor to tools for elucidating the role of lysosomes in signaling apoptosis and LPS-induced inflammation.
AID185584	Percent inhibitory activity caused by norepinephrine after ip injection of 10 mg/kg administered once a day for 21 days (chronic treatment)	1988	Journal of medicinal chemistry, Jun, Volume: 31, Issue:6	2,4-Dihydro-3H-1,2,4-triazole-3-thiones as potential antidepressant agents.
AID1079945	Animal toxicity known. [column 'TOXIC' in source]
AID781329	pKa (acid-base dissociation constant) as determined by other workers	2014	Pharmaceutical research, Apr, Volume: 31, Issue:4	Comparison of the accuracy of experimental and predicted pKa values of basic and acidic compounds.
AID1473741	Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and GSH measured after 20 mins by membrane vesicle transport assay	2013	Toxicological sciences : an official journal of the Society of Toxicology, Nov, Volume: 136, Issue:1	A multifactorial approach to hepatobiliary transporter assessment enables improved therapeutic compound development.
AID116717	Acute cytotoxicity was evaluated as LD50 in mice (ip)	1988	Journal of medicinal chemistry, Jun, Volume: 31, Issue:6	2,4-Dihydro-3H-1,2,4-triazole-3-thiones as potential antidepressant agents.
AID351887	Inhibition of [3H]5HT uptake at human SERT expressed in HEK293 cells	2007	Antimicrobial agents and chemotherapy, Nov, Volume: 51, Issue:11	Design, synthesis, and evaluation of 10-N-substituted acridones as novel chemosensitizers in Plasmodium falciparum.
AID1230204	Permeability of the compound by PAMPA-BBB assay	2015	Journal of natural products, Jun-26, Volume: 78, Issue:6	In Vitro Inhibitory Effects of 8-O-Demethylmaritidine and Undulatine on Acetylcholinesterase and Their Predicted Penetration across the Blood-Brain Barrier.
AID696005	Permeability of the compound after 4 hrs by PAMPA assay	2012	European journal of medicinal chemistry, Dec, Volume: 58	Microwave-assisted synthesis of hydroxyphenyl nitrones with protective action against oxidative stress.
AID22432	Volume of distribution in the plasma fluid was determined	1999	Journal of medicinal chemistry, Aug-12, Volume: 42, Issue:16	Development of predictive retention-activity relationship models of tricyclic antidepressants by micellar liquid chromatography.
AID1091958	Hydrophobicity, log P of the compound in octanol-water by shaking-flask method	2011	Journal of agricultural and food chemistry, Apr-13, Volume: 59, Issue:7	Importance of physicochemical properties for the design of new pesticides.
AID550800	Ratio of drug level in whole brain to plasma of mouse at 30 mg/kg, po after 120 mins	2011	Bioorganic & medicinal chemistry, Jan-01, Volume: 19, Issue:1	Synthesis and pharmacological evaluation of 4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalenyl amines as triple reuptake inhibitors.
AID625291	Drug Induced Liver Injury Prediction System (DILIps) training set; hepatic side effect (HepSE) score for liver function tests abnormal	2011	PLoS computational biology, Dec, Volume: 7, Issue:12	Translating clinical findings into knowledge in drug safety evaluation--drug induced liver injury prediction system (DILIps).
AID1167550	Permeability of the compound in 70:30 PBS:EtOH by PAMPA-BBB assay	2014	European journal of medicinal chemistry, Nov-24, Volume: 87	Discovery of indanone derivatives as multi-target-directed ligands against Alzheimer's disease.
AID625286	Drug Induced Liver Injury Prediction System (DILIps) training set; hepatic side effect (HepSE) score for hepatitis	2011	PLoS computational biology, Dec, Volume: 7, Issue:12	Translating clinical findings into knowledge in drug safety evaluation--drug induced liver injury prediction system (DILIps).
AID625284	Drug Induced Liver Injury Prediction System (DILIps) training set; hepatic side effect (HepSE) score for hepatic failure	2011	PLoS computational biology, Dec, Volume: 7, Issue:12	Translating clinical findings into knowledge in drug safety evaluation--drug induced liver injury prediction system (DILIps).
AID64527	Ki uptake/Ki binding ratio was determined	1999	Journal of medicinal chemistry, Jul-29, Volume: 42, Issue:15	Pharmacotherapies for treatment of cocaine abuse: preclinical aspects.
AID357496	Inhibition of [3H]NE uptake at human NET L543P mutant expressed in african green monkey COS1 cells after 48 hrs	2007	The Journal of biological chemistry, Jun-15, Volume: 282, Issue:24	chi-Conotoxin and tricyclic antidepressant interactions at the norepinephrine transporter define a new transporter model.
AID444051	Total clearance in human	2010	Journal of medicinal chemistry, Feb-11, Volume: 53, Issue:3	Physicochemical space for optimum oral bioavailability: contribution of human intestinal absorption and first-pass elimination.
AID327170	Binding affinity to human serum albumin by PAMPA method	2008	Journal of medicinal chemistry, Apr-10, Volume: 51, Issue:7	New approach to measure protein binding based on a parallel artificial membrane assay and human serum albumin.
AID1626222	Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells at 10 uM measured after 30 mins	2016	Journal of medicinal chemistry, 07-14, Volume: 59, Issue:13	Development of Novel Alkoxyisoxazoles as Sigma-1 Receptor Antagonists with Antinociceptive Efficacy.
AID444057	Fraction escaping hepatic elimination in human	2010	Journal of medicinal chemistry, Feb-11, Volume: 53, Issue:3	Physicochemical space for optimum oral bioavailability: contribution of human intestinal absorption and first-pass elimination.
AID481439	Absolute bioavailability in human	2010	Journal of medicinal chemistry, May-13, Volume: 53, Issue:9	How well can the Caco-2/Madin-Darby canine kidney models predict effective human jejunal permeability?
AID7783	Unbound fraction (plasma)	2004	Journal of medicinal chemistry, Feb-26, Volume: 47, Issue:5	Prediction of human volume of distribution values for neutral and basic drugs. 2. Extended data set and leave-class-out statistics.
AID1623078	Effective permeability of the compound at 100 ug/ml after 10 hrs by BBB-PAMPA method	2019	European journal of medicinal chemistry, Feb-01, Volume: 163	Synthesis and evaluation of clioquinol-rolipram/roflumilast hybrids as multitarget-directed ligands for the treatment of Alzheimer's disease.
AID357490	Inhibition of [3H]NE uptake at human NET A384P mutant expressed in african green monkey COS1 cells after 48 hrs	2007	The Journal of biological chemistry, Jun-15, Volume: 282, Issue:24	chi-Conotoxin and tricyclic antidepressant interactions at the norepinephrine transporter define a new transporter model.
AID427196	Membrane permeability by PAMPA-BBB assay	2009	Journal of medicinal chemistry, Sep-10, Volume: 52, Issue:17	Pyrano[3,2-c]quinoline-6-chlorotacrine hybrids as a novel family of acetylcholinesterase- and beta-amyloid-directed anti-Alzheimer compounds.
AID224550	Percent increase of the diameter of the test pupil (% mydriasis) in comparison with that of the control pupil.	1987	Journal of medicinal chemistry, Feb, Volume: 30, Issue:2	1-Aryl-2-(aminomethyl)cyclopropanecarboxylic acid derivatives. A new series of potential antidepressants.
AID537545	Displacement of [3H]N-R-methylhistamine from human H3 receptor isolated from C6 cells	2010	Journal of medicinal chemistry, Nov-11, Volume: 53, Issue:21	Diaryldiamines with dual inhibition of the histamine H(3) receptor and the norepinephrine transporter and the efficacy of 4-(3-(methylamino)-1-phenylpropyl)-6-(2-(pyrrolidin-1-yl)ethoxy)naphthalen-1-ol in pain.
AID751640	Displacement of [125I]RTI55 from human recombinant norepinephrine transporter expressed in MDCK cells after 3 hrs	2013	Bioorganic & medicinal chemistry letters, Mar-15, Volume: 23, Issue:6	Cinnamides as selective small-molecule inhibitors of a cellular model of breast cancer stem cells.
AID625282	Drug Induced Liver Injury Prediction System (DILIps) training set; hepatic side effect (HepSE) score for cirrhosis	2011	PLoS computational biology, Dec, Volume: 7, Issue:12	Translating clinical findings into knowledge in drug safety evaluation--drug induced liver injury prediction system (DILIps).
AID625289	Drug Induced Liver Injury Prediction System (DILIps) training set; hepatic side effect (HepSE) score for liver disease	2011	PLoS computational biology, Dec, Volume: 7, Issue:12	Translating clinical findings into knowledge in drug safety evaluation--drug induced liver injury prediction system (DILIps).
AID65349	Ability to inhibit reuptake of dopamine ([3H]DA) at dopamine transporter of rat striatum	2003	Bioorganic & medicinal chemistry letters, Oct-20, Volume: 13, Issue:20	Synthesis and pharmacological evaluation of (Z)-9-(heteroarylmethylene)-7-azatricyclo[4.3.1.0(3,7)]decanes: thiophene analogues as potent norepinephrine transporter inhibitors.
AID357492	Inhibition of [3H]NE uptake at human NET K463N mutant expressed in african green monkey COS1 cells after 48 hrs	2007	The Journal of biological chemistry, Jun-15, Volume: 282, Issue:24	chi-Conotoxin and tricyclic antidepressant interactions at the norepinephrine transporter define a new transporter model.
AID357493	Inhibition of [3H]NE uptake at human NET L469A mutant expressed in african green monkey COS1 cells after 48 hrs	2007	The Journal of biological chemistry, Jun-15, Volume: 282, Issue:24	chi-Conotoxin and tricyclic antidepressant interactions at the norepinephrine transporter define a new transporter model.
AID180130	Inhibition of uptake of Dopamine in rat brain slices	1985	Journal of medicinal chemistry, Jun, Volume: 28, Issue:6	Synthesis and antidepressant profiles of phenyl-substituted 2-amino- and 2-[(alkoxycarbonyl)amino]-1,4,5,6-tetrahydropyrimidines.
AID361986	Lipophilicity, log D of compound at pH 7.4 by shake flask method	2008	Journal of medicinal chemistry, Aug-28, Volume: 51, Issue:16	Determination of log D via automated microfluidic liquid-liquid extraction.
AID625277	FDA Liver Toxicity Knowledge Base Benchmark Dataset (LTKB-BD) drugs of less concern for DILI	2011	Drug discovery today, Aug, Volume: 16, Issue:15-16	FDA-approved drug labeling for the study of drug-induced liver injury.
AID469403	Permeability across PAMPA membrane	2009	Journal of medicinal chemistry, Nov-26, Volume: 52, Issue:22	Neuroprotective and cholinergic properties of multifunctional glutamic acid derivatives for the treatment of Alzheimer's disease.
AID357476	Inhibition of [3H]NE uptake at human NET G177N mutant expressed in african green monkey COS1 cells after 48 hrs	2007	The Journal of biological chemistry, Jun-15, Volume: 282, Issue:24	chi-Conotoxin and tricyclic antidepressant interactions at the norepinephrine transporter define a new transporter model.
AID1220557	Fraction unbound in Hartley guinea pig brain homogenates at 1 uM after 6 hrs by equilibrium dialysis method	2011	Drug metabolism and disposition: the biological fate of chemicals, Jul, Volume: 39, Issue:7	Species independence in brain tissue binding using brain homogenates.
AID1173449	Effective permeability of the compound by PAMPA assay	2014	Bioorganic & medicinal chemistry letters, Dec-01, Volume: 24, Issue:23	Synthesis and antiprotozoal activity of oligomethylene- and p-phenylene-bis(methylene)-linked bis(+)-huprines.
AID516915	Increase of normetanephrine level in NMRI mouse cortex at 10 mg/kg, ip after 1 hr microwave irradiation	2010	Journal of medicinal chemistry, Oct-14, Volume: 53, Issue:19	Rigid analogues of the α2-adrenergic blocker atipamezole: small changes, big consequences.
AID29812	Oral bioavailability in human	2000	Journal of medicinal chemistry, Jun-29, Volume: 43, Issue:13	QSAR model for drug human oral bioavailability.
AID576612	Inhibition of human ERG	2011	European journal of medicinal chemistry, Feb, Volume: 46, Issue:2	Predicting hERG activities of compounds from their 3D structures: development and evaluation of a global descriptors based QSAR model.
AID682275	TP_TRANSPORTER: inhibition of Carnitine uptake (Carnitine: 0.025 uM, Desipramine: 500 uM) in OCTN2-expressing HRPE cells	1999	The Journal of pharmacology and experimental therapeutics, Sep, Volume: 290, Issue:3	Functional characteristics and tissue distribution pattern of organic cation transporter 2 (OCTN2), an organic cation/carnitine transporter.
AID238634	Inhibitory constant against reuptake of [3H]NE at norepinephrine transporter of rat parietal-occipital cortex	2005	Bioorganic & medicinal chemistry letters, May-16, Volume: 15, Issue:10	Discovery of novel conformationally constrained tropane-based biaryl and arylacetylene ligands as potent and selective norepinephrine transporter inhibitors and potential antidepressants.
AID284828	Binding affinity at NET	2007	Bioorganic & medicinal chemistry, Jan-15, Volume: 15, Issue:2	Synthesis of 11C-labelled (R)-OHDMI and CFMME and their evaluation as candidate radioligands for imaging central norepinephrine transporters with PET.
AID28921	Partition coefficient (logP) (hexadecane)	2001	Journal of medicinal chemistry, Mar-15, Volume: 44, Issue:6	High-throughput permeability pH profile and high-throughput alkane/water log P with artificial membranes.
AID28235	Unbound fraction (plasma)	2002	Journal of medicinal chemistry, Jun-20, Volume: 45, Issue:13	Prediction of volume of distribution values in humans for neutral and basic drugs using physicochemical measurements and plasma protein binding data.
AID444052	Hepatic clearance in human	2010	Journal of medicinal chemistry, Feb-11, Volume: 53, Issue:3	Physicochemical space for optimum oral bioavailability: contribution of human intestinal absorption and first-pass elimination.
AID289404	Inhibition of [3H]dopamine uptake in human DAT P387A mutant transfected HEK293 cells	2007	Science (New York, N.Y.), Sep-07, Volume: 317, Issue:5843	LeuT-desipramine structure reveals how antidepressants block neurotransmitter reuptake.
AID289406	Inhibition of [3H]dopamine uptake in human DAT F472L mutant transfected HEK293 cells	2007	Science (New York, N.Y.), Sep-07, Volume: 317, Issue:5843	LeuT-desipramine structure reveals how antidepressants block neurotransmitter reuptake.
AID288192	Partition coefficient, log P of the compound	2007	Bioorganic & medicinal chemistry, Jun-01, Volume: 15, Issue:11	QSAR study on permeability of hydrophobic compounds with artificial membranes.
AID1220555	Fraction unbound in Sprague-Dawley rat brain homogenates at 1 uM after 6 hrs by equilibrium dialysis method	2011	Drug metabolism and disposition: the biological fate of chemicals, Jul, Volume: 39, Issue:7	Species independence in brain tissue binding using brain homogenates.
AID357494	Inhibition of [3H]NE uptake at human NET L469F mutant expressed in african green monkey COS1 cells after 48 hrs	2007	The Journal of biological chemistry, Jun-15, Volume: 282, Issue:24	chi-Conotoxin and tricyclic antidepressant interactions at the norepinephrine transporter define a new transporter model.
AID1079935	Cytolytic liver toxicity, either proven histopathologically or where the ratio of maximal ALT or AST activity above normal to that of Alkaline Phosphatase is > 5 (see ACUTE). Value is number of references indexed. [column 'CYTOL' in source]
AID1220560	Fraction unbound in human occipital cortex at 1 uM after 6 hrs by equilibrium dialysis method	2011	Drug metabolism and disposition: the biological fate of chemicals, Jul, Volume: 39, Issue:7	Species independence in brain tissue binding using brain homogenates.
AID678806	TP_TRANSPORTER: inhibition of TEA uptake in Octn1-HRPE cells	2000	Biochimica et biophysica acta, Jun-01, Volume: 1466, Issue:1-2	Structural and functional characteristics and tissue distribution pattern of rat OCTN1, an organic cation transporter, cloned from placenta.
AID1079946	Presence of at least one case with successful reintroduction. [column 'REINT' in source]
AID114139	Inhibition of tetrabenazine ptosis in mice following i.p. administration.	1983	Journal of medicinal chemistry, Jul, Volume: 26, Issue:7	Novel tetracyclic spiropiperidines. 3. 1-arylspiro[indoline-3,4'-piperidine]s as potential antidepressants.
AID620399	Permeability of the compound by PAMPA	2011	European journal of medicinal chemistry, Oct, Volume: 46, Issue:10	Hybrids of oxoisoaporphine-tacrine congeners: novel acetylcholinesterase and acetylcholinesterase-induced β-amyloid aggregation inhibitors.
AID330659	Effect on life span of Caenorhabditis elegans at 50 uM	2007	Nature, Nov-22, Volume: 450, Issue:7169	An antidepressant that extends lifespan in adult Caenorhabditis elegans.
AID625287	Drug Induced Liver Injury Prediction System (DILIps) training set; hepatic side effect (HepSE) score for hepatomegaly	2011	PLoS computational biology, Dec, Volume: 7, Issue:12	Translating clinical findings into knowledge in drug safety evaluation--drug induced liver injury prediction system (DILIps).
AID427197	Membrane permeability dissolved in PBS/EtOH (70:30) mixture by PAMPA-BBB assay	2009	Journal of medicinal chemistry, Sep-10, Volume: 52, Issue:17	Pyrano[3,2-c]quinoline-6-chlorotacrine hybrids as a novel family of acetylcholinesterase- and beta-amyloid-directed anti-Alzheimer compounds.
AID23971	logD (measured by HPLC) (as log k')	1981	Journal of medicinal chemistry, Mar, Volume: 24, Issue:3	Octanol-physiological buffer distribution coefficients of lipophilic amines by reversed-phase high-performance liquid chromatography and their correlation with biological activity.
AID185583	Percent inhibitory activity caused by norepinephrine after 1 i.p. injection of 10 mg/kg administered (acute treatment)	1988	Journal of medicinal chemistry, Jun, Volume: 31, Issue:6	2,4-Dihydro-3H-1,2,4-triazole-3-thiones as potential antidepressant agents.
AID183050	Compound was tested in vitro for beta -adrenergic sensitivity and administered to rats at 10 mg/kg, perorally, twice daily for 10 days.	1982	Journal of medicinal chemistry, Apr, Volume: 25, Issue:4	(+/-)-4-Aryl-4,5-dihydro-3H-1,3-benzodiazepines. 1. Synthesis and evaluation of (+/-)-4,5-dihydro-2,3-dimethyl-4-phenyl-3H-1,3-benzodiazepine and analogues as potential antidepressant agents.
AID781326	pKa (acid-base dissociation constant) as determined by Avdeef ref: DOI: 10.1002/047145026X	2014	Pharmaceutical research, Apr, Volume: 31, Issue:4	Comparison of the accuracy of experimental and predicted pKa values of basic and acidic compounds.
AID1091957	Apparent permeability of the compound by PAMPA	2011	Journal of agricultural and food chemistry, Apr-13, Volume: 59, Issue:7	Importance of physicochemical properties for the design of new pesticides.
AID588220	Literature-mined public compounds from Kruhlak et al phospholipidosis modelling dataset	2008	Toxicology mechanisms and methods, , Volume: 18, Issue:2-3	Development of a phospholipidosis database and predictive quantitative structure-activity relationship (QSAR) models.
AID135326	BBB penetration classification	2000	Journal of medicinal chemistry, Jun-01, Volume: 43, Issue:11	Predicting blood-brain barrier permeation from three-dimensional molecular structure.
AID1091956	Apparent hydrophobicity, log D of the compound in Octanol-buffer	2011	Journal of agricultural and food chemistry, Apr-13, Volume: 59, Issue:7	Importance of physicochemical properties for the design of new pesticides.
AID351894	Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cells	2007	Antimicrobial agents and chemotherapy, Nov, Volume: 51, Issue:11	Design, synthesis, and evaluation of 10-N-substituted acridones as novel chemosensitizers in Plasmodium falciparum.
AID624696	Mechanism based inhibition of rat cytochrome P450 CYP2C11 measured by 2-alpha and 16-alpha hydroxylation of testosterone	2005	Current drug metabolism, Oct, Volume: 6, Issue:5	Cytochrome p450 enzymes mechanism based inhibitors: common sub-structures and reactivity.
AID48900	Evaluated for its relative defibrillating activity in male cats 10 min after injection at concentration 1 mg/Kg	2001	Bioorganic & medicinal chemistry letters, Nov-19, Volume: 11, Issue:22	A new class of antiarrhythmic-defibrillatory agents.
AID1135979	Inhibition of noradrenaline transporter in NMRI albino mouse brain assessed as [3H]NA accumulation in hypothalamus after 5 mins	1978	Journal of medicinal chemistry, Jan, Volume: 21, Issue:1	Antidepressant agents. 9. 3,3-Diphenylcyclobutylamines, a new class of central stimulants.
AID357475	Inhibition of [3H]NE uptake at human NET D175A mutant expressed in african green monkey COS1 cells after 48 hrs	2007	The Journal of biological chemistry, Jun-15, Volume: 282, Issue:24	chi-Conotoxin and tricyclic antidepressant interactions at the norepinephrine transporter define a new transporter model.
AID351891	Cytotoxicity against C57BL/6J mouse splenocytes after 72 hrs by alamar blue assay	2007	Antimicrobial agents and chemotherapy, Nov, Volume: 51, Issue:11	Design, synthesis, and evaluation of 10-N-substituted acridones as novel chemosensitizers in Plasmodium falciparum.
AID28681	Partition coefficient (logD6.5)	2000	Journal of medicinal chemistry, Jun-29, Volume: 43, Issue:13	QSAR model for drug human oral bioavailability.
AID1636479	Drug activation in human Hep3B cells assessed as human CYP2C9-mediated drug metabolism-induced cytotoxicity measured as decrease in cell viability at 139.9 uM pre-incubated with BSO for 18 hrs followed by incubation with compound for 3 hrs in presence of	2016	Bioorganic & medicinal chemistry letters, 08-15, Volume: 26, Issue:16	Development of a cell viability assay to assess drug metabolite structure-toxicity relationships.
AID91481	Binding constant against human serum albumin (HSA)	2001	Journal of medicinal chemistry, Dec-06, Volume: 44, Issue:25	Cheminformatic models to predict binding affinities to human serum albumin.
AID1480943	Permeability of the compound at pH 7.4 at 5 mg/ml after 18 hrs by PAMPA-BBB assay	2017	European journal of medicinal chemistry, Apr-21, Volume: 130	Enzymatic and solid-phase synthesis of new donepezil-based L- and d-glutamic acid derivatives and their pharmacological evaluation in models related to Alzheimer's disease and cerebral ischemia.
AID588209	Literature-mined public compounds from Greene et al multi-species hepatotoxicity modelling dataset	2010	Chemical research in toxicology, Jul-19, Volume: 23, Issue:7	Developing structure-activity relationships for the prediction of hepatotoxicity.
AID159538	Tested for in vitro reuptake inhibition of [3H]dopamine in pig striatal synaptosomes.	1987	Journal of medicinal chemistry, Jan, Volume: 30, Issue:1	3-[(2-ethoxyphenoxy)methyl]piperidine derivatives. Synthesis and antidepressant activity.
AID578393	Antidepressant activity in mouse assessed as immobility at 100 mg/kg, po measured after 30 mins	2011	Bioorganic & medicinal chemistry letters, Mar-01, Volume: 21, Issue:5	Discovery of N-methyl-1-(1-phenylcyclohexyl)methanamine, a novel triple serotonin, norepinephrine, and dopamine reuptake inhibitor.
AID311935	Partition coefficient, log P of the compound	2008	Journal of medicinal chemistry, Jan-24, Volume: 51, Issue:2	Identification of new functional inhibitors of acid sphingomyelinase using a structure-property-activity relation model.
AID1474166	Liver toxicity in human assessed as induction of drug-induced liver injury by measuring severity class index	2016	Drug discovery today, Apr, Volume: 21, Issue:4	DILIrank: the largest reference drug list ranked by the risk for developing drug-induced liver injury in humans.
AID132407	Inhibition of tetrabenazine-induced ptosis in mice following i.p. administration.	1981	Journal of medicinal chemistry, May, Volume: 24, Issue:5	Synthesis of spiro[isobenzofuran-1(3H),4'-piperidines] as potential central nervous system agents. 6. Synthesis, 13C NMR, and biological evaluation of cis- and trans-4-amino-3'-arylspiro[cyclohexane-1,1'(3'H)-isobenzofuran] derivatives.
AID1079936	Choleostatic liver toxicity, either proven histopathologically or where the ratio of maximal ALT or AST activity above normal to that of Alkaline Phosphatase is < 2 (see ACUTE). Value is number of references indexed. [column 'CHOLE' in source]
AID178311	Antidepressant activity by tetrabenazine ptosis prevention in mice after oral administration	1983	Journal of medicinal chemistry, Jul, Volume: 26, Issue:7	Novel tetracyclic spiropiperidines. 3. 1-arylspiro[indoline-3,4'-piperidine]s as potential antidepressants.
AID444053	Renal clearance in human	2010	Journal of medicinal chemistry, Feb-11, Volume: 53, Issue:3	Physicochemical space for optimum oral bioavailability: contribution of human intestinal absorption and first-pass elimination.
AID311934	Dissociation constant, pKa of the compound	2008	Journal of medicinal chemistry, Jan-24, Volume: 51, Issue:2	Identification of new functional inhibitors of acid sphingomyelinase using a structure-property-activity relation model.
AID351897	Chemosensitizing activity after 72 hrs against chloroquine-resistant Plasmodium falciparum Dd2 infected human erythrocytes as IC50 ratio chloroquine +/- 500 nM by SYBR green assay	2007	Antimicrobial agents and chemotherapy, Nov, Volume: 51, Issue:11	Design, synthesis, and evaluation of 10-N-substituted acridones as novel chemosensitizers in Plasmodium falciparum.
AID1636268	Permeability of the compound at pH 7.4 after 18 hrs by PAMPA-BBB assay	2016	Bioorganic & medicinal chemistry, 10-15, Volume: 24, Issue:20	Design, synthesis and biological evaluation of N-methyl-N-[(1,2,3-triazol-4-yl)alkyl]propargylamines as novel monoamine oxidase B inhibitors.
AID420787	Antagonist activity at human 5HT3A receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced inward Na+ current at >= 10 uM	2009	European journal of medicinal chemistry, Jun, Volume: 44, Issue:6	Molecular properties of psychopharmacological drugs determining non-competitive inhibition of 5-HT3A receptors.
AID588208	Literature-mined public compounds from Lowe et al phospholipidosis modelling dataset	2010	Molecular pharmaceutics, Oct-04, Volume: 7, Issue:5	Predicting phospholipidosis using machine learning.
AID537543	Displacement of [3H]nisoxetine from rat NET in rat cerebral cortex	2010	Journal of medicinal chemistry, Nov-11, Volume: 53, Issue:21	Diaryldiamines with dual inhibition of the histamine H(3) receptor and the norepinephrine transporter and the efficacy of 4-(3-(methylamino)-1-phenylpropyl)-6-(2-(pyrrolidin-1-yl)ethoxy)naphthalen-1-ol in pain.
AID1207212	Inhibition of hERG K channel	2011	Cardiovascular research, Jul-01, Volume: 91, Issue:1	Simulation of multiple ion channel block provides improved early prediction of compounds' clinical torsadogenic risk.
AID127795	In vitro activity for the ability to inhibit the uptake of Serotonin into mouse cortical slices.	1985	Journal of medicinal chemistry, Jul, Volume: 28, Issue:7	Tetracyclic pyridazines as potential psychopharmacological agents.
AID681146	TP_TRANSPORTER: inhibition of TEA uptake in OCT1-expressing HeLa cells	1998	The Journal of pharmacology and experimental therapeutics, Jul, Volume: 286, Issue:1	Functional characterization of an organic cation transporter (hOCT1) in a transiently transfected human cell line (HeLa).
AID781328	pKa (acid-base dissociation constant) as determined by Luan ref: Pharm. Res. 2005	2014	Pharmaceutical research, Apr, Volume: 31, Issue:4	Comparison of the accuracy of experimental and predicted pKa values of basic and acidic compounds.
AID28236	Unbound fraction (tissues)	2002	Journal of medicinal chemistry, Jun-20, Volume: 45, Issue:13	Prediction of volume of distribution values in humans for neutral and basic drugs using physicochemical measurements and plasma protein binding data.
AID476929	Human intestinal absorption in po dosed human	2010	European journal of medicinal chemistry, Mar, Volume: 45, Issue:3	Neural computational prediction of oral drug absorption based on CODES 2D descriptors.
AID1056992	Permeability of the compound by PAMPA	2013	Bioorganic & medicinal chemistry, Dec-01, Volume: 21, Issue:23	Inhibition of cholinesterase and monoamine oxidase-B activity by Tacrine-Homoisoflavonoid hybrids.
AID351893	Antimalarial activity after 72 hrs against chloroquine-sensitive Plasmodium falciparum D6 infected human erythrocytes by SYBR green assay	2007	Antimicrobial agents and chemotherapy, Nov, Volume: 51, Issue:11	Design, synthesis, and evaluation of 10-N-substituted acridones as novel chemosensitizers in Plasmodium falciparum.
AID357498	Inhibition of [3H]NE uptake at human NET D547A mutant expressed in african green monkey COS1 cells after 48 hrs	2007	The Journal of biological chemistry, Jun-15, Volume: 282, Issue:24	chi-Conotoxin and tricyclic antidepressant interactions at the norepinephrine transporter define a new transporter model.
AID452389	Inhibition of norepinephrine reuptake at NET	2009	Bioorganic & medicinal chemistry, Nov-15, Volume: 17, Issue:22	Dual acting norepinephrine reuptake inhibitors and 5-HT(2A) receptor antagonists: Identification, synthesis and activity of novel 4-aminoethyl-3-(phenylsulfonyl)-1H-indoles.
AID327169	Apparent permeability across parallel artificial membrane	2008	Journal of medicinal chemistry, Apr-10, Volume: 51, Issue:7	New approach to measure protein binding based on a parallel artificial membrane assay and human serum albumin.
AID64525	In vitro competitive binding versus [N-methyl-3H]WIN-35428 in murine kidney cells transfected with cDNA for human dopamine transporter (DAT)	2003	Journal of medicinal chemistry, Mar-13, Volume: 46, Issue:6	Synthesis and characterization of iodine-123 labeled 2beta-carbomethoxy-3beta-(4'-((Z)-2-iodoethenyl)phenyl)nortropane. A ligand for in vivo imaging of serotonin transporters by single-photon-emission tomography.
AID183728	Inhibitory activity of compound against ability of NE to enhance the inhibition produced by GABA after ip injection of 10 mg/kg administered once a day for 21 days (chronic treatment)	1988	Journal of medicinal chemistry, Jun, Volume: 31, Issue:6	2,4-Dihydro-3H-1,2,4-triazole-3-thiones as potential antidepressant agents.
AID444058	Volume of distribution at steady state in human	2010	Journal of medicinal chemistry, Feb-11, Volume: 53, Issue:3	Physicochemical space for optimum oral bioavailability: contribution of human intestinal absorption and first-pass elimination.
AID132965	In vivo antagonism of reserpine-induced hypothermia in the mice	1990	Journal of medicinal chemistry, Oct, Volume: 33, Issue:10	2-Phenyl-2-(1-hydroxycycloalkyl)ethylamine derivatives: synthesis and antidepressant activity.
AID625292	Drug Induced Liver Injury Prediction System (DILIps) training set; hepatic side effect (HepSE) combined score	2011	PLoS computational biology, Dec, Volume: 7, Issue:12	Translating clinical findings into knowledge in drug safety evaluation--drug induced liver injury prediction system (DILIps).
AID112337	Evaluated for antidepressant activity by its ability to inhibit tetrabenazine-induced (TBZ) ptosis in mice	1980	Journal of medicinal chemistry, Dec, Volume: 23, Issue:12	7-(Aminoacyl) and 7-(aminoalkyl) derivatives of 1,2,6,7-tetrahydroindolo[1,7-ab][1,5]benzodiazepines as potential antidepressant agents.
AID1511119	Permeability of the compound at 25 ug/ml by PAMPA-BBB assay	2019	European journal of medicinal chemistry, Oct-15, Volume: 180	A novel class of multitarget anti-Alzheimer benzohomoadamantane‒chlorotacrine hybrids modulating cholinesterases and glutamate NMDA receptors.
AID699540	Inhibition of human liver OATP1B3 expressed in HEK293 Flp-In cells assessed as reduction in [3H]E17-betaG uptake at 20 uM incubated for 5 mins by scintillation counting	2012	Journal of medicinal chemistry, May-24, Volume: 55, Issue:10	Classification of inhibitors of hepatic organic anion transporting polypeptides (OATPs): influence of protein expression on drug-drug interactions.
AID681157	TP_TRANSPORTER: inhibition of TEA uptake in Xenopus laevis oocytes	1994	Nature, Dec-08, Volume: 372, Issue:6506	Drug excretion mediated by a new prototype of polyspecific transporter.
AID481444	Octanol-water partition coefficient, log P of the compound	2010	Journal of medicinal chemistry, May-13, Volume: 53, Issue:9	How well can the Caco-2/Madin-Darby canine kidney models predict effective human jejunal permeability?
AID36031	Compound was tested for its inhibitory activity against Alpha-1 adrenergic receptor	1999	Journal of medicinal chemistry, Aug-12, Volume: 42, Issue:16	Development of predictive retention-activity relationship models of tricyclic antidepressants by micellar liquid chromatography.
AID1449628	Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method	2012	Drug metabolism and disposition: the biological fate of chemicals, Dec, Volume: 40, Issue:12	Mitigating the inhibition of human bile salt export pump by drugs: opportunities provided by physicochemical property modulation, in silico modeling, and structural modification.
AID357485	Inhibition of [3H]NE uptake at human NET D298A mutant expressed in african green monkey COS1 cells after 48 hrs	2007	The Journal of biological chemistry, Jun-15, Volume: 282, Issue:24	chi-Conotoxin and tricyclic antidepressant interactions at the norepinephrine transporter define a new transporter model.
AID444055	Fraction absorbed in human	2010	Journal of medicinal chemistry, Feb-11, Volume: 53, Issue:3	Physicochemical space for optimum oral bioavailability: contribution of human intestinal absorption and first-pass elimination.
AID425653	Renal clearance in human	2009	Journal of medicinal chemistry, Aug-13, Volume: 52, Issue:15	Physicochemical determinants of human renal clearance.
AID404304	Effect on human MRP2-mediated estradiol-17-beta-glucuronide transport in Sf9 cells inverted membrane vesicles relative to control	2008	Journal of medicinal chemistry, Jun-12, Volume: 51, Issue:11	Prediction and identification of drug interactions with the human ATP-binding cassette transporter multidrug-resistance associated protein 2 (MRP2; ABCC2).
AID773432	Displacement of [3H]Nisoxetine from human recombinant NET over-expressed in dog MDCK cells	2013	Bioorganic & medicinal chemistry letters, Oct-15, Volume: 23, Issue:20	Synthesis and biological evaluation of novel 3,4-diaryl lactam derivatives as triple reuptake inhibitors.
AID1220554	Fraction unbound in Wistar Han rat brain homogenates at 1 uM after 6 hrs by equilibrium dialysis method	2011	Drug metabolism and disposition: the biological fate of chemicals, Jul, Volume: 39, Issue:7	Species independence in brain tissue binding using brain homogenates.
AID395328	Lipophilicity, log P of the compound	2009	Journal of medicinal chemistry, Mar-26, Volume: 52, Issue:6	Relationship between brain tissue partitioning and microemulsion retention factors of CNS drugs.
AID114157	Antidepressant activity was evaluated by measuring its ability to antagonize reserpine-induced ptosis in mice	1988	Journal of medicinal chemistry, Jun, Volume: 31, Issue:6	2,4-Dihydro-3H-1,2,4-triazole-3-thiones as potential antidepressant agents.
AID1705959	Effective permeability of compound at 100 ug/ml incubated for 20 hrs by PAMPA-BBB assay	2020	European journal of medicinal chemistry, Dec-01, Volume: 207	Rational design and biological evaluation of a new class of thiazolopyridyl tetrahydroacridines as cholinesterase and GSK-3 dual inhibitors for Alzheimer's disease.
AID1079949	Proposed mechanism(s) of liver damage. [column 'MEC' in source]
AID180129	Inhibition of uptake of 5-HT in rat brain slices	1985	Journal of medicinal chemistry, Jun, Volume: 28, Issue:6	Synthesis and antidepressant profiles of phenyl-substituted 2-amino- and 2-[(alkoxycarbonyl)amino]-1,4,5,6-tetrahydropyrimidines.
AID1628449	Inhibition of CRT CVIET haplotype mutant in Plasmodium falciparum K1 isolate MRA-159 infected in erythrocytes assessed as chloroquine-coumarin probe accumulation at 10 uM after 10 hrs by Hoechst 33342 staining based flow cytometry (Rvb = 35.57 +/- 3.84%)	2016	European journal of medicinal chemistry, Aug-25, Volume: 119	Overcoming chloroquine resistance in malaria: Design, synthesis and structure-activity relationships of novel chemoreversal agents.
AID351896	Chemosensitizing activity after 72 hrs against chloroquine-sensitive Plasmodium falciparum D6 infected human erythrocytes as IC50 ratio chloroquine +/- 500nM by SYBR green assay	2007	Antimicrobial agents and chemotherapy, Nov, Volume: 51, Issue:11	Design, synthesis, and evaluation of 10-N-substituted acridones as novel chemosensitizers in Plasmodium falciparum.
AID481446	Effective permeability across human jejunum	2010	Journal of medicinal chemistry, May-13, Volume: 53, Issue:9	How well can the Caco-2/Madin-Darby canine kidney models predict effective human jejunal permeability?
AID625288	Drug Induced Liver Injury Prediction System (DILIps) training set; hepatic side effect (HepSE) score for jaundice	2011	PLoS computational biology, Dec, Volume: 7, Issue:12	Translating clinical findings into knowledge in drug safety evaluation--drug induced liver injury prediction system (DILIps).
AID48902	Evaluated for its relative defibrillating activity in male cats 10 min after injection at concentration 3 mg/Kg	2001	Bioorganic & medicinal chemistry letters, Nov-19, Volume: 11, Issue:22	A new class of antiarrhythmic-defibrillatory agents.
AID1443980	Inhibition of human BSEP expressed in fall armyworm sf9 cell plasma membrane vesicles assessed as reduction in vesicle-associated [3H]-taurocholate transport preincubated for 10 mins prior to ATP addition measured after 15 mins in presence of [3H]-tauroch	2010	Toxicological sciences : an official journal of the Society of Toxicology, Dec, Volume: 118, Issue:2	Interference with bile salt export pump function is a susceptibility factor for human liver injury in drug development.
AID481440	Dissociation constant, pKa of the compound	2010	Journal of medicinal chemistry, May-13, Volume: 53, Issue:9	How well can the Caco-2/Madin-Darby canine kidney models predict effective human jejunal permeability?
AID504749	qHTS profiling for inhibitors of Plasmodium falciparum proliferation	2011	Science (New York, N.Y.), Aug-05, Volume: 333, Issue:6043	Chemical genomic profiling for antimalarial therapies, response signatures, and molecular targets.
AID1347151	Optimization of GU AMC qHTS for Zika virus inhibitors: Unlinked NS2B-NS3 protease assay	2020	Proceedings of the National Academy of Sciences of the United States of America, 12-08, Volume: 117, Issue:49	Therapeutic candidates for the Zika virus identified by a high-throughput screen for Zika protease inhibitors.
AID1347405	qHTS to identify inhibitors of the type 1 interferon - major histocompatibility complex class I in skeletal muscle: primary screen against the NCATS LOPAC collection	2020	ACS chemical biology, 07-17, Volume: 15, Issue:7	High-Throughput Screening to Identify Inhibitors of the Type I Interferon-Major Histocompatibility Complex Class I Pathway in Skeletal Muscle.
AID1347082	qHTS for Inhibitors of the Functional Ribonucleoprotein Complex (vRNP) of Lassa (LASV) Arenavirus: LASV Primary Screen - GLuc reporter signal	2020	Antiviral research, 01, Volume: 173	A cell-based, infectious-free, platform to identify inhibitors of lassa virus ribonucleoprotein (vRNP) activity.
AID588349	qHTS for Inhibitors of ATXN expression: Validation of Cytotoxic Assay
AID1347057	CD47-SIRPalpha protein protein interaction - LANCE assay qHTS validation	2019	PloS one, , Volume: 14, Issue:7	Quantitative high-throughput screening assays for the discovery and development of SIRPα-CD47 interaction inhibitors.
AID1508629	Cell Viability qHTS for small molecule stabilizers of the endoplasmic reticulum resident proteome	2021	Cell reports, 04-27, Volume: 35, Issue:4	A target-agnostic screen identifies approved drugs to stabilize the endoplasmic reticulum-resident proteome.
AID1508630	Primary qHTS for small molecule stabilizers of the endoplasmic reticulum resident proteome: Secreted ER Calcium Modulated Protein (SERCaMP) assay	2021	Cell reports, 04-27, Volume: 35, Issue:4	A target-agnostic screen identifies approved drugs to stabilize the endoplasmic reticulum-resident proteome.
AID504810	Antagonists of the Thyroid Stimulating Hormone Receptor: HTS campaign	2010	Endocrinology, Jul, Volume: 151, Issue:7	A small molecule inverse agonist for the human thyroid-stimulating hormone receptor.
AID1347049	Natriuretic polypeptide receptor (hNpr1) antagonism - Pilot screen	2019	Science translational medicine, 07-10, Volume: 11, Issue:500	Inhibition of natriuretic peptide receptor 1 reduces itch in mice.
AID1347058	CD47-SIRPalpha protein protein interaction - HTRF assay qHTS validation	2019	PloS one, , Volume: 14, Issue:7	Quantitative high-throughput screening assays for the discovery and development of SIRPα-CD47 interaction inhibitors.
AID1508627	Counterscreen qHTS for small molecule stabilizers of the endoplasmic reticulum resident proteome: GLuc-NoTag assay	2021	Cell reports, 04-27, Volume: 35, Issue:4	A target-agnostic screen identifies approved drugs to stabilize the endoplasmic reticulum-resident proteome.
AID1347059	CD47-SIRPalpha protein protein interaction - Alpha assay qHTS validation	2019	PloS one, , Volume: 14, Issue:7	Quantitative high-throughput screening assays for the discovery and development of SIRPα-CD47 interaction inhibitors.
AID504836	Inducers of the Endoplasmic Reticulum Stress Response (ERSR) in human glioma: Validation	2002	The Journal of biological chemistry, Apr-19, Volume: 277, Issue:16	Sustained ER Ca2+ depletion suppresses protein synthesis and induces activation-enhanced cell death in mast cells.
AID504812	Inverse Agonists of the Thyroid Stimulating Hormone Receptor: HTS campaign	2010	Endocrinology, Jul, Volume: 151, Issue:7	A small molecule inverse agonist for the human thyroid-stimulating hormone receptor.
AID588378	qHTS for Inhibitors of ATXN expression: Validation
AID1347050	Natriuretic polypeptide receptor (hNpr2) antagonism - Pilot subtype selectivity assay	2019	Science translational medicine, 07-10, Volume: 11, Issue:500	Inhibition of natriuretic peptide receptor 1 reduces itch in mice.
AID1347083	qHTS for Inhibitors of the Functional Ribonucleoprotein Complex (vRNP) of Lassa (LASV) Arenavirus: Viability assay - alamar blue signal for LASV Primary Screen	2020	Antiviral research, 01, Volume: 173	A cell-based, infectious-free, platform to identify inhibitors of lassa virus ribonucleoprotein (vRNP) activity.
AID1508628	Confirmatory qHTS for small molecule stabilizers of the endoplasmic reticulum resident proteome: Secreted ER Calcium Modulated Protein (SERCaMP) assay	2021	Cell reports, 04-27, Volume: 35, Issue:4	A target-agnostic screen identifies approved drugs to stabilize the endoplasmic reticulum-resident proteome.
AID1347086	qHTS for Inhibitors of the Functional Ribonucleoprotein Complex (vRNP) of Lymphocytic Choriomeningitis Arenaviruses (LCMV): LCMV Primary Screen - GLuc reporter signal	2020	Antiviral research, 01, Volume: 173	A cell-based, infectious-free, platform to identify inhibitors of lassa virus ribonucleoprotein (vRNP) activity.
AID1347045	Natriuretic polypeptide receptor (hNpr1) antagonism - Pilot counterscreen GloSensor control cell line	2019	Science translational medicine, 07-10, Volume: 11, Issue:500	Inhibition of natriuretic peptide receptor 1 reduces itch in mice.
AID1347410	qHTS for inhibitors of adenylyl cyclases using a fission yeast platform: a pilot screen against the NCATS LOPAC library	2019	Cellular signalling, 08, Volume: 60	A fission yeast platform for heterologous expression of mammalian adenylyl cyclases and high throughput screening.
AID1799301	Radioligand Binding Assay (Ki) from Article 10.1016/j.bmc.2009.09.023: \\Dual acting norepinephrine reuptake inhibitors and 5-HT(2A) receptor antagonists: Identification, synthesis and activity of novel 4-aminoethyl-3-(phenylsulfonyl)-1H-indoles.\\	2009	Bioorganic & medicinal chemistry, Nov-15, Volume: 17, Issue:22	Dual acting norepinephrine reuptake inhibitors and 5-HT(2A) receptor antagonists: Identification, synthesis and activity of novel 4-aminoethyl-3-(phenylsulfonyl)-1H-indoles.
AID1347154	Primary screen GU AMC qHTS for Zika virus inhibitors	2020	Proceedings of the National Academy of Sciences of the United States of America, 12-08, Volume: 117, Issue:49	Therapeutic candidates for the Zika virus identified by a high-throughput screen for Zika protease inhibitors.
AID1346943	Human SERT (Monoamine transporter subfamily)	1997	The Journal of pharmacology and experimental therapeutics, Dec, Volume: 283, Issue:3	Neurotransmitter receptor and transporter binding profile of antidepressants and their metabolites.
AID1346535	Mouse Kir3.4 (Inwardly rectifying potassium channels)	2004	Neuropsychopharmacology : official publication of the American College of Neuropsychopharmacology, Oct, Volume: 29, Issue:10	Inhibition of G protein-activated inwardly rectifying K+ channels by various antidepressant drugs.
AID1346955	Rat SERT (Monoamine transporter subfamily)	2010	Journal of medicinal chemistry, Nov-11, Volume: 53, Issue:21	Diaryldiamines with dual inhibition of the histamine H(3) receptor and the norepinephrine transporter and the efficacy of 4-(3-(methylamino)-1-phenylpropyl)-6-(2-(pyrrolidin-1-yl)ethoxy)naphthalen-1-ol in pain.
AID1345181	Human Plasma membrane monoamine transporter (SLC29 family)	2005	Molecular pharmacology, Nov, Volume: 68, Issue:5	Interaction of organic cations with a newly identified plasma membrane monoamine transporter.
AID1345181	Human Plasma membrane monoamine transporter (SLC29 family)	2016	Clinical pharmacology and therapeutics, Nov, Volume: 100, Issue:5	The plasma membrane monoamine transporter (PMAT): Structure, function, and role in organic cation disposition.
AID1346971	Human NET (Monoamine transporter subfamily)	2010	Journal of medicinal chemistry, Jun-10, Volume: 53, Issue:11	Discovery of novel selective norepinephrine reuptake inhibitors: 4-[3-aryl-2,2-dioxido-2,1,3-benzothiadiazol-1(3H)-yl]-1-(methylamino)butan-2-ols (WYE-103231).
AID1346501	Mouse Kir3.2 (Inwardly rectifying potassium channels)	2004	Neuropsychopharmacology : official publication of the American College of Neuropsychopharmacology, Oct, Volume: 29, Issue:10	Inhibition of G protein-activated inwardly rectifying K+ channels by various antidepressant drugs.
AID1794808	Fluorescence-based screening to identify small molecule inhibitors of Plasmodium falciparum apicoplast DNA polymerase (Pf-apPOL).	2014	Journal of biomolecular screening, Jul, Volume: 19, Issue:6	A High-Throughput Assay to Identify Inhibitors of the Apicoplast DNA Polymerase from Plasmodium falciparum.
AID1794808	Fluorescence-based screening to identify small molecule inhibitors of Plasmodium falciparum apicoplast DNA polymerase (Pf-apPOL).
[information is prepared from bioassay data collected from National Library of Medicine (NLM), extracted Dec-2023]

Timeframe	Studies, This Drug (%)	All Drugs %
pre-1990	2979 (54.18)	18.7374
1990's	1296 (23.57)	18.2507
2000's	746 (13.57)	29.6817
2010's	423 (7.69)	24.3611
2020's	54 (0.98)	2.80
[information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Publication Type	This drug (%)	All Drugs (%)
Trials	487 (8.43%)	5.53%
Reviews	182 (3.15%)	6.00%
Case Studies	234 (4.05%)	4.05%
Observational	0 (0.00%)	0.25%
Other	4,872 (84.36%)	84.16%
[information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Trial	Phase	Enrollment	Study Type	Start Date	Status
Novel Off-label Use of Desipramine in Infantile Neuroaxonal Dystrophy: Targeting the Sphingolipid Metabolism Pathway to Reduce Accumulation of Ceramide.[NCT03726996]	Phase 4	4 participants (Actual)	Interventional	2019-01-14	Terminated(stopped due to Funding exhausted)
Comparing Effectiveness of Duloxetine and Desipramine in Patients With Chronic Pain: A Pragmatic Trial Using Point of Care Randomization[NCT03548454]	Phase 4	320 participants (Anticipated)	Interventional	2018-09-20	Recruiting
A Study in Cancer Patients to Evaluate the Ability of LY2603618 to Act as an Inhibitor of CYP2D6 Using Desipramine as a Probe Substrate[NCT01358968]	Phase 1	20 participants (Actual)	Interventional	2011-06-30	Completed
CSP #573 - A Randomized Trial of Medical and Surgical Treatments for Patients With GERD Symptoms That Are Refractory to Proton Pump Inhibitors[NCT01265550]	Phase 3	366 participants (Actual)	Interventional	2012-08-13	Completed
Efficacy of Antidepressants in Chronic Back Pain[NCT00964886]	Phase 2	142 participants (Actual)	Interventional	2010-01-31	Completed
A Two-Way Single Dose Crossover Bioequivalency of Cord's 100 mg Desipramine HCL Tablets To Merrell Dow's 100 mg Norpramin Tablets[NCT00913809]	Phase 1	36 participants (Actual)	Interventional	1987-12-31	Completed
Pilot Clinical Study of GCSF in Combination With Desipramine for Autologous Stem Cell Mobilization in Multiple Myeloma[NCT01899326]		10 participants (Actual)	Interventional	2013-09-30	Terminated(stopped due to The study was stopped during the interim analysis due to low accrual after the widespread use of plerixafor for multiple myeloma in the United States.)
Pilot Study of the Effects of the Desipramine on the Neurovegetative Parameters of the Child With Rett Syndrome[NCT00990691]	Phase 2	36 participants (Actual)	Interventional	2009-02-17	Completed
Naltrexone & SSRI in Alcoholics With Depression/PTSD[NCT00338962]	Phase 3	88 participants (Actual)	Interventional	2001-10-31	Completed
A Two-Way Crossover Bioequivalency Study Comparing Single 100 mg Doses Of Cord's 50 mg Desipramine HCL Tablets To Merrell Dow's 50 mg Norpramin Tablets[NCT00914004]	Phase 1	36 participants (Actual)	Interventional		Completed
Randomized, 2-way Crossover Bioavailability Study of Desipramine Hydrochloride 50 mg Tablets[NCT00913237]	Phase 1	36 participants (Actual)	Interventional	1987-07-31	Completed
Bioavailability of Desipramine Hydrochloride Tablets[NCT00913822]	Phase 1	36 participants (Actual)	Interventional	1987-12-31	Completed
Do Antidepressants Reverse the Effects of Early Life Stress on the Brain and Thrombovascular System and Improve Psychological, Neuroendocrine, and Platelet Function: A Study of Men and Women With Childhood Abuse.[NCT00166114]	Phase 4	40 participants (Actual)	Interventional	2002-02-28	Completed
Multicenter Trial of Functional Bowel Disorders[NCT00006157]	Phase 3	300 participants	Interventional	1996-07-31	Completed
A PHASE I, SINGLE-CENTER, OPEN-LABEL, CROSSOVER STUDY OF THE EFFECT OF AVANAFIL ON THE PHARMACOKINETICS OF OMEPRAZOLE, DESIPRAMINE AND ROSIGLITAZONE IN HEALTHY MALE SUBJECTS[NCT01415128]	Phase 1	60 participants (Actual)	Interventional	2010-04-30	Completed
An Open-Label, Single-Dose Desipramine, Multiple-Dose HCV-796, Sequential 3-Period Study to Determine the Pharmacokinetics of the Potential Drug Interaction Between HCV-796 and Desipramine[NCT00500721]	Phase 1	22 participants (Anticipated)	Interventional	2007-06-30	Completed
An Open-label, One-sequence Crossover Study to Evaluate the Effect of Multiple Doses of YM178 on the Pharmacokinetics of the CYP2D6 Substrate Desipramine in Healthy Subjects[NCT01478568]	Phase 1	28 participants (Actual)	Interventional	2008-10-31	Completed
[NCT00265291]	Phase 2	700 participants (Actual)	Interventional	1999-11-30	Completed
Psychopharmacology of Biogenic Amines in Depression[NCT00320632]	Phase 4	43 participants	Interventional	1990-08-31	Completed
Effect of Tricyclic Antidepressant Agents on Gastric Accommodation and Emptying[NCT00220844]		10 participants (Actual)	Interventional	2005-09-30	Terminated(stopped due to Futility; study coordinator left and were unable to continue data collection; missing data)
A Randomized, Open-Label, Cross-Over Drug Interaction Study to Evaluate the Effects of Desvenlafaxine (DVS SR) and Paroxetine on the Pharmacokinetics of Desipramine in Healthy Subjects[NCT00329147]	Phase 3	20 participants (Anticipated)	Interventional	2006-05-31	Completed
New Approaches to Cocaine Abuse Medications (A)[NCT00000271]	Phase 2	111 participants (Actual)	Interventional	1995-01-31	Completed
Biological Aspects of Depression and Antidepressant Drugs[NCT00018733]		0 participants	Interventional	1996-09-30	Completed
Efficacy of Antidepressants in Chronic Back Pain[NCT00018200]	Phase 2	130 participants (Actual)	Interventional	1999-04-30	Completed
Vulvar Vestibulitis Trial: Desipramine-Lidocaine[NCT00276068]		128 participants (Anticipated)	Interventional	2002-08-31	Completed
A Randomized, Open-Label, Crossover, Drug Interaction Study to Evaluate the Effects of DVS SR And Duloxetine on the Pharmacokinetics of Desipramine in Healthy Subjects[NCT00366652]	Phase 3	20 participants (Anticipated)	Interventional	2006-09-30	Completed
Methamphetamine Abuse Pharmacology in Patients With AIDS[NCT00000321]	Phase 4	0 participants	Interventional	1996-10-31	Completed
[NCT00000376]		0 participants	Interventional	1996-03-31	Completed
[NCT00004390]	Phase 3	120 participants	Interventional	1995-02-28	Completed
Pharmacokinetics of 50 mg Desipramine Daily, Given Orally Over 7 Days With and Without Concomitant Administration of 175 mg Crobenetine, Given as a 6 Hrs i.v. Infusion (One Hour Loading Dose Directly Followed by a Five Hours Maintenance Dose). A Randomize[NCT02273466]	Phase 1	24 participants (Actual)	Interventional	2002-02-28	Completed
IV Cocaine Abuse: A Laboratory Model[NCT00000212]	Phase 2	0 participants	Interventional	1987-07-31	Completed
Evaluation of a Desipramine Ceiling in Cocaine Abuse[NCT00000245]	Phase 2	0 participants	Interventional	1994-05-31	Completed
The Effect of Desipramine on Genioglossus Muscle Activity During Sleep in Healthy Control Subjects[NCT02428478]	Phase 2	17 participants (Actual)	Interventional	2015-03-31	Completed
The Effect of Desipramine on Upper Airway Collapsibility and Genioglossus Muscle Activity During Sleep in Patients With Obstructive Sleep Apnea - Study B[NCT02436031]	Phase 2	16 participants (Actual)	Interventional	2015-04-30	Completed
Alcoholism and Schizophrenia: A Translational Approach to Treatment[NCT01411085]	Phase 2	12 participants (Actual)	Interventional	2011-12-31	Completed
A Phase 2a Intrapatient Dose Escalation Study of Desipramine in Small Cell Lung Cancer and Other High-Grade Neuroendocrine Tumors[NCT01719861]	Phase 2	6 participants (Actual)	Interventional	2012-10-31	Terminated(stopped due to Lack of efficacy)
The Modulation of Cerebral Pain Responses Using Desipramine in the Treatment of Irritable Bowel Syndrome (IBS)[NCT00880594]		70 participants (Actual)	Interventional	2009-02-28	Completed
Biological Predictors of Response to Antidepressants[NCT00456014]		37 participants (Actual)	Interventional	2006-09-30	Completed
[information is prepared from clinicaltrials.gov, extracted Sep-2024]

Intervention	Participants (Count of Participants)
Children With INAD	0

Intervention	Participants (Count of Participants)
Children With INAD	1

Intervention	Participants (Count of Participants)
LY2603618 + Gemcitabine (Continued Access)	1
LY2603618 + Pemetrexed (Continued Access)	0

Intervention	nanogramshour/milliliter (ngh/mL) (Geometric Mean)
LY2603618	53700

Intervention	nanogramshour/milliliter (ngh/mL) (Geometric Mean)
LY2603618	53000

Intervention	nanograms/milliliter (ng/mL) (Geometric Mean)
LY2603618	5950

Intervention	nanogramshour/milliliter (ngh/mL) (Geometric Mean)
	Period 1	Period 2
Desipramine	655	687

Intervention	nanogramhour/milliliter (ngh/mL) (Geometric Mean)
	Period 1	Period 2
Desipramine	619	653

Intervention	nanograms/milliliter (ng/mL) (Geometric Mean)
	Period 1	Period 2
Desipramine	21.2	22.8

Intervention	Participants (Count of Participants)
All Enrolled	2

Intervention	Participants (Count of Participants)
All Enrolled	3

Intervention	Participants (Count of Participants)
All Enrolled	125

Intervention	Participants (Count of Participants)
All Enrolled	0

Intervention	Participants (Count of Participants)
All Enrolled	130

Intervention	Participants (Count of Participants)
All Enrolled	3

Intervention	Participants (Count of Participants)
All Enrolled	51

Intervention	Participants (Count of Participants)
All Enrolled	86

Intervention	Participants (Count of Participants)
All Enrolled	3

Intervention	Participants (Count of Participants)
All Enrolled	16

Intervention	Participants (Count of Participants)
All Enrolled	0

Intervention	Participants (Count of Participants)
All Enrolled	8

Intervention	Participants (Count of Participants)
All Enrolled	13

Intervention	Participants (Count of Participants)
All Enrolled	4

Intervention	Participants (Count of Participants)
All Enrolled	7

Intervention	Participants (Count of Participants)
All Enrolled	1

Intervention	Participants (Count of Participants)
All Enrolled	221

Intervention	Participants (Count of Participants)
All Enrolled	32

Intervention	Participants (Count of Participants)
All Enrolled	0

Intervention	Participants (Count of Participants)
All Enrolled	0

Intervention	Participants (Count of Participants)
All Enrolled	3

Substance	Description	Relationhip Strength	Studies	Trials	Classes	Roles
clomipramine	[no description available]	high	261	37	dibenzoazepine	anticoronaviral agent; antidepressant; EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor; serotonergic antagonist; serotonergic drug; serotonin uptake inhibitor
clomipramine	[no description available]	high	261	0	dibenzoazepine	anticoronaviral agent; antidepressant; EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor; serotonergic antagonist; serotonergic drug; serotonin uptake inhibitor
amphetamine	[no description available]	medium	181	0	primary amine
amitriptyline	[no description available]	high	521	36	carbotricyclic compound; tertiary amine	adrenergic uptake inhibitor; antidepressant; environmental contaminant; tropomyosin-related kinase B receptor agonist; xenobiotic
amitriptyline	[no description available]	high	521	0	carbotricyclic compound; tertiary amine	adrenergic uptake inhibitor; antidepressant; environmental contaminant; tropomyosin-related kinase B receptor agonist; xenobiotic
imipramine	[no description available]	high	1,265	71	dibenzoazepine	adrenergic uptake inhibitor; antidepressant; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor
imipramine	[no description available]	high	1,265	0	dibenzoazepine	adrenergic uptake inhibitor; antidepressant; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor
venlafaxine	[no description available]	medium	18	0	cyclohexanols; monomethoxybenzene; tertiary alcohol; tertiary amino compound	adrenergic uptake inhibitor; analgesic; antidepressant; dopamine uptake inhibitor; environmental contaminant; serotonin uptake inhibitor; xenobiotic
desvenlafaxine	[no description available]	medium	2	0	cyclohexanols; phenols; tertiary amino compound	antidepressant; drug metabolite; marine xenobiotic metabolite
8-hydroxy-2-(di-n-propylamino)tetralin	[no description available]	medium	40	0	phenols; tertiary amino compound; tetralins	serotonergic antagonist
1-(2-methoxyphenyl)piperazine	[no description available]	medium	1	0	piperazines
1-(3-chlorophenyl)piperazine	[no description available]	medium	13	0	monochlorobenzenes; N-arylpiperazine	drug metabolite; environmental contaminant; serotonergic agonist; xenobiotic
1-(3-chlorophenyl)piperazine	[no description available]	medium	13	2	monochlorobenzenes; N-arylpiperazine	drug metabolite; environmental contaminant; serotonergic agonist; xenobiotic
chlorpromazine	[no description available]	high	275	2	organochlorine compound; phenothiazines; tertiary amine	anticoronaviral agent; antiemetic; dopaminergic antagonist; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; phenothiazine antipsychotic drug
chlorpromazine	[no description available]	high	275	0	organochlorine compound; phenothiazines; tertiary amine	anticoronaviral agent; antiemetic; dopaminergic antagonist; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; phenothiazine antipsychotic drug
diazepam	[no description available]	medium	120	0	1,4-benzodiazepinone; organochlorine compound	anticonvulsant; anxiolytic drug; environmental contaminant; sedative; xenobiotic
diazepam	[no description available]	medium	120	8	1,4-benzodiazepinone; organochlorine compound	anticonvulsant; anxiolytic drug; environmental contaminant; sedative; xenobiotic
haloperidol	[no description available]	medium	164	0	aromatic ketone; hydroxypiperidine; monochlorobenzenes; organofluorine compound; tertiary alcohol	antidyskinesia agent; antiemetic; dopaminergic antagonist; first generation antipsychotic; serotonergic antagonist
haloperidol	[no description available]	medium	164	5	aromatic ketone; hydroxypiperidine; monochlorobenzenes; organofluorine compound; tertiary alcohol	antidyskinesia agent; antiemetic; dopaminergic antagonist; first generation antipsychotic; serotonergic antagonist
1-(3-trifluoromethylphenyl)piperazine	[no description available]	medium	6	0	(trifluoromethyl)benzenes; N-arylpiperazine	environmental contaminant; psychotropic drug; serotonergic agonist; xenobiotic
thioridazine	[no description available]	high	64	7	phenothiazines; piperidines	alpha-adrenergic antagonist; dopaminergic antagonist; EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; first generation antipsychotic; H1-receptor antagonist; serotonergic antagonist
thioridazine	[no description available]	high	64	0	phenothiazines; piperidines	alpha-adrenergic antagonist; dopaminergic antagonist; EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; first generation antipsychotic; H1-receptor antagonist; serotonergic antagonist
trifluoperazine	[no description available]	medium	39	0	N-alkylpiperazine; N-methylpiperazine; organofluorine compound; phenothiazines	antiemetic; calmodulin antagonist; dopaminergic antagonist; EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor; EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor; phenothiazine antipsychotic drug
trifluoperazine	[no description available]	medium	39	1	N-alkylpiperazine; N-methylpiperazine; organofluorine compound; phenothiazines	antiemetic; calmodulin antagonist; dopaminergic antagonist; EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor; EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor; phenothiazine antipsychotic drug
lysergic acid diethylamide	[no description available]	medium	37	0	ergoline alkaloid; monocarboxylic acid amide; organic heterotetracyclic compound	dopamine agonist; hallucinogen; serotonergic agonist
phencyclidine	[no description available]	medium	21	0	benzenes; piperidines	anaesthetic; neurotoxin; NMDA receptor antagonist; psychotropic drug
phencyclidine	[no description available]	medium	21	3	benzenes; piperidines	anaesthetic; neurotoxin; NMDA receptor antagonist; psychotropic drug
phenylpiperazine	[no description available]	medium	2	0
6-chloro-2-(1-piperazinyl)pyrazine	[no description available]	medium	3	0	N-arylpiperazine
atropine	[no description available]	medium	106	0
atropine	[no description available]	medium	106	2
cocaine	[no description available]	high	408	31	benzoate ester; methyl ester; tertiary amino compound; tropane alkaloid	adrenergic uptake inhibitor; central nervous system stimulant; dopamine uptake inhibitor; environmental contaminant; local anaesthetic; mouse metabolite; plant metabolite; serotonin uptake inhibitor; sodium channel blocker; sympathomimetic agent; vasoconstrictor agent; xenobiotic
cocaine	[no description available]	high	408	0	benzoate ester; methyl ester; tertiary amino compound; tropane alkaloid	adrenergic uptake inhibitor; central nervous system stimulant; dopamine uptake inhibitor; environmental contaminant; local anaesthetic; mouse metabolite; plant metabolite; serotonin uptake inhibitor; sodium channel blocker; sympathomimetic agent; vasoconstrictor agent; xenobiotic
clozapine	[no description available]	high	58	0	benzodiazepine; N-arylpiperazine; N-methylpiperazine; organochlorine compound	adrenergic antagonist; dopaminergic antagonist; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; environmental contaminant; GABA antagonist; histamine antagonist; muscarinic antagonist; second generation antipsychotic; serotonergic antagonist; xenobiotic
quinacrine	[no description available]	medium	12	0	acridines; aromatic ether; organochlorine compound; tertiary amino compound	antimalarial; EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor
gallopamil	[no description available]	medium	4	0	benzenes; organic amino compound
4-aminopyridine	[no description available]	medium	5	0	aminopyridine; aromatic amine	avicide; orphan drug; potassium channel blocker
phenytoin	[no description available]	high	50	0	imidazolidine-2,4-dione	anticonvulsant; drug allergen; sodium channel blocker; teratogenic agent
8-(4-sulfophenyl)theophylline	[no description available]	medium	1	0
8-phenyltheophylline	[no description available]	medium	2	0
theophylline	[no description available]	medium	38	0	dimethylxanthine	adenosine receptor antagonist; anti-asthmatic drug; anti-inflammatory agent; bronchodilator agent; drug metabolite; EC 3.1.4.* (phosphoric diester hydrolase) inhibitor; fungal metabolite; human blood serum metabolite; immunomodulator; muscle relaxant; vasodilator agent
anisindione	[no description available]	medium	1	0	aromatic ketone; beta-diketone	anticoagulant; vitamin K antagonist
baclofen	[no description available]	medium	19	0	amino acid zwitterion; gamma-amino acid; monocarboxylic acid; monochlorobenzenes; primary amino compound	central nervous system depressant; GABA agonist; muscle relaxant
baclofen	[no description available]	medium	19	1	amino acid zwitterion; gamma-amino acid; monocarboxylic acid; monochlorobenzenes; primary amino compound	central nervous system depressant; GABA agonist; muscle relaxant
benzocaine	[no description available]	medium	7	0	benzoate ester; substituted aniline	allergen; antipruritic drug; sensitiser; topical anaesthetic
bepridil	[no description available]	medium	13	0	pyrrolidines; tertiary amine	anti-arrhythmia drug; antihypertensive agent; calcium channel blocker; vasodilator agent
biperiden	[no description available]	medium	8	0	piperidines; tertiary alcohol; tertiary amino compound	antidote to sarin poisoning; antidyskinesia agent; antiparkinson drug; muscarinic antagonist; parasympatholytic
bupivacaine	[no description available]	medium	8	0	aromatic amide; piperidinecarboxamide; tertiary amino compound
buspirone	[no description available]	high	37	2	azaspiro compound; N-alkylpiperazine; N-arylpiperazine; organic heteropolycyclic compound; piperidones; pyrimidines	anxiolytic drug; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; sedative; serotonergic agonist
buspirone	[no description available]	high	37	0	azaspiro compound; N-alkylpiperazine; N-arylpiperazine; organic heteropolycyclic compound; piperidones; pyrimidines	anxiolytic drug; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; sedative; serotonergic agonist
butacaine	[no description available]	medium	2	0	benzoate ester
butamben	[no description available]	medium	2	0	amino acid ester; benzoate ester; primary amino compound; substituted aniline	local anaesthetic
caffeine	[no description available]	medium	70	0	purine alkaloid; trimethylxanthine	adenosine A2A receptor antagonist; adenosine receptor antagonist; adjuvant; central nervous system stimulant; diuretic; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor; EC 3.1.4.* (phosphoric diester hydrolase) inhibitor; environmental contaminant; food additive; fungal metabolite; geroprotector; human blood serum metabolite; mouse metabolite; mutagen; plant metabolite; psychotropic drug; ryanodine receptor agonist; xenobiotic
verapamil	[no description available]	medium	92	0	aromatic ether; nitrile; polyether; tertiary amino compound
verapamil	[no description available]	medium	92	1	aromatic ether; nitrile; polyether; tertiary amino compound
carbamazepine	[no description available]	high	55	4	dibenzoazepine; ureas	analgesic; anticonvulsant; antimanic drug; drug allergen; EC 3.5.1.98 (histone deacetylase) inhibitor; environmental contaminant; glutamate transporter activator; mitogen; non-narcotic analgesic; sodium channel blocker; xenobiotic
carbamazepine	[no description available]	high	55	0	dibenzoazepine; ureas	analgesic; anticonvulsant; antimanic drug; drug allergen; EC 3.5.1.98 (histone deacetylase) inhibitor; environmental contaminant; glutamate transporter activator; mitogen; non-narcotic analgesic; sodium channel blocker; xenobiotic
chlordiazepoxide	[no description available]	medium	50	0	benzodiazepine
chlordiazepoxide	[no description available]	medium	50	2	benzodiazepine
chlorpheniramine	[no description available]	high	41	0	monochlorobenzenes; pyridines; tertiary amino compound	anti-allergic agent; antidepressant; antipruritic drug; H1-receptor antagonist; histamine antagonist; serotonin uptake inhibitor
cimetidine	[no description available]	medium	61	0	aliphatic sulfide; guanidines; imidazoles; nitrile	adjuvant; analgesic; anti-ulcer drug; H2-receptor antagonist; P450 inhibitor
cyproheptadine	[no description available]	high	26	0	piperidines; tertiary amine	anti-allergic agent; antipruritic drug; gastrointestinal drug; H1-receptor antagonist; serotonergic antagonist
diazoxide	[no description available]	medium	11	0	benzothiadiazine; organochlorine compound; sulfone	antihypertensive agent; beta-adrenergic agonist; bronchodilator agent; cardiotonic drug; diuretic; K-ATP channel agonist; sodium channel blocker; sympathomimetic agent; vasodilator agent
dibucaine	[no description available]	medium	7	0	aromatic ether; monocarboxylic acid amide; tertiary amino compound	topical anaesthetic
dicyclomine	[no description available]	medium	4	0	carboxylic ester; tertiary amine	antispasmodic drug; muscarinic antagonist; parasympatholytic
diphenidol	[no description available]	medium	2	0	benzenes; piperidines; tertiary alcohol	antiemetic
dilazep	[no description available]	medium	2	0	benzoate ester; diazepane; diester; methoxybenzenes	cardioprotective agent; platelet aggregation inhibitor; vasodilator agent
diphenhydramine	[no description available]	high	47	1	ether; tertiary amino compound	anti-allergic agent; antidyskinesia agent; antiemetic; antiparkinson drug; antipruritic drug; antitussive; H1-receptor antagonist; local anaesthetic; muscarinic antagonist; oneirogen; sedative
diphenhydramine	[no description available]	high	47	0	ether; tertiary amino compound	anti-allergic agent; antidyskinesia agent; antiemetic; antiparkinson drug; antipruritic drug; antitussive; H1-receptor antagonist; local anaesthetic; muscarinic antagonist; oneirogen; sedative
dipyridamole	[no description available]	medium	10	0	piperidines; pyrimidopyrimidine; tertiary amino compound; tetrol	adenosine phosphodiesterase inhibitor; EC 3.5.4.4 (adenosine deaminase) inhibitor; platelet aggregation inhibitor; vasodilator agent
doxepin	[no description available]	high	71	9	dibenzooxepine; tertiary amino compound	antidepressant
doxepin	[no description available]	high	71	0	dibenzooxepine; tertiary amino compound	antidepressant
droperidol	[no description available]	medium	9	0	aromatic ketone; benzimidazoles; organofluorine compound	anaesthesia adjuvant; antiemetic; dopaminergic antagonist; first generation antipsychotic
etazolate	[no description available]	medium	1	0	ethyl ester; hydrazone; pyrazolopyridine	alpha-secretase activator; antidepressant; antipsychotic agent; anxiolytic drug; GABA agent; neuroprotective agent; phosphodiesterase IV inhibitor
felodipine	[no description available]	medium	16	0	dichlorobenzene; dihydropyridine; ethyl ester; methyl ester	anti-arrhythmia drug; antihypertensive agent; calcium channel blocker; vasodilator agent
flufenamic acid	[no description available]	medium	5	0	aromatic amino acid; organofluorine compound	antipyretic; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug
fluphenazine	[no description available]	medium	24	0	N-alkylpiperazine; organofluorine compound; phenothiazines	anticoronaviral agent; dopaminergic antagonist; phenothiazine antipsychotic drug
fluphenazine	[no description available]	medium	24	1	N-alkylpiperazine; organofluorine compound; phenothiazines	anticoronaviral agent; dopaminergic antagonist; phenothiazine antipsychotic drug
flumazenil	[no description available]	medium	18	0	ethyl ester; imidazobenzodiazepine; organofluorine compound	antidote to benzodiazepine poisoning; GABA antagonist
hydroxyzine	[no description available]	high	15	0	hydroxyether; monochlorobenzenes; N-alkylpiperazine	anticoronaviral agent; antipruritic drug; anxiolytic drug; dermatologic drug; H1-receptor antagonist
lidocaine	[no description available]	high	62	2	benzenes; monocarboxylic acid amide; tertiary amino compound	anti-arrhythmia drug; drug allergen; environmental contaminant; local anaesthetic; xenobiotic
lidocaine	[no description available]	high	62	0	benzenes; monocarboxylic acid amide; tertiary amino compound	anti-arrhythmia drug; drug allergen; environmental contaminant; local anaesthetic; xenobiotic
ici 118551	[no description available]	medium	1	0	indanes
indomethacin	[no description available]	medium	40	0	aromatic ether; indole-3-acetic acids; monochlorobenzenes; N-acylindole	analgesic; drug metabolite; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; environmental contaminant; gout suppressant; non-steroidal anti-inflammatory drug; xenobiotic metabolite; xenobiotic
1-methyl-3-isobutylxanthine	[no description available]	medium	5	0	3-isobutyl-1-methylxanthine
loperamide	[no description available]	medium	11	0	monocarboxylic acid amide; monochlorobenzenes; piperidines; tertiary alcohol	anticoronaviral agent; antidiarrhoeal drug; mu-opioid receptor agonist
mepivacaine	[no description available]	high	6	0	piperidinecarboxamide	drug allergen; local anaesthetic
benzoic acid [2-methyl-2-(propylamino)propyl] ester	[no description available]	medium	2	0	benzoate ester
metoprolol	[no description available]	high	42	1	aromatic ether; propanolamine; secondary alcohol; secondary amino compound	antihypertensive agent; beta-adrenergic antagonist; environmental contaminant; geroprotector; xenobiotic
metoprolol	[no description available]	high	42	0	aromatic ether; propanolamine; secondary alcohol; secondary amino compound	antihypertensive agent; beta-adrenergic antagonist; environmental contaminant; geroprotector; xenobiotic
mianserin	[no description available]	high	112	7	dibenzoazepine	adrenergic uptake inhibitor; alpha-adrenergic antagonist; antidepressant; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; geroprotector; H1-receptor antagonist; histamine agonist; sedative; serotonergic antagonist
mianserin	[no description available]	high	112	0	dibenzoazepine	adrenergic uptake inhibitor; alpha-adrenergic antagonist; antidepressant; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; geroprotector; H1-receptor antagonist; histamine agonist; sedative; serotonergic antagonist
nifedipine	[no description available]	medium	37	0	C-nitro compound; dihydropyridine; methyl ester	calcium channel blocker; human metabolite; tocolytic agent; vasodilator agent
nisoldipine	[no description available]	medium	11	0	C-nitro compound; dicarboxylic acids and O-substituted derivatives; diester; dihydropyridine; methyl ester
nitrendipine	[no description available]	medium	18	0	C-nitro compound; dicarboxylic acids and O-substituted derivatives; diester; dihydropyridine; ethyl ester; methyl ester	antihypertensive agent; calcium channel blocker; geroprotector; vasodilator agent
nortriptyline	[no description available]	high	293	15	organic tricyclic compound; secondary amine	adrenergic uptake inhibitor; analgesic; antidepressant; antineoplastic agent; apoptosis inducer; drug metabolite
nortriptyline	[no description available]	high	293	0	organic tricyclic compound; secondary amine	adrenergic uptake inhibitor; analgesic; antidepressant; antineoplastic agent; apoptosis inducer; drug metabolite
oxethazaine	[no description available]	medium	2	0	amino acid amide
benoxinate	[no description available]	medium	2	0	amino acid ester; benzoate ester; substituted aniline; tertiary amino compound	drug allergen; local anaesthetic; topical anaesthetic
papaverine	[no description available]	medium	21	0	benzylisoquinoline alkaloid; dimethoxybenzene; isoquinolines	antispasmodic drug; vasodilator agent
pentobarbital	[no description available]	medium	28	0	barbiturates	GABAA receptor agonist
pheniramine	[no description available]	medium	4	0	pyridines; tertiary amino compound
phenobarbital	[no description available]	high	53	1	barbiturates	anticonvulsant; drug allergen; excitatory amino acid antagonist; sedative
phenobarbital	[no description available]	high	53	0	barbiturates	anticonvulsant; drug allergen; excitatory amino acid antagonist; sedative
phenoxybenzamine	[no description available]	medium	106	0	aromatic amine
practolol	[no description available]	medium	10	0	acetamides; ethanolamines; propanolamine; secondary alcohol; secondary amino compound	anti-arrhythmia drug; beta-adrenergic antagonist
pramoxine	[no description available]	medium	2	0	aromatic ether; morpholines	local anaesthetic
prazosin	[no description available]	high	84	0	aromatic ether; furans; monocarboxylic acid amide; piperazines; quinazolines	alpha-adrenergic antagonist; antihypertensive agent; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor
prilocaine	[no description available]	medium	4	0	amino acid amide; monocarboxylic acid amide	anticonvulsant; local anaesthetic
proadifen	[no description available]	medium	31	0	diarylmethane
procainamide	[no description available]	medium	30	0	benzamides	anti-arrhythmia drug; platelet aggregation inhibitor; sodium channel blocker
procaine	[no description available]	high	17	0	benzoate ester; substituted aniline; tertiary amino compound	central nervous system depressant; drug allergen; local anaesthetic; peripheral nervous system drug
promazine	[no description available]	high	72	0	phenothiazines; tertiary amine	antiemetic; dopaminergic antagonist; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; H1-receptor antagonist; muscarinic antagonist; phenothiazine antipsychotic drug; serotonergic antagonist
promethazine	[no description available]	high	38	0	phenothiazines; tertiary amine	anti-allergic agent; anticoronaviral agent; antiemetic; antipruritic drug; H1-receptor antagonist; local anaesthetic; sedative
proxymetacaine	[no description available]	medium	1	0	benzoate ester
protriptyline	[no description available]	high	40	0	carbotricyclic compound	antidepressant
pyrilamine	[no description available]	high	13	0	aromatic ether; ethylenediamine derivative	H1-receptor antagonist
4-(3-butoxy-4-methoxybenzyl)-2-imidazolidinone	[no description available]	medium	2	0	methoxybenzenes
rolipram	[no description available]	high	15	1	pyrrolidin-2-ones	antidepressant; EC 3.1.4.* (phosphoric diester hydrolase) inhibitor
rolipram	[no description available]	high	15	0	pyrrolidin-2-ones	antidepressant; EC 3.1.4.* (phosphoric diester hydrolase) inhibitor
secobarbital	[no description available]	medium	6	0	barbiturates	anaesthesia adjuvant; GABA modulator; sedative
sotalol	[no description available]	high	22	0	ethanolamines; secondary alcohol; secondary amino compound; sulfonamide	anti-arrhythmia drug; beta-adrenergic antagonist; environmental contaminant; xenobiotic
spiperone	[no description available]	high	27	0	aromatic ketone; azaspiro compound; organofluorine compound; piperidines; tertiary amino compound	alpha-adrenergic antagonist; antipsychotic agent; dopaminergic antagonist; psychotropic drug; serotonergic antagonist
tetracaine	[no description available]	medium	15	0	benzoate ester; tertiary amino compound	local anaesthetic
trazodone	[no description available]	high	40	3	monochlorobenzenes; N-alkylpiperazine; N-arylpiperazine; triazolopyridine	adrenergic antagonist; antidepressant; anxiolytic drug; H1-receptor antagonist; sedative; serotonin uptake inhibitor
trazodone	[no description available]	high	40	0	monochlorobenzenes; N-alkylpiperazine; N-arylpiperazine; triazolopyridine	adrenergic antagonist; antidepressant; anxiolytic drug; H1-receptor antagonist; sedative; serotonin uptake inhibitor
trequinsin	[no description available]	medium	2	0	pyridopyrimidine
reserpine	[no description available]	high	371	2	alkaloid ester; methyl ester; yohimban alkaloid	adrenergic uptake inhibitor; antihypertensive agent; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; environmental contaminant; first generation antipsychotic; plant metabolite; xenobiotic
reserpine	[no description available]	high	371	0	alkaloid ester; methyl ester; yohimban alkaloid	adrenergic uptake inhibitor; antihypertensive agent; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; environmental contaminant; first generation antipsychotic; plant metabolite; xenobiotic
phentolamine	[no description available]	high	140	0	imidazoles; phenols; substituted aniline; tertiary amino compound	alpha-adrenergic antagonist; vasodilator agent
hexobendine	[no description available]	medium	1	0	trihydroxybenzoic acid
dichloroisoproterenol	[no description available]	medium	2	0
tetraethylammonium chloride	[no description available]	medium	1	0	organic chloride salt; quaternary ammonium salt	potassium channel blocker
tetrabenazine	[no description available]	medium	47	0	benzoquinolizine; cyclic ketone; tertiary amino compound
tetrabenazine	[no description available]	medium	47	1	benzoquinolizine; cyclic ketone; tertiary amino compound
piperoxan	[no description available]	medium	9	0
nifenalol	[no description available]	medium	1	0	C-nitro compound
brompheniramine	[no description available]	high	30	10	organobromine compound; pyridines	anti-allergic agent; H1-receptor antagonist
brompheniramine	[no description available]	high	30	0	organobromine compound; pyridines	anti-allergic agent; H1-receptor antagonist
propoxycaine	[no description available]	medium	1	0	benzoate ester
dimethisoquin	[no description available]	medium	2	0	isoquinolines
parethoxycaine	[no description available]	medium	1	0	benzoate ester
yohimbine	[no description available]	high	105	2	methyl 17-hydroxy-20xi-yohimban-16-carboxylate	alpha-adrenergic antagonist; dopamine receptor D2 antagonist; serotonergic antagonist
yohimbine	[no description available]	high	105	0	methyl 17-hydroxy-20xi-yohimban-16-carboxylate	alpha-adrenergic antagonist; dopamine receptor D2 antagonist; serotonergic antagonist
2-chloroadenosine	[no description available]	medium	4	0	purine nucleoside
prenylamine	[no description available]	medium	14	0	diarylmethane
bicuculline	[no description available]	medium	9	0	benzylisoquinoline alkaloid; isoquinoline alkaloid; isoquinolines	agrochemical; central nervous system stimulant; GABA-gated chloride channel antagonist; GABAA receptor antagonist; neurotoxin
hexylcaine	[no description available]	medium	1	0	benzoate ester
piperocaine	[no description available]	medium	1	0	benzoate ester
diperodon	[no description available]	medium	1	0	carbamate ester
cyclomethycaine	[no description available]	medium	1	0	benzoate ester
carcainium chloride	[no description available]	medium	1	0
azacyclonol	[no description available]	medium	3	0	diarylmethane
butoxamine	[no description available]	medium	1	0
dexpropranolol	[no description available]	medium	2	0	propranolol
iprindole	[no description available]	medium	42	0	indoles
iprindole	[no description available]	medium	42	1	indoles
carticaine	[no description available]	medium	1	0	thiophenecarboxylic acid
timolol	[no description available]	medium	26	0	timolol	anti-arrhythmia drug; antiglaucoma drug; antihypertensive agent; beta-adrenergic antagonist
butaclamol	[no description available]	medium	2	0	organic heteropentacyclic compound
etidocaine	[no description available]	medium	2	0	amino acid amide	local anaesthetic
diltiazem	[no description available]	medium	36	0	5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate	antihypertensive agent; calcium channel blocker; vasodilator agent
diltiazem	[no description available]	medium	36	1	5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate	antihypertensive agent; calcium channel blocker; vasodilator agent
Arbaclofen	[no description available]	medium	1	0	organonitrogen compound; organooxygen compound
colforsin	[no description available]	medium	22	0	acetate ester; cyclic ketone; labdane diterpenoid; organic heterotricyclic compound; tertiary alpha-hydroxy ketone; triol	adenylate cyclase agonist; anti-HIV agent; antihypertensive agent; plant metabolite; platelet aggregation inhibitor; protein kinase A agonist
opromazine	[no description available]	medium	1	0	phenothiazines
corynanthine	[no description available]	medium	1	0	yohimban alkaloid
phenylisopropyladenosine	[no description available]	medium	2	0	aromatic amine; benzenes; hydrocarbyladenosine; purine nucleoside; secondary amino compound	adenosine A1 receptor agonist; neuroprotective agent
w 7	[no description available]	medium	1	0
2-n-butyl-3-(dimethylamino)-5,6-methylenedioxyindene	[no description available]	medium	1	0
rac 109	[no description available]	medium	1	0
strychnine	[no description available]	high	8	0	monoterpenoid indole alkaloid; organic heteroheptacyclic compound	avicide; cholinergic antagonist; glycine receptor antagonist; neurotransmitter agent; rodenticide
quinidine	[no description available]	high	64	0	cinchona alkaloid	alpha-adrenergic antagonist; anti-arrhythmia drug; antimalarial; drug allergen; EC 1.14.13.181 (13-deoxydaunorubicin hydroxylase) inhibitor; EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor; muscarinic antagonist; P450 inhibitor; potassium channel blocker; sodium channel blocker
diethylstilbestrol	[no description available]	medium	8	0	olefinic compound; polyphenol	antifungal agent; antineoplastic agent; autophagy inducer; calcium channel blocker; carcinogenic agent; EC 1.1.1.146 (11beta-hydroxysteroid dehydrogenase) inhibitor; EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor; endocrine disruptor; xenoestrogen
rauwolscine	[no description available]	medium	2	0	methyl 17-hydroxy-20xi-yohimban-16-carboxylate
chlorprothixene	[no description available]	medium	25	0	chlorprothixene
chlorprothixene	[no description available]	medium	25	1	chlorprothixene
flunarizine	[no description available]	medium	5	0	diarylmethane
thiothixene	[no description available]	medium	7	0	N-methylpiperazine	anticoronaviral agent
cinnarizine	[no description available]	medium	5	0	diarylmethane; N-alkylpiperazine; olefinic compound	anti-allergic agent; antiemetic; calcium channel blocker; geroprotector; H1-receptor antagonist; histamine antagonist; muscarinic antagonist
quinine	[no description available]	medium	34	0	cinchona alkaloid	antimalarial; muscle relaxant; non-narcotic analgesic
codeine	[no description available]	high	18	0	morphinane alkaloid; organic heteropentacyclic compound	antitussive; drug allergen; environmental contaminant; opioid analgesic; opioid receptor agonist; prodrug; xenobiotic
morphine	[no description available]	high	91	3	morphinane alkaloid; organic heteropentacyclic compound; tertiary amino compound	anaesthetic; drug allergen; environmental contaminant; geroprotector; mu-opioid receptor agonist; opioid analgesic; plant metabolite; vasodilator agent; xenobiotic
morphine	[no description available]	high	91	0	morphinane alkaloid; organic heteropentacyclic compound; tertiary amino compound	anaesthetic; drug allergen; environmental contaminant; geroprotector; mu-opioid receptor agonist; opioid analgesic; plant metabolite; vasodilator agent; xenobiotic
levorphanol	[no description available]	medium	7	0	morphinane alkaloid
dextrorphan	[no description available]	medium	3	0	morphinane alkaloid
dextrorphan	[no description available]	medium	3	1	morphinane alkaloid
zimeldine	[no description available]	medium	90	0	styrenes
zimeldine	[no description available]	medium	90	17	styrenes
1-methyl-d-lysergic acid butanolamide	[no description available]	medium	7	0	ergot alkaloid; monocarboxylic acid amide	serotonergic antagonist; sympatholytic agent; vasoconstrictor agent
scopolamine hydrobromide	[no description available]	medium	40	0
scopolamine hydrobromide	[no description available]	medium	40	1
tacrine	[no description available]	medium	33	0	acridines; aromatic amine	EC 3.1.1.7 (acetylcholinesterase) inhibitor
velnacrine	[no description available]	medium	1	0	acridines
amfonelic acid	[no description available]	medium	3	0
fluoxetine	[no description available]	high	484	34	(trifluoromethyl)benzenes; aromatic ether; secondary amino compound
fluoxetine	[no description available]	high	484	0	(trifluoromethyl)benzenes; aromatic ether; secondary amino compound
nomifensine	[no description available]	medium	90	0	isoquinolines	dopamine uptake inhibitor
nomifensine	[no description available]	medium	90	1	isoquinolines	dopamine uptake inhibitor
sertraline	[no description available]	high	73	15	dichlorobenzene; secondary amino compound; tetralins	antidepressant; serotonin uptake inhibitor
sertraline	[no description available]	high	73	0	dichlorobenzene; secondary amino compound; tetralins	antidepressant; serotonin uptake inhibitor
diclofensine	[no description available]	medium	2	0
diclofensine	[no description available]	medium	2	1
mcn 5707	[no description available]	medium	1	0
mcn 5652	[no description available]	medium	2	0	isoquinolines
sch 23390	[no description available]	medium	5	0	benzazepine
pargyline	[no description available]	medium	114	0	aromatic amine
pargyline	[no description available]	medium	114	1	aromatic amine
pheniprazine	[no description available]	medium	2	0	amphetamines
suritozole	[no description available]	medium	2	0	triazoles
selegiline	[no description available]	medium	29	0	selegiline; terminal acetylenic compound	geroprotector
selegiline	[no description available]	medium	29	1	selegiline; terminal acetylenic compound	geroprotector
mdl 19660	[no description available]	medium	2	0
5-(4-chlorophenyl)-4h-1,2,4-triazole-3-thiol	[no description available]	medium	1	0	triazoles
viloxazine	[no description available]	medium	15	0	aromatic ether
viloxazine	[no description available]	medium	15	1	aromatic ether
milnacipran hydrochloride	[no description available]	medium	1	0	acetamides
1-(2-pyridinyl)piperazine	[no description available]	medium	2	0
3-phenylpropionic acid	[no description available]	medium	1	0	benzenes; monocarboxylic acid	antifungal agent; human metabolite; plant metabolite
gamma-aminobutyric acid	[no description available]	medium	46	0	amino acid zwitterion; gamma-amino acid; monocarboxylic acid	human metabolite; neurotransmitter; Saccharomyces cerevisiae metabolite; signalling molecule
acetic acid	[no description available]	medium	4	0	monocarboxylic acid	antimicrobial food preservative; Daphnia magna metabolite; food acidity regulator; protic solvent
citric acid, anhydrous	[no description available]	medium	1	0	tricarboxylic acid	antimicrobial agent; chelator; food acidity regulator; fundamental metabolite
2-aminoacetaldehyde	[no description available]	medium	1	0	amino aldehyde; omega-aminoaldehyde	Escherichia coli metabolite
phosphoglycolate	[no description available]	medium	1	0	carboxyalkyl phosphate	Escherichia coli metabolite; mouse metabolite
hexachlorocyclohexane	[no description available]	medium	4	0	chlorocyclohexane
oxalic acid	[no description available]	medium	1	0	alpha,omega-dicarboxylic acid	algal metabolite; human metabolite; plant metabolite
phenol	[no description available]	medium	6	0	phenols	antiseptic drug; disinfectant; human xenobiotic metabolite; mouse metabolite
phenethylamine	[no description available]	medium	6	0	alkaloid; aralkylamine; phenylethylamine	Escherichia coli metabolite; human metabolite; mouse metabolite
phosphoric acid	[no description available]	medium	1	0	phosphoric acids	algal metabolite; fertilizer; human metabolite; NMR chemical shift reference compound; solvent
tryptamine	[no description available]	medium	6	0	aminoalkylindole; aralkylamino compound; indole alkaloid; tryptamines	human metabolite; mouse metabolite; plant metabolite
alprenolol	[no description available]	high	39	0	secondary alcohol; secondary amino compound	anti-arrhythmia drug; antihypertensive agent; beta-adrenergic antagonist; sympatholytic agent
apraclonidine	[no description available]	medium	4	0	dichlorobenzene; guanidines; imidazolines	alpha-adrenergic agonist; antiglaucoma drug; beta-adrenergic agonist; diagnostic agent; ophthalmology drug
arecoline	[no description available]	medium	4	0	enoate ester; methyl ester; pyridine alkaloid; tetrahydropyridine	metabolite; muscarinic agonist
astemizole	[no description available]	high	21	0	benzimidazoles; piperidines	anti-allergic agent; anticoronaviral agent; H1-receptor antagonist
bromazepam	[no description available]	medium	9	0	organic molecular entity
carbinoxamine	[no description available]	medium	5	0	monochlorobenzenes; pyridines; tertiary amino compound	anti-allergic agent; antiparkinson drug; H1-receptor antagonist; muscarinic antagonist
carbofuran	[no description available]	medium	1	0	1-benzofurans; carbamate ester	acaricide; agrochemical; avicide; carbamate insecticide; EC 3.1.1.7 (acetylcholinesterase) inhibitor; EC 3.1.1.8 (cholinesterase) inhibitor; nematicide
clonidine	[no description available]	medium	241	0	clonidine; imidazoline
clonidine	[no description available]	medium	241	4	clonidine; imidazoline
cycloleucine	[no description available]	medium	1	0	non-proteinogenic alpha-amino acid	EC 2.5.1.6 (methionine adenosyltransferase) inhibitor
diclofenac	[no description available]	high	32	0	amino acid; aromatic amine; dichlorobenzene; monocarboxylic acid; secondary amino compound	antipyretic; drug allergen; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; environmental contaminant; non-narcotic analgesic; non-steroidal anti-inflammatory drug; xenobiotic
ddt	[no description available]	medium	2	0	benzenoid aromatic compound; chlorophenylethane; monochlorobenzenes; organochlorine insecticide	bridged diphenyl acaricide; carcinogenic agent; endocrine disruptor; persistent organic pollutant
valproic acid	[no description available]	medium	28	0	branched-chain fatty acid; branched-chain saturated fatty acid	anticonvulsant; antimanic drug; EC 3.5.1.98 (histone deacetylase) inhibitor; GABA agent; neuroprotective agent; psychotropic drug; teratogenic agent
domperidone	[no description available]	medium	18	0	benzimidazoles; heteroarylpiperidine	antiemetic; dopaminergic antagonist
flurbiprofen	[no description available]	medium	16	0	fluorobiphenyl; monocarboxylic acid	antipyretic; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug
fluspirilene	[no description available]	medium	5	0	diarylmethane
guanfacine	[no description available]	medium	12	0	acetamides
ibuprofen	[no description available]	high	31	0	monocarboxylic acid	antipyretic; cyclooxygenase 1 inhibitor; cyclooxygenase 2 inhibitor; drug allergen; environmental contaminant; geroprotector; non-narcotic analgesic; non-steroidal anti-inflammatory drug; radical scavenger; xenobiotic
ketanserin	[no description available]	high	28	0	aromatic ketone; organofluorine compound; piperidines; quinazolines	alpha-adrenergic antagonist; antihypertensive agent; cardiovascular drug; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; serotonergic antagonist
lorazepam	[no description available]	medium	21	0	benzodiazepine
mescaline	[no description available]	medium	11	0	methoxybenzenes; phenethylamine alkaloid; primary amino compound	hallucinogen
methadone	[no description available]	medium	47	0	benzenes; diarylmethane; ketone; tertiary amino compound
methadone	[no description available]	medium	47	11	benzenes; diarylmethane; ketone; tertiary amino compound
metharbital	[no description available]	medium	1	0	organic molecular entity
muscimol	[no description available]	medium	11	0	alkaloid; isoxazoles; primary amino compound	fungal metabolite; GABA agonist; oneirogen; psychotropic drug
naphazoline	[no description available]	medium	2	0	naphthalenes
nisoxetine	[no description available]	high	58	0	aromatic ether; secondary amino compound	adrenergic uptake inhibitor; antidepressant
oxotremorine	[no description available]	medium	14	0	N-alkylpyrrolidine
oxymetazoline	[no description available]	medium	12	0	carboxamidine; imidazolines; phenols	alpha-adrenergic agonist; nasal decongestant; sympathomimetic agent; vasoconstrictor agent
phenylbutazone	[no description available]	medium	19	0	pyrazolidines	antirheumatic drug; EC 1.1.1.184 [carbonyl reductase (NADPH)] inhibitor; metabolite; non-narcotic analgesic; non-steroidal anti-inflammatory drug; peripheral nervous system drug
phenylbutazone	[no description available]	medium	19	1	pyrazolidines	antirheumatic drug; EC 1.1.1.184 [carbonyl reductase (NADPH)] inhibitor; metabolite; non-narcotic analgesic; non-steroidal anti-inflammatory drug; peripheral nervous system drug
pipamperone	[no description available]	medium	2	0	aromatic ketone; bipiperidines; monocarboxylic acid amide; organofluorine compound; tertiary amino compound	dopaminergic antagonist; first generation antipsychotic; serotonergic antagonist
propranolol	[no description available]	medium	184	0	naphthalenes; propanolamine; secondary amine	anti-arrhythmia drug; antihypertensive agent; anxiolytic drug; beta-adrenergic antagonist; environmental contaminant; human blood serum metabolite; vasodilator agent; xenobiotic
propranolol	[no description available]	medium	184	3	naphthalenes; propanolamine; secondary amine	anti-arrhythmia drug; antihypertensive agent; anxiolytic drug; beta-adrenergic antagonist; environmental contaminant; human blood serum metabolite; vasodilator agent; xenobiotic
pyrimethamine	[no description available]	medium	9	0	aminopyrimidine; monochlorobenzenes	antimalarial; antiprotozoal drug; EC 1.5.1.3 (dihydrofolate reductase) inhibitor
trimethoprim	[no description available]	medium	31	0	aminopyrimidine; methoxybenzenes	antibacterial drug; diuretic; drug allergen; EC 1.5.1.3 (dihydrofolate reductase) inhibitor; environmental contaminant; xenobiotic
wb 4101	[no description available]	high	3	0	aromatic ether; benzodioxine; secondary amino compound	alpha-adrenergic antagonist
xylazine	[no description available]	high	8	0	1,3-thiazine; methylbenzene; secondary amino compound	alpha-adrenergic agonist; analgesic; emetic; muscle relaxant; sedative
corticosterone	[no description available]	medium	117	0	11beta-hydroxy steroid; 20-oxo steroid; 21-hydroxy steroid; 3-oxo-Delta(4) steroid; C21-steroid; glucocorticoid; primary alpha-hydroxy ketone	human metabolite; mouse metabolite
3,3',5-triiodothyroacetic acid	[no description available]	medium	1	0
thyroxine	[no description available]	medium	29	0	2-halophenol; iodophenol; L-phenylalanine derivative; non-proteinogenic L-alpha-amino acid; thyroxine zwitterion; thyroxine	antithyroid drug; human metabolite; mouse metabolite; thyroid hormone
thyroxine	[no description available]	medium	29	3	2-halophenol; iodophenol; L-phenylalanine derivative; non-proteinogenic L-alpha-amino acid; thyroxine zwitterion; thyroxine	antithyroid drug; human metabolite; mouse metabolite; thyroid hormone
carbachol	[no description available]	medium	25	0	ammonium salt; carbamate ester	cardiotonic drug; miotic; muscarinic agonist; nicotinic acetylcholine receptor agonist; non-narcotic analgesic
aldosterone	[no description available]	medium	10	0	11beta-hydroxy steroid; 18-oxo steroid; 20-oxo steroid; 21-hydroxy steroid; 3-oxo-Delta(4) steroid; C21-steroid hormone; mineralocorticoid; primary alpha-hydroxy ketone; steroid aldehyde	human metabolite; mouse metabolite
pilocarpine	[no description available]	medium	15	0	pilocarpine	antiglaucoma drug
pilocarpine	[no description available]	medium	15	1	pilocarpine	antiglaucoma drug
apomorphine	[no description available]	medium	80	0	aporphine alkaloid	alpha-adrenergic drug; antidyskinesia agent; antiparkinson drug; dopamine agonist; emetic; serotonergic drug
carbaryl	[no description available]	medium	1	0	carbamate ester; naphthalenes	acaricide; agrochemical; carbamate insecticide; EC 3.1.1.7 (acetylcholinesterase) inhibitor; EC 3.1.1.8 (cholinesterase) inhibitor; plant growth retardant
cytidine monophosphate	[no description available]	medium	1	0	cytidine 5'-phosphate; pyrimidine ribonucleoside 5'-monophosphate	Escherichia coli metabolite; human metabolite; mouse metabolite
medroxyprogesterone acetate	[no description available]	medium	4	0	20-oxo steroid; 3-oxo-Delta(4) steroid; acetate ester; corticosteroid; steroid ester	adjuvant; androgen; antineoplastic agent; antioxidant; female contraceptive drug; inhibitor; progestin; synthetic oral contraceptive
cordycepin	[no description available]	medium	1	0	3'-deoxyribonucleoside; adenosines	antimetabolite; nucleoside antibiotic
ethylamine	[no description available]	medium	4	0	primary aliphatic amine	human metabolite
tetramethylammonium	[no description available]	medium	1	0	quaternary ammonium ion
mephobarbital	[no description available]	medium	3	0	barbiturates	anticonvulsant
ketobemidone	[no description available]	medium	2	0	piperidines
cytisine	[no description available]	medium	1	0	alkaloid; bridged compound; lactam; organic heterotricyclic compound; secondary amino compound	nicotinic acetylcholine receptor agonist; phytotoxin; plant metabolite
bufotenin	[no description available]	medium	1	0	tertiary amine; tryptamine alkaloid	coral metabolite; hallucinogen
fructose-1,6-diphosphate	[no description available]	medium	1	0	D-fructofuranose 1,6-bisphosphate	mouse metabolite
dihydrotestosterone	[no description available]	medium	2	0	17beta-hydroxy steroid; 17beta-hydroxyandrostan-3-one; 3-oxo-5alpha-steroid	androgen; Daphnia magna metabolite; human metabolite; mouse metabolite
trimellitic acid	[no description available]	medium	1	0	tricarboxylic acid
pimozide	[no description available]	high	21	0	benzimidazoles; heteroarylpiperidine; organofluorine compound	antidyskinesia agent; dopaminergic antagonist; first generation antipsychotic; H1-receptor antagonist; serotonergic antagonist
benperidol	[no description available]	medium	4	0	aromatic ketone
benzetimide	[no description available]	medium	1	0	piperidines
acetylpyruvic acid	[no description available]	medium	1	0	beta-diketone; dioxo monocarboxylic acid	bacterial metabolite
metoprine	[no description available]	medium	1	0
coformycin	[no description available]	medium	1	0	coformycins	EC 3.5.4.4 (adenosine deaminase) inhibitor
pizotyline	[no description available]	medium	1	0	benzocycloheptathiophene	histamine antagonist; muscarinic antagonist; serotonergic antagonist
metergoline	[no description available]	medium	9	0	carbamate ester; ergoline alkaloid	dopamine agonist; geroprotector; serotonergic antagonist
metergoline	[no description available]	medium	9	1	carbamate ester; ergoline alkaloid	dopamine agonist; geroprotector; serotonergic antagonist
lofexidine	[no description available]	medium	1	0	aromatic ether; carboxamidine; dichlorobenzene; imidazoles	alpha-adrenergic agonist; antihypertensive agent
5-(2-cyclohexylidene-ethyl)-5-ethylbarbiturate	[no description available]	medium	1	0
indoramin	[no description available]	medium	11	0	tryptamines
indoramin	[no description available]	medium	11	1	tryptamines
penfluridol	[no description available]	medium	2	0	diarylmethane
tiamenidine	[no description available]	medium	1	0	organochlorine compound
sufentanil	[no description available]	medium	7	0	anilide; ether; piperidines; thiophenes	anaesthesia adjuvant; intravenous anaesthetic; mu-opioid receptor agonist; opioid analgesic
carfentanil	[no description available]	medium	1	0	methyl ester; piperidines; tertiary amino compound; tertiary carboxamide	mu-opioid receptor agonist; opioid analgesic; tranquilizing drug
fenclofenac	[no description available]	medium	3	0	aromatic ether
flutonidine	[no description available]	medium	1	0
tutin	[no description available]	medium	1	0	gamma-lactone
nicotine	[no description available]	medium	63	0	3-(1-methylpyrrolidin-2-yl)pyridine	anxiolytic drug; biomarker; immunomodulator; mitogen; neurotoxin; nicotinic acetylcholine receptor agonist; peripheral nervous system drug; phytogenic insecticide; plant metabolite; psychotropic drug; teratogenic agent; xenobiotic
5,6-dihydrouridine	[no description available]	medium	1	0	uridines	biomarker
methotrexate	[no description available]	medium	22	0	dicarboxylic acid; monocarboxylic acid amide; pteridines	abortifacient; antimetabolite; antineoplastic agent; antirheumatic drug; dermatologic drug; DNA synthesis inhibitor; EC 1.5.1.3 (dihydrofolate reductase) inhibitor; immunosuppressive agent
naproxen	[no description available]	high	27	0	methoxynaphthalene; monocarboxylic acid	antipyretic; cyclooxygenase 1 inhibitor; cyclooxygenase 2 inhibitor; drug allergen; environmental contaminant; gout suppressant; non-narcotic analgesic; non-steroidal anti-inflammatory drug; xenobiotic
camphora	[no description available]	medium	2	0	camphor
biotin	[no description available]	medium	7	0	biotins; vitamin B7	coenzyme; cofactor; Escherichia coli metabolite; fundamental metabolite; human metabolite; mouse metabolite; nutraceutical; prosthetic group; Saccharomyces cerevisiae metabolite
ouabain	[no description available]	medium	82	0	11alpha-hydroxy steroid; 14beta-hydroxy steroid; 5beta-hydroxy steroid; alpha-L-rhamnoside; cardenolide glycoside; steroid hormone	anti-arrhythmia drug; cardiotonic drug; EC 2.3.3.1 [citrate (Si)-synthase] inhibitor; EC 3.1.3.41 (4-nitrophenylphosphatase) inhibitor; EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor; EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor; ion transport inhibitor; plant metabolite
xylose 1-phosphate	[no description available]	medium	1	0	xylose phosphate
picrotoxinin	[no description available]	medium	1	0	epoxide; gamma-lactone; organic heteropentacyclic compound; picrotoxane sesquiterpenoid; tertiary alcohol	GABA antagonist; plant metabolite; serotonergic antagonist
1-(5'-phospho-beta-d-ribofuranosyl)barbituric acid	[no description available]	medium	1	0	pyrimidine ribonucleoside 5'-monophosphate
etorphine	[no description available]	medium	1	0	alcohol; morphinane alkaloid	opioid analgesic; opioid receptor agonist; sedative
dieldrin	[no description available]	medium	1	0	epoxide; organochlorine compound; organochlorine insecticide	carcinogenic agent; xenobiotic
benztropine	[no description available]	medium	42	0	diarylmethane
benztropine	[no description available]	medium	42	3	diarylmethane
tamoxifen	[no description available]	medium	21	0	stilbenoid; tertiary amino compound	angiogenesis inhibitor; antineoplastic agent; bone density conservation agent; EC 1.2.3.1 (aldehyde oxidase) inhibitor; EC 2.7.11.13 (protein kinase C) inhibitor; estrogen antagonist; estrogen receptor antagonist; estrogen receptor modulator
ketazocine	[no description available]	medium	2	0
dinoprostone	[no description available]	medium	9	0	prostaglandins E	human metabolite; mouse metabolite; oxytocic
dinoprost	[no description available]	medium	2	0	monocarboxylic acid; prostaglandins Falpha	human metabolite; mouse metabolite
alprostadil	[no description available]	medium	4	0	prostaglandins E	anticoagulant; human metabolite; platelet aggregation inhibitor; vasodilator agent
flupenthixol	[no description available]	medium	7	0	flupenthixol	dopaminergic antagonist
triprolidine	[no description available]	high	13	0	N-alkylpyrrolidine; olefinic compound; pyridines	H1-receptor antagonist
guanabenz	[no description available]	medium	10	0	dichlorobenzene
2-amino-4-methoxy-3-butenoic acid	[no description available]	medium	1	0
24,25-dihydroxyvitamin d 3	[no description available]	medium	1	0
dicumarol	[no description available]	medium	3	0	hydroxycoumarin	anticoagulant; EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor; Hsp90 inhibitor; vitamin K antagonist
warfarin	[no description available]	medium	30	0	benzenes; hydroxycoumarin; methyl ketone
oxypurinol	[no description available]	medium	2	0	pyrazolopyrimidine	drug metabolite; EC 1.17.3.2 (xanthine oxidase) inhibitor
allopurinol	[no description available]	medium	22	0	nucleobase analogue; organic heterobicyclic compound	antimetabolite; EC 1.17.3.2 (xanthine oxidase) inhibitor; gout suppressant; radical scavenger
benzene	[no description available]	medium	3	0	aromatic annulene; benzenes; volatile organic compound	carcinogenic agent; environmental contaminant; non-polar solvent
benzophenone	[no description available]	medium	1	0	benzophenones	photosensitizing agent; plant metabolite
mesoridazine	[no description available]	medium	11	0	phenothiazines; sulfoxide; tertiary amino compound	dopaminergic antagonist; first generation antipsychotic
perphenazine	[no description available]	medium	38	0	N-(2-hydroxyethyl)piperazine; N-alkylpiperazine; organochlorine compound; phenothiazines	antiemetic; dopaminergic antagonist; phenothiazine antipsychotic drug
perphenazine	[no description available]	medium	38	1	N-(2-hydroxyethyl)piperazine; N-alkylpiperazine; organochlorine compound; phenothiazines	antiemetic; dopaminergic antagonist; phenothiazine antipsychotic drug
prochlorperazine	[no description available]	high	16	0	N-alkylpiperazine; N-methylpiperazine; organochlorine compound; phenothiazines	alpha-adrenergic antagonist; antiemetic; cholinergic antagonist; dopamine receptor D2 antagonist; dopaminergic antagonist; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; first generation antipsychotic
tilorone	[no description available]	medium	6	0	aromatic ether; diether; fluoren-9-ones; tertiary amino compound	anti-inflammatory agent; antineoplastic agent; antiviral agent; interferon inducer; nicotinic acetylcholine receptor agonist
nitrobenzene	[no description available]	medium	4	0	nitroarene; nitrobenzenes
anisole	[no description available]	medium	4	0	monomethoxybenzene	plant metabolite
chlorobenzene	[no description available]	medium	3	0	monochlorobenzenes	solvent
acridines	[no description available]	medium	6	0	acridines; mancude organic heterotricyclic parent; polycyclic heteroarene	genotoxin
dextropropoxyphene	[no description available]	medium	11	0	1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate	mu-opioid receptor agonist; opioid analgesic
fluanisone	[no description available]	medium	1	0	aromatic ketone
acetophenazine	[no description available]	medium	3	0	N-(2-hydroxyethyl)piperazine; N-alkylpiperazine; phenothiazines	phenothiazine antipsychotic drug
alaproclate	[no description available]	medium	10	0	alpha-amino acid ester
cpp 199	[no description available]	medium	5	0
zimeldine	[no description available]	medium	1	0
tetraethylammonium	[no description available]	medium	13	0	quaternary ammonium ion
tetramethylammonium chloride	[no description available]	medium	5	0	organic molecular entity
tetrapentylammonium	[no description available]	medium	3	0	quaternary ammonium ion
1-methyl-4-phenylpyridinium	[no description available]	medium	21	0	pyridinium ion	apoptosis inducer; herbicide; human xenobiotic metabolite; neurotoxin
n-methylnicotinamide	[no description available]	medium	9	0	pyridinecarboxamide	metabolite
metiprenaline	[no description available]	medium	4	0
penicillin v	[no description available]	medium	3	0	1,1'-diethyl-2,2'-cyanine; quinolines
cyanine 863	[no description available]	medium	3	0
vanoxerine	[no description available]	medium	53	0	ether; N-alkylpiperazine; organofluorine compound; tertiary amino compound	dopamine uptake inhibitor
mazindol	[no description available]	medium	30	0	organic molecular entity
mazindol	[no description available]	medium	30	1	organic molecular entity
paroxetine	[no description available]	high	113	13	aromatic ether; benzodioxoles; organofluorine compound; piperidines	antidepressant; anxiolytic drug; hepatotoxic agent; P450 inhibitor; serotonin uptake inhibitor
paroxetine	[no description available]	high	113	0	aromatic ether; benzodioxoles; organofluorine compound; piperidines	antidepressant; anxiolytic drug; hepatotoxic agent; P450 inhibitor; serotonin uptake inhibitor
5-methoxytryptamine	[no description available]	medium	4	0	aromatic ether; primary amino compound; tryptamines	5-hydroxytryptamine 2A receptor agonist; 5-hydroxytryptamine 2B receptor agonist; 5-hydroxytryptamine 2C receptor agonist; antioxidant; cardioprotective agent; human metabolite; mouse metabolite; neuroprotective agent; radiation protective agent; serotonergic agonist
clonazepam	[no description available]	medium	16	0	1,4-benzodiazepinone; monochlorobenzenes	anticonvulsant; anxiolytic drug; GABA modulator
clonazepam	[no description available]	medium	16	1	1,4-benzodiazepinone; monochlorobenzenes	anticonvulsant; anxiolytic drug; GABA modulator
flurazepam	[no description available]	medium	6	0	1,4-benzodiazepinone; monofluorobenzenes; organochlorine compound; tertiary amino compound	anticonvulsant; anxiolytic drug; GABAA receptor agonist; sedative
kainic acid	[no description available]	medium	6	0	dicarboxylic acid; L-proline derivative; non-proteinogenic L-alpha-amino acid; pyrrolidinecarboxylic acid	antinematodal drug; excitatory amino acid agonist
n-methylaspartate	[no description available]	high	17	0	amino dicarboxylic acid; D-alpha-amino acid; D-aspartic acid derivative; secondary amino compound	neurotransmitter agent
phorbol 12,13-dibutyrate	[no description available]	medium	3	0	butyrate ester; phorbol ester; tertiary alpha-hydroxy ketone
D-alanine	[no description available]	medium	1	0	alanine zwitterion; alanine; D-alpha-amino acid	EC 4.3.1.15 (diaminopropionate ammonia-lyase) inhibitor; Escherichia coli metabolite; human metabolite
5'-n-methylcarboxamideadenosine	[no description available]	medium	1	0
tert-butylbicyclophosphorothionate	[no description available]	medium	1	0	organic thiophosphate
methoctramine	[no description available]	medium	1	0	hydrochloride	muscarinic antagonist
alpha-amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid	[no description available]	medium	1	0
leukotriene b4	[no description available]	medium	1	0	dihydroxy monocarboxylic acid; hydroxy polyunsaturated fatty acid; leukotriene; long-chain fatty acid	human metabolite; mouse metabolite; plant metabolite; vasoconstrictor agent
leukotriene d4	[no description available]	medium	2	0	dipeptide; leukotriene; organic sulfide	bronchoconstrictor agent; human metabolite; mouse metabolite
naloxone	[no description available]	medium	46	0	morphinane alkaloid; organic heteropentacyclic compound; tertiary alcohol	antidote to opioid poisoning; central nervous system depressant; mu-opioid receptor antagonist
naloxone	[no description available]	medium	46	1	morphinane alkaloid; organic heteropentacyclic compound; tertiary alcohol	antidote to opioid poisoning; central nervous system depressant; mu-opioid receptor antagonist
u-44619	[no description available]	medium	1	0
choline	[no description available]	medium	23	0	cholines	allergen; Daphnia magna metabolite; Escherichia coli metabolite; human metabolite; mouse metabolite; neurotransmitter; nutrient; plant metabolite; Saccharomyces cerevisiae metabolite
1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine	[no description available]	medium	14	0	methylpyridines; phenylpyridine; tetrahydropyridine	neurotoxin
guanidine	[no description available]	medium	6	0	carboxamidine; guanidines; one-carbon compound
acebutolol	[no description available]	medium	22	0	aromatic amide; ethanolamines; ether; monocarboxylic acid amide; propanolamine; secondary amino compound	anti-arrhythmia drug; antihypertensive agent; beta-adrenergic antagonist; sympathomimetic agent
amantadine	[no description available]	medium	45	0	adamantanes; primary aliphatic amine	analgesic; antiparkinson drug; antiviral drug; dopaminergic agent; NMDA receptor antagonist; non-narcotic analgesic
amantadine	[no description available]	medium	45	8	adamantanes; primary aliphatic amine	analgesic; antiparkinson drug; antiviral drug; dopaminergic agent; NMDA receptor antagonist; non-narcotic analgesic
disopyramide	[no description available]	medium	20	0	monocarboxylic acid amide; pyridines; tertiary amino compound	anti-arrhythmia drug
midazolam	[no description available]	medium	25	0	imidazobenzodiazepine; monofluorobenzenes; organochlorine compound	anticonvulsant; antineoplastic agent; anxiolytic drug; apoptosis inducer; central nervous system depressant; GABAA receptor agonist; general anaesthetic; muscle relaxant; sedative
midazolam	[no description available]	medium	25	1	imidazobenzodiazepine; monofluorobenzenes; organochlorine compound	anticonvulsant; antineoplastic agent; anxiolytic drug; apoptosis inducer; central nervous system depressant; GABAA receptor agonist; general anaesthetic; muscle relaxant; sedative
vecuronium	[no description available]	medium	2	0	acetate ester; androstane; quaternary ammonium ion	drug allergen; muscle relaxant; neuromuscular agent; nicotinic antagonist
desoxycorticosterone	[no description available]	medium	10	0	20-oxo steroid; 21-hydroxy steroid; 3-oxo-Delta(4) steroid; mineralocorticoid; primary alpha-hydroxy ketone	human metabolite; mouse metabolite
methamphetamine	[no description available]	medium	36	0	amphetamines; secondary amine	central nervous system stimulant; environmental contaminant; neurotoxin; psychotropic drug; xenobiotic
methamphetamine	[no description available]	medium	36	1	amphetamines; secondary amine	central nervous system stimulant; environmental contaminant; neurotoxin; psychotropic drug; xenobiotic
7-hydroxy-2-n,n-dipropylaminotetralin	[no description available]	medium	3	0	tetralins
trimeprazine	[no description available]	medium	6	0	phenothiazines
3-aminofluoranthene	[no description available]	medium	1	0
dexchlorpheniramine	[no description available]	medium	3	0	chlorphenamine
rimcazole	[no description available]	medium	1	0	carbazoles
alpha-(4-fluorophenyl)-4-(5-fluoro-2-pyrimidinyl)-1-piperazine butanol	[no description available]	medium	1	0	N-arylpiperazine
dexchlorpheniramine	[no description available]	medium	1	0	chlorphenamine
sk&f-38393	[no description available]	medium	2	0	1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
amoxapine	[no description available]	high	17	0	dibenzooxazepine	adrenergic uptake inhibitor; antidepressant; dopaminergic antagonist; geroprotector; serotonin uptake inhibitor
loxapine	[no description available]	medium	9	0	dibenzooxazepine	antipsychotic agent; dopaminergic antagonist
maprotiline	[no description available]	medium	85	0	anthracenes
maprotiline	[no description available]	medium	85	2	anthracenes
trimipramine	[no description available]	high	32	1	dibenzoazepine; tertiary amino compound	antidepressant; environmental contaminant; xenobiotic
trimipramine	[no description available]	high	32	0	dibenzoazepine; tertiary amino compound	antidepressant; environmental contaminant; xenobiotic
trausabun	[no description available]	medium	1	0	anthracenes
amineptin	[no description available]	high	9	0	amino acid; carbocyclic fatty acid; carbotricyclic compound; secondary amino compound	antidepressant; dopamine uptake inhibitor
quinupramine	[no description available]	medium	1	0	dibenzooxazepine
dothiepin	[no description available]	medium	1	0	dothiepin
betaine	[no description available]	medium	6	0	amino-acid betaine; glycine derivative	fundamental metabolite
carnitine	[no description available]	medium	6	0	amino-acid betaine	human metabolite; mouse metabolite
thiamine	[no description available]	medium	9	0	primary alcohol; vitamin B1	Escherichia coli metabolite; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite
tetrahexylammonium	[no description available]	medium	1	0
propionylcarnitine	[no description available]	medium	1	0	O-acylcarnitine	analgesic; antirheumatic drug; cardiotonic drug; human metabolite; peripheral nervous system drug
acetylcarnitine	[no description available]	medium	1	0	O-acetylcarnitine; saturated fatty acyl-L-carnitine	human metabolite; Saccharomyces cerevisiae metabolite
5-dimethylamiloride	[no description available]	medium	1	0
amiloride	[no description available]	medium	18	0	aromatic amine; guanidines; organochlorine compound; pyrazines	diuretic; sodium channel blocker
4-hydroxybenzoic acid	[no description available]	medium	3	0	monohydroxybenzoic acid	algal metabolite; plant metabolite
benzoic acid	[no description available]	medium	5	0	benzoic acids	algal metabolite; antimicrobial food preservative; drug allergen; EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor; EC 3.1.1.3 (triacylglycerol lipase) inhibitor; human xenobiotic metabolite; plant metabolite
benzyl alcohol	[no description available]	medium	3	0	benzyl alcohols	antioxidant; fragrance; metabolite; solvent
butyric acid	[no description available]	medium	3	0	fatty acid 4:0; straight-chain saturated fatty acid	human urinary metabolite; Mycoplasma genitalium metabolite
salicylic acid	[no description available]	medium	17	0	monohydroxybenzoic acid	algal metabolite; antifungal agent; antiinfective agent; EC 1.11.1.11 (L-ascorbate peroxidase) inhibitor; keratolytic drug; plant hormone; plant metabolite
gallic acid	[no description available]	medium	4	0	trihydroxybenzoic acid	antineoplastic agent; antioxidant; apoptosis inducer; astringent; cyclooxygenase 2 inhibitor; EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor; geroprotector; human xenobiotic metabolite; plant metabolite
octanoic acid	[no description available]	medium	1	0	medium-chain fatty acid; straight-chain saturated fatty acid	antibacterial agent; Escherichia coli metabolite; human metabolite
4-aminophenol	[no description available]	medium	2	0	aminophenol	allergen; metabolite
hydroquinone	[no description available]	medium	2	0	benzenediol; hydroquinones	antioxidant; carcinogenic agent; cofactor; Escherichia coli metabolite; human xenobiotic metabolite; mouse metabolite; skin lightening agent
methanol	[no description available]	medium	5	0	alkyl alcohol; one-carbon compound; primary alcohol; volatile organic compound	amphiprotic solvent; Escherichia coli metabolite; fuel; human metabolite; mouse metabolite; Mycoplasma genitalium metabolite
n,n-dimethylaniline	[no description available]	medium	2	0	dimethylaniline; tertiary amine
4-nitrophenol	[no description available]	medium	3	0	4-nitrophenols	human xenobiotic metabolite; mouse metabolite
pyrogallol	[no description available]	medium	12	0	benzenetriol; phenolic donor	plant metabolite
tryptophan	[no description available]	medium	2	0	alpha-amino acid; amino acid zwitterion; aminoalkylindole; aromatic amino acid; polar amino acid	Daphnia magna metabolite
vanillin	[no description available]	medium	1	0	benzaldehydes; monomethoxybenzene; phenols	anti-inflammatory agent; anticonvulsant; antioxidant; flavouring agent; plant metabolite
catechin	[no description available]	medium	1	0	hydroxyflavan
menthol	[no description available]	medium	1	0	p-menthane monoterpenoid; secondary alcohol	volatile oil component
2-aminofluorene	[no description available]	medium	1	0
homovanillic acid	[no description available]	medium	30	0	guaiacols; monocarboxylic acid	human metabolite; mouse metabolite
homovanillic acid	[no description available]	medium	30	6	guaiacols; monocarboxylic acid	human metabolite; mouse metabolite
6-hydroxymelatonin	[no description available]	medium	5	0	acetamides; tryptamines	metabolite; mouse metabolite
6-hydroxymelatonin	[no description available]	medium	5	2	acetamides; tryptamines	metabolite; mouse metabolite
oxyquinoline	[no description available]	medium	2	0	monohydroxyquinoline	antibacterial agent; antifungal agrochemical; antiseptic drug; iron chelator
acetaminophen	[no description available]	medium	34	0	acetamides; phenols	antipyretic; cyclooxygenase 1 inhibitor; cyclooxygenase 2 inhibitor; cyclooxygenase 3 inhibitor; environmental contaminant; ferroptosis inducer; geroprotector; hepatotoxic agent; human blood serum metabolite; non-narcotic analgesic; non-steroidal anti-inflammatory drug; xenobiotic
acetaminophen	[no description available]	medium	34	1	acetamides; phenols	antipyretic; cyclooxygenase 1 inhibitor; cyclooxygenase 2 inhibitor; cyclooxygenase 3 inhibitor; environmental contaminant; ferroptosis inducer; geroprotector; hepatotoxic agent; human blood serum metabolite; non-narcotic analgesic; non-steroidal anti-inflammatory drug; xenobiotic
aspirin	[no description available]	high	31	0	benzoic acids; phenyl acetates; salicylates	anticoagulant; antipyretic; cyclooxygenase 1 inhibitor; cyclooxygenase 2 inhibitor; drug allergen; EC 1.1.1.188 (prostaglandin-F synthase) inhibitor; geroprotector; non-narcotic analgesic; non-steroidal anti-inflammatory drug; plant activator; platelet aggregation inhibitor; prostaglandin antagonist; teratogenic agent
beta-naphthoflavone	[no description available]	medium	3	0	extended flavonoid; naphtho-gamma-pyrone; organic heterotricyclic compound	aryl hydrocarbon receptor agonist
bumetanide	[no description available]	medium	16	0	amino acid; benzoic acids; sulfonamide	diuretic; EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor
ciprofibrate	[no description available]	medium	7	0	cyclopropanes; monocarboxylic acid; organochlorine compound	antilipemic drug
clofibrate	[no description available]	medium	12	0	aromatic ether; ethyl ester; monochlorobenzenes	anticholesteremic drug; antilipemic drug; geroprotector; PPARalpha agonist
clofibric acid	[no description available]	medium	1	0	aromatic ether; monocarboxylic acid; monochlorobenzenes	anticholesteremic drug; antilipemic drug; antineoplastic agent; herbicide; marine xenobiotic metabolite; PPARalpha agonist
4-chloro-N-(2,6-dimethyl-1-piperidinyl)-3-sulfamoylbenzamide	[no description available]	medium	3	0	sulfonamide
4-cresol	[no description available]	medium	3	0	cresol	Escherichia coli metabolite; human metabolite; uremic toxin
danthron	[no description available]	medium	1	0	dihydroxyanthraquinone	apoptosis inducer; plant metabolite
dapsone	[no description available]	medium	12	0	substituted aniline; sulfone	anti-inflammatory drug; antiinfective agent; antimalarial; leprostatic drug
decanoic acid	[no description available]	medium	1	0	medium-chain fatty acid; straight-chain saturated fatty acid	algal metabolite; anti-inflammatory agent; antibacterial agent; human metabolite; plant metabolite; volatile oil component
diflunisal	[no description available]	medium	13	0	monohydroxybenzoic acid; organofluorine compound	non-narcotic analgesic; non-steroidal anti-inflammatory drug
doxylamine	[no description available]	medium	4	0	pyridines; tertiary amine	anti-allergic agent; antiemetic; antitussive; cholinergic antagonist; H1-receptor antagonist; histamine antagonist; sedative
emodin	[no description available]	medium	1	0	trihydroxyanthraquinone	antineoplastic agent; laxative; plant metabolite; tyrosine kinase inhibitor
ethacrynic acid	[no description available]	medium	10	0	aromatic ether; aromatic ketone; dichlorobenzene; monocarboxylic acid	EC 2.5.1.18 (glutathione transferase) inhibitor; ion transport inhibitor; loop diuretic
fenoprofen	[no description available]	medium	8	0	monocarboxylic acid	antipyretic; cyclooxygenase 1 inhibitor; cyclooxygenase 2 inhibitor; drug allergen; non-narcotic analgesic; non-steroidal anti-inflammatory drug
berotek	[no description available]	medium	9	0	resorcinols; secondary alcohol; secondary amino compound	beta-adrenergic agonist; bronchodilator agent; sympathomimetic agent; tocolytic agent
fluorescite	[no description available]	medium	7	0	benzoic acids; cyclic ketone; hydroxy monocarboxylic acid; organic heterotricyclic compound; phenols; xanthene dye	fluorescent dye; radioopaque medium
furosemide	[no description available]	medium	37	0	chlorobenzoic acid; furans; sulfonamide	environmental contaminant; loop diuretic; xenobiotic
ketoprofen	[no description available]	medium	28	0	benzophenones; oxo monocarboxylic acid	antipyretic; drug allergen; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; environmental contaminant; non-steroidal anti-inflammatory drug; xenobiotic
ketotifen	[no description available]	medium	7	0	cyclic ketone; olefinic compound; organic heterotricyclic compound; organosulfur heterocyclic compound; piperidines; tertiary amino compound	anti-asthmatic drug; H1-receptor antagonist
labetalol	[no description available]	high	26	1	benzamides; benzenes; phenols; primary carboxamide; salicylamides; secondary alcohol; secondary amino compound
labetalol	[no description available]	high	26	0	benzamides; benzenes; phenols; primary carboxamide; salicylamides; secondary alcohol; secondary amino compound
lamotrigine	[no description available]	high	12	1	1,2,4-triazines; dichlorobenzene; primary arylamine	anticonvulsant; antidepressant; antimanic drug; calcium channel blocker; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; environmental contaminant; excitatory amino acid antagonist; geroprotector; non-narcotic analgesic; xenobiotic
lamotrigine	[no description available]	high	12	0	1,2,4-triazines; dichlorobenzene; primary arylamine	anticonvulsant; antidepressant; antimanic drug; calcium channel blocker; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; environmental contaminant; excitatory amino acid antagonist; geroprotector; non-narcotic analgesic; xenobiotic
lauric acid	[no description available]	medium	1	0	medium-chain fatty acid; straight-chain saturated fatty acid	algal metabolite; antibacterial agent; plant metabolite
losartan	[no description available]	medium	12	0	biphenylyltetrazole; imidazoles	angiotensin receptor antagonist; anti-arrhythmia drug; antihypertensive agent; endothelin receptor antagonist
meperidine	[no description available]	medium	13	0	ethyl ester; piperidinecarboxylate ester; tertiary amino compound	antispasmodic drug; kappa-opioid receptor agonist; mu-opioid receptor agonist; opioid analgesic
mesalamine	[no description available]	medium	5	0	amino acid; aromatic amine; monocarboxylic acid; monohydroxybenzoic acid; phenols	non-steroidal anti-inflammatory drug
mexiletine	[no description available]	medium	20	0	aromatic ether; primary amino compound	anti-arrhythmia drug
mitoxantrone	[no description available]	medium	6	0	dihydroxyanthraquinone	analgesic; antineoplastic agent
oxazepam	[no description available]	medium	19	0	1,4-benzodiazepinone; organochlorine compound	anxiolytic drug; environmental contaminant; xenobiotic
oxyphenbutazone	[no description available]	medium	6	0	phenols; pyrazolidines	antimicrobial agent; antineoplastic agent; antipyretic; drug metabolite; gout suppressant; non-narcotic analgesic; non-steroidal anti-inflammatory drug; xenobiotic metabolite
aminosalicylic acid	[no description available]	medium	8	0	aminobenzoic acid; phenols	antitubercular agent
phenolphthalein	[no description available]	medium	3	0	phenols
phenolsulfonphthalein	[no description available]	medium	1	0	2,1-benzoxathiole; arenesulfonate ester; phenols; sultone	acid-base indicator; diagnostic agent; two-colour indicator
probenecid	[no description available]	medium	24	0	benzoic acids; sulfonamide	uricosuric drug
propofol	[no description available]	medium	9	0	phenols	anticonvulsant; antiemetic; intravenous anaesthetic; radical scavenger; sedative
propyl gallate	[no description available]	medium	1	0	trihydroxybenzoic acid
1,2,5,8-tetrahydroxy anthraquinone	[no description available]	medium	1	0	tetrahydroxyanthraquinone	EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor
salicylamide	[no description available]	medium	2	0	phenols; salicylamides	antirheumatic drug; non-narcotic analgesic
sulfadimethoxine	[no description available]	medium	3	0	aromatic ether; pyrimidines; substituted aniline; sulfonamide antibiotic; sulfonamide	antiinfective agent; antimicrobial agent; drug allergen; environmental contaminant; xenobiotic
sulfathiazole	[no description available]	medium	3	0	1,3-thiazoles; substituted aniline; sulfonamide antibiotic; sulfonamide	antiinfective agent; drug allergen; EC 2.5.1.15 (dihydropteroate synthase) inhibitor; environmental contaminant; xenobiotic
sulfinpyrazone	[no description available]	medium	9	0	pyrazolidines; sulfoxide	uricosuric drug
suprofen	[no description available]	medium	6	0	aromatic ketone; monocarboxylic acid; thiophenes	antirheumatic drug; drug allergen; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug; peripheral nervous system drug
temazepam	[no description available]	medium	4	0	benzodiazepine
terfenadine	[no description available]	medium	22	0	diarylmethane
thonzylamine	[no description available]	medium	1	0	methoxybenzenes
tiaprofenic acid	[no description available]	medium	2	0	aromatic ketone; monocarboxylic acid; thiophenes	drug allergen; non-steroidal anti-inflammatory drug
triflupromazine	[no description available]	medium	13	0	organofluorine compound; phenothiazines; tertiary amine	anticoronaviral agent; antiemetic; dopaminergic antagonist; first generation antipsychotic
tripelennamine	[no description available]	medium	11	0	aromatic amine
zomepirac	[no description available]	medium	3	0	aromatic ketone; monocarboxylic acid; monochlorobenzenes; pyrroles	cardiovascular drug; non-steroidal anti-inflammatory drug
estriol	[no description available]	medium	3	0	16alpha-hydroxy steroid; 17beta-hydroxy steroid; 3-hydroxy steroid	estrogen; human metabolite; human xenobiotic metabolite; mouse metabolite
2-aminophenol	[no description available]	medium	1	0	aminophenol	bacterial metabolite
tetrahydrocortisol	[no description available]	medium	1	0	11beta-hydroxy steroid; 17alpha-hydroxy steroid; 20-oxo steroid; 21-hydroxy steroid; 3alpha-hydroxy steroid; glucocorticoid; primary alpha-hydroxy ketone; tertiary alpha-hydroxy ketone
prednisone	[no description available]	medium	18	0	11-oxo steroid; 17alpha-hydroxy steroid; 20-oxo steroid; 21-hydroxy steroid; 3-oxo-Delta(1),Delta(4)-steroid; C21-steroid; glucocorticoid; primary alpha-hydroxy ketone; tertiary alpha-hydroxy ketone	adrenergic agent; anti-inflammatory drug; antineoplastic agent; immunosuppressive agent; prodrug
tetrahydrocortisone	[no description available]	medium	1	0	21-hydroxy steroid
estrone	[no description available]	medium	8	0	17-oxo steroid; 3-hydroxy steroid; phenolic steroid; phenols	antineoplastic agent; bone density conservation agent; estrogen; human metabolite; mouse metabolite
androsterone	[no description available]	medium	1	0	17-oxo steroid; 3alpha-hydroxy steroid; androstanoid; C19-steroid	androgen; anticonvulsant; human blood serum metabolite; human metabolite; human urinary metabolite; mouse metabolite; pheromone
etiocholanolone	[no description available]	medium	1	0	17-oxo steroid; 3alpha-hydroxy steroid; androstanoid	human metabolite; mouse metabolite
dehydroepiandrosterone	[no description available]	medium	1	0	17-oxo steroid; 3beta-hydroxy-Delta(5)-steroid; androstanoid	androgen; human metabolite; mouse metabolite
hydroxyacetylaminofluorene	[no description available]	medium	1	0	2-acetamidofluorenes
triiodothyronine	[no description available]	medium	45	0	2-halophenol; amino acid zwitterion; iodophenol; iodothyronine	human metabolite; mouse metabolite; thyroid hormone
triiodothyronine	[no description available]	medium	45	4	2-halophenol; amino acid zwitterion; iodophenol; iodothyronine	human metabolite; mouse metabolite; thyroid hormone
benz(a)anthracene	[no description available]	medium	1	0	ortho-fused polycyclic arene; tetraphenes
chloramphenicol	[no description available]	medium	25	0	C-nitro compound; carboxamide; diol; organochlorine compound	antibacterial drug; antimicrobial agent; Escherichia coli metabolite; geroprotector; Mycoplasma genitalium metabolite; protein synthesis inhibitor
ethinyl estradiol	[no description available]	medium	13	0	17-hydroxy steroid; 3-hydroxy steroid; terminal acetylenic compound	xenoestrogen
ethinyl estradiol	[no description available]	medium	13	1	17-hydroxy steroid; 3-hydroxy steroid; terminal acetylenic compound	xenoestrogen
aniline	[no description available]	medium	4	0	anilines; primary arylamine
norethindrone	[no description available]	medium	9	0	17beta-hydroxy steroid; 3-oxo-Delta(4) steroid; terminal acetylenic compound; tertiary alcohol	progestin; synthetic oral contraceptive
norethindrone	[no description available]	medium	9	1	17beta-hydroxy steroid; 3-oxo-Delta(4) steroid; terminal acetylenic compound; tertiary alcohol	progestin; synthetic oral contraceptive
norethynodrel	[no description available]	medium	1	0	oxo steroid
17-alpha-hydroxyprogesterone	[no description available]	medium	1	0	17alpha-hydroxy-C21-steroid; 17alpha-hydroxy steroid; tertiary alpha-hydroxy ketone	human metabolite; metabolite; mouse metabolite; progestin
ampicillin	[no description available]	medium	9	0	beta-lactam antibiotic; penicillin allergen; penicillin	antibacterial drug
alizarin	[no description available]	medium	1	0	dihydroxyanthraquinone	chromophore; dye; plant metabolite
linalool	[no description available]	medium	1	0	monoterpenoid; tertiary alcohol	antimicrobial agent; fragrance; plant metabolite; volatile oil component
1,4-dihydroxyanthraquinone	[no description available]	medium	1	0	dihydroxyanthraquinone	dye
cyclizine	[no description available]	medium	5	0	N-alkylpiperazine	antiemetic; central nervous system depressant; cholinergic antagonist; H1-receptor antagonist; local anaesthetic
2,6-dihydroxyanthraquinone	[no description available]	medium	1	0	dihydroxyanthraquinone	antimutagen; plant metabolite
9,10-anthraquinone	[no description available]	medium	1	0	anthraquinone
thymol	[no description available]	medium	3	0	monoterpenoid; phenols	volatile oil component
1-naphthol	[no description available]	medium	3	0	naphthol	genotoxin; human xenobiotic metabolite
2-aminodiphenyl	[no description available]	medium	1	0
2-phenylphenol	[no description available]	medium	1	0	hydroxybiphenyls	antifungal agrochemical; environmental food contaminant
quinoline	[no description available]	medium	5	0	azaarene; mancude organic heterobicyclic parent; ortho-fused heteroarene; quinolines
2-naphthylamine	[no description available]	medium	1	0	naphthylamine	carcinogenic agent
4-biphenylamine	[no description available]	medium	1	0	aminobiphenyl	carcinogenic agent
4-phenylphenol	[no description available]	medium	1	0	hydroxybiphenyls
benzidine	[no description available]	medium	3	0	biphenyls; substituted aniline	carcinogenic agent
4,4'-dihydroxybiphenyl	[no description available]	medium	1	0	hydroxybiphenyls
propylparaben	[no description available]	medium	2	0	benzoate ester; paraben; phenols	antifungal agent; antimicrobial agent
butylphen	[no description available]	medium	3	0	phenols	allergen
methylparaben	[no description available]	medium	2	0	paraben	antifungal agent; antimicrobial food preservative; neuroprotective agent; plant metabolite
4-isopropylphenol	[no description available]	medium	1	0	phenols	flavouring agent
4-hydroxyacetophenone	[no description available]	medium	1	0	monohydroxyacetophenone	fungal metabolite; mouse metabolite; plant metabolite
4-benzylphenol	[no description available]	medium	1	0
2-ethylhexanol	[no description available]	medium	1	0	primary alcohol	plant metabolite; volatile oil component
2,2,2-trichloroethanol	[no description available]	medium	1	0	chloroethanol	mouse metabolite
anthrarufin	[no description available]	medium	1	0	dihydroxyanthraquinone
2-toluic acid	[no description available]	medium	1	0	methylbenzoic acid	xenobiotic metabolite
ethyl-p-hydroxybenzoate	[no description available]	medium	2	0	ethyl ester; paraben	antifungal agent; antimicrobial food preservative; phytoestrogen; plant metabolite
3-tert-butyl-4-hydroxyanisole	[no description available]	medium	1	0	aromatic ether; phenols	antioxidant; human xenobiotic metabolite
1-naphthylamine	[no description available]	medium	31	0	naphthylamine	human xenobiotic metabolite
1-naphthylamine	[no description available]	medium	31	8	naphthylamine	human xenobiotic metabolite
2-naphthol	[no description available]	medium	6	0	naphthol	antinematodal drug; genotoxin; human urinary metabolite; human xenobiotic metabolite; mouse metabolite; radical scavenger
shikimic acid	[no description available]	medium	1	0	alpha,beta-unsaturated monocarboxylic acid; cyclohexenecarboxylic acid; hydroxy monocarboxylic acid	Escherichia coli metabolite; plant metabolite; Saccharomyces cerevisiae metabolite
citronellol	[no description available]	medium	1	0	monoterpenoid	plant metabolite
hexanoic acid	[no description available]	medium	2	0	medium-chain fatty acid; straight-chain saturated fatty acid	human metabolite; plant metabolite
pregnenolone	[no description available]	medium	2	0	20-oxo steroid; 3beta-hydroxy-Delta(5)-steroid; C21-steroid	human metabolite; mouse metabolite
ditiocarb	[no description available]	medium	5	0	dithiocarbamic acids	chelator; copper chelator
mequinol	[no description available]	medium	2	0	methoxybenzenes; phenols	metabolite
catechin	[no description available]	medium	1	0	catechin	antioxidant; plant metabolite
phenetidine	[no description available]	medium	1	0	aromatic ether; primary amino compound; substituted aniline	drug metabolite
4-hydroxyphenobarbital	[no description available]	medium	1	0	barbiturates
lithocholic acid	[no description available]	medium	3	0	bile acid; C24-steroid; monohydroxy-5beta-cholanic acid	geroprotector; human metabolite; mouse metabolite
chenodeoxycholic acid	[no description available]	medium	5	0	bile acid; C24-steroid; dihydroxy-5beta-cholanic acid	human metabolite; mouse metabolite
epitestosterone	[no description available]	medium	1	0	17alpha-hydroxy steroid; 3-oxo-Delta(4) steroid; androstanoid	androgen antagonist; human metabolite
chrysophanic acid	[no description available]	medium	1	0	dihydroxyanthraquinone	anti-inflammatory agent; antiviral agent; plant metabolite
carvacrol	[no description available]	medium	1	0	botanical anti-fungal agent; p-menthane monoterpenoid; phenols	agrochemical; antimicrobial agent; flavouring agent; TRPA1 channel agonist; volatile oil component
androstenediol	[no description available]	medium	2	0	17beta-hydroxy steroid; 3beta-hydroxy-Delta(5)-steroid	androgen; human metabolite; mouse metabolite; radiation protective agent
1,2,3,4-tetrahydro-1-naphthalenol	[no description available]	medium	1	0
4-iodophenol	[no description available]	medium	2	0	iodophenol
myristic acid	[no description available]	medium	1	0	long-chain fatty acid; straight-chain saturated fatty acid	algal metabolite; Daphnia magna metabolite; EC 3.1.1.1 (carboxylesterase) inhibitor; human metabolite
4-methyl-1-(1-methylethyl)-3-cyclohexen-1-ol	[no description available]	medium	1	0	terpineol; tertiary alcohol	anti-inflammatory agent; antibacterial agent; antineoplastic agent; antioxidant; antiparasitic agent; apoptosis inducer; plant metabolite; volatile oil component
3-hydroxyflavone	[no description available]	medium	1	0	flavonols; monohydroxyflavone
6-hydroxyquinoline	[no description available]	medium	1	0	monohydroxyquinoline
3-hydroxybiphenyl	[no description available]	medium	1	0	hydroxybiphenyls
diphenylamine	[no description available]	medium	2	0	aromatic amine; bridged diphenyl fungicide; secondary amino compound	antifungal agrochemical; antioxidant; carotogenesis inhibitor; EC 1.3.99.29 [phytoene desaturase (zeta-carotene-forming)] inhibitor; ferroptosis inhibitor; radical scavenger
alpha-naphthoflavone	[no description available]	medium	3	0	extended flavonoid; naphtho-gamma-pyrone; organic heterotricyclic compound	aryl hydrocarbon receptor agonist; aryl hydrocarbon receptor antagonist; EC 1.14.14.14 (aromatase) inhibitor
4-propylphenol	[no description available]	medium	1	0	alkylbenzene
hexafluoroisopropanol	[no description available]	medium	1	0	organofluorine compound; secondary alcohol	drug metabolite
d-alpha tocopherol	[no description available]	medium	4	0	alpha-tocopherol	algal metabolite; antiatherogenic agent; anticoagulant; antioxidant; antiviral agent; EC 2.7.11.13 (protein kinase C) inhibitor; immunomodulator; micronutrient; nutraceutical; plant metabolite
fenchol	[no description available]	medium	1	0
4-n-Butylphenol	[no description available]	medium	1	0	phenols
4-hydroxyazobenzene	[no description available]	medium	1	0
4-nitrothiophenolate	[no description available]	medium	1	0
5 alpha-androstane-3 alpha,17 beta-diol	[no description available]	medium	1	0	androstane-3alpha,17beta-diol	Daphnia magna metabolite; human metabolite
menthol	[no description available]	medium	1	0	p-menthan-3-ol	antipruritic drug; antispasmodic drug; antitussive
hydroxyphenytoin	[no description available]	medium	1	0	imidazolidine-2,4-dione; phenols	metabolite
mono-(2-ethylhexyl)phthalate	[no description available]	medium	1	0	phthalic acid monoester
1-naphthalenemethanol	[no description available]	medium	1	0	naphthylmethanol	mouse metabolite
butylated hydroxyanisole	[no description available]	medium	1	0
3-hydroxybenzo(a)pyrene	[no description available]	medium	1	0	ortho- and peri-fused polycyclic arene
4-n-Pentylphenol	[no description available]	medium	1	0	phenols
9-hydroxybenzo(a)pyrene	[no description available]	medium	1	0	ortho- and peri-fused polycyclic arene
daunorubicin	[no description available]	medium	4	0	aminoglycoside antibiotic; anthracycline; p-quinones; tetracenequinones	antineoplastic agent; bacterial metabolite
n-phenylethanolamine	[no description available]	medium	1	0	aralkylamine
4-ethylphenol	[no description available]	medium	1	0	phenols	fungal xenobiotic metabolite
ursodeoxycholic acid	[no description available]	medium	5	0	bile acid; C24-steroid; dihydroxy-5beta-cholanic acid	human metabolite; mouse metabolite
pregnanolone	[no description available]	medium	4	0	3-hydroxy-5beta-pregnan-20-one; 3alpha-hydroxy steroid	human metabolite; intravenous anaesthetic; sedative
pregnanolone	[no description available]	medium	4	1	3-hydroxy-5beta-pregnan-20-one; 3alpha-hydroxy steroid	human metabolite; intravenous anaesthetic; sedative
butylated hydroxytoluene	[no description available]	medium	3	0	phenols	antioxidant; ferroptosis inhibitor; food additive; geroprotector
zidovudine	[no description available]	medium	22	0	azide; pyrimidine 2',3'-dideoxyribonucleoside	antimetabolite; antiviral drug; HIV-1 reverse transcriptase inhibitor
6-hydroxybenzo(a)pyrene	[no description available]	medium	1	0	ortho- and peri-fused polycyclic arene
dexibuprofen	[no description available]	medium	1	0	ibuprofen	non-narcotic analgesic; non-steroidal anti-inflammatory drug
benoxaprofen	[no description available]	medium	7	0	1,3-benzoxazoles; monocarboxylic acid; monochlorobenzenes	antipsoriatic; antipyretic; EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor; hepatotoxic agent; nephrotoxin; non-narcotic analgesic; non-steroidal anti-inflammatory drug; protein kinase C agonist
2-hydroxybenzo(a)pyrene	[no description available]	medium	1	0	ortho- and peri-fused polycyclic arene
octyl gallate	[no description available]	medium	1	0	gallate ester	food antioxidant; hypoglycemic agent; plant metabolite
4-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol	[no description available]	medium	1	0	stilbenoid
2',7'-dichlorofluorescein	[no description available]	medium	1	0	2-benzofurans	fluorochrome
16-hydroxytestosterone	[no description available]	medium	1	0	16alpha-hydroxy steroid; 17beta-hydroxy steroid; 3-oxo-Delta(4) steroid; androstanoid; C19-steroid; diol; secondary alcohol	androgen
2-methoxyestradiol	[no description available]	medium	2	0	17beta-hydroxy steroid; 3-hydroxy steroid	angiogenesis modulating agent; antimitotic; antineoplastic agent; human metabolite; metabolite; mouse metabolite
5,6,7,8-tetrahydro-1-naphthol	[no description available]	medium	1	0	tetralins
alfatradiol	[no description available]	medium	1	0	17alpha-hydroxy steroid; 3-hydroxy steroid; estradiol	estrogen; geroprotector
4-hydroxyquinoline	[no description available]	medium	1	0	monohydroxyquinoline; quinolone
17-alpha-hydroxypregnenolone	[no description available]	medium	1	0	17alpha-hydroxy-C21-steroid; 17alpha-hydroxy steroid; 3beta-hydroxy-Delta(5)-steroid; hydroxypregnenolone; tertiary alpha-hydroxy ketone	human metabolite; mouse metabolite
5-(3-hydroxyphenyl)-5-phenylhydantoin	[no description available]	medium	1	0
7-amino-4-methylcoumarin	[no description available]	medium	1	0	7-aminocoumarins	fluorochrome
11-hydroxyprogesterone, (11alpha)-isomer	[no description available]	medium	1	0	11alpha-hydroxy steroid; 20-oxo steroid; 3-oxo-Delta(4) steroid
brexanolone	[no description available]	medium	1	0	3-hydroxy-5alpha-pregnan-20-one	antidepressant; GABA modulator; human metabolite; intravenous anaesthetic; sedative
3,5-diiodothyronine, (l)-isomer	[no description available]	medium	1	0	phenylalanine derivative
harmol hydrochloride	[no description available]	medium	1	0
diosgenin	[no description available]	medium	1	0	3beta-sterol; hexacyclic triterpenoid; sapogenin; spiroketal	antineoplastic agent; antiviral agent; apoptosis inducer; metabolite
sarsasapogenin, (3beta,5alpha,25r)-isomer	[no description available]	medium	1	0	sapogenin	gout suppressant; plant metabolite
3 alpha,17 alpha-dihydroxy-5 beta-pregnan-20-one	[no description available]	medium	1	0	17alpha-hydroxy steroid; 20-oxo steroid; 3alpha-hydroxy steroid; C21-steroid; corticosteroid hormone	human urinary metabolite
2-methoxyestriol	[no description available]	medium	1	0
2-hydroxyamino-1-methyl-6-phenylimidazo(4,5-b)pyridine	[no description available]	medium	1	0	hydroxylamine; imidazopyridine	carcinogenic agent; genotoxin; human xenobiotic metabolite; mouse metabolite; mutagen; neurotoxin; rat metabolite
ecopipam	[no description available]	medium	2	0	benzazepine
ibuprofen, (r)-isomer	[no description available]	medium	2	0	ibuprofen
11-hydroxytestosterone	[no description available]	medium	1	0	11beta-hydroxy steroid; 17beta-hydroxy steroid; 3-oxo-Delta(4) steroid; androstanoid; C19-steroid	bacterial xenobiotic metabolite; human xenobiotic metabolite; marine metabolite
norbuprenorphine	[no description available]	medium	1	0	phenanthrenes
benzo(a)pyrene-3,6-quinol	[no description available]	medium	1	0
cortolone	[no description available]	medium	1	0	21-hydroxy steroid
carbocysteine	[no description available]	medium	2	0	L-cysteine thioether; non-proteinogenic L-alpha-amino acid	mucolytic
cholic acid	[no description available]	medium	3	0	12alpha-hydroxy steroid; 3alpha-hydroxy steroid; 7alpha-hydroxy steroid; bile acid; C24-steroid; trihydroxy-5beta-cholanic acid	human metabolite; mouse metabolite
5 alpha-androstane-3 beta,17 beta-diol	[no description available]	medium	1	0	17beta-hydroxy steroid; 3beta-hydroxy steroid; androstane-3,17-diol	Daphnia magna metabolite; human metabolite
cortol	[no description available]	medium	1	0	21-hydroxy steroid
21-hydroxypregnenolone	[no description available]	medium	1	0	21-hydroxy steroid; hydroxypregnenolone; primary alpha-hydroxy ketone	mouse metabolite
2-hydroxyestradiol	[no description available]	medium	1	0	17beta-hydroxy steroid; 2-hydroxy steroid	carcinogenic agent; human metabolite; metabolite; mouse metabolite; prodrug
epietiocholanolone	[no description available]	medium	1	0	17-oxo steroid; 3beta-hydroxy steroid; androstanoid	androgen; animal metabolite; human blood serum metabolite; mouse metabolite; rat metabolite
naringenin	[no description available]	medium	3	0	(2S)-flavan-4-one; naringenin	expectorant; plant metabolite
2-hydroxyestrone	[no description available]	medium	1	0	2-hydroxy steroid; catechols	human metabolite
epiandrosterone	[no description available]	medium	1	0	17-oxo steroid; 3beta-hydroxy steroid; androstanoid	androgen; human metabolite
naringin	[no description available]	medium	2	0	(2S)-flavan-4-one; 4'-hydroxyflavanones; dihydroxyflavanone; disaccharide derivative; neohesperidoside	anti-inflammatory agent; antineoplastic agent; metabolite
1-alpha-terpineol	[no description available]	medium	1	0	alpha-terpineol	plant metabolite
diprenorphine	[no description available]	medium	2	0	morphinane alkaloid
ergosterol	[no description available]	medium	1	0	3beta-hydroxy-Delta(5)-steroid; 3beta-sterol; ergostanoid; phytosterols	fungal metabolite; Saccharomyces cerevisiae metabolite
tretinoin	[no description available]	medium	10	0	retinoic acid; vitamin A	anti-inflammatory agent; antineoplastic agent; antioxidant; AP-1 antagonist; human metabolite; keratolytic drug; retinoic acid receptor agonist; retinoid X receptor agonist; signalling molecule
retinol	[no description available]	medium	3	0	retinol; vitamin A	human metabolite; mouse metabolite; plant metabolite
ferulic acid	[no description available]	medium	1	0	ferulic acids	anti-inflammatory agent; antioxidant; apoptosis inhibitor; cardioprotective agent; MALDI matrix material; plant metabolite
mycophenolic acid	[no description available]	medium	2	0	2-benzofurans; gamma-lactone; monocarboxylic acid; phenols	anticoronaviral agent; antimicrobial agent; antineoplastic agent; EC 1.1.1.205 (IMP dehydrogenase) inhibitor; environmental contaminant; immunosuppressive agent; mycotoxin; Penicillium metabolite; xenobiotic
geraniol	[no description available]	medium	1	0	3,7-dimethylocta-2,6-dien-1-ol; monoterpenoid; primary alcohol	allergen; fragrance; plant metabolite; volatile oil component
dienestrol	[no description available]	medium	1	0
captax	[no description available]	medium	1	0	aryl thiol; benzothiazoles	carcinogenic agent; metabolite
chlorogenic acid	[no description available]	medium	1	0	cinnamate ester; tannin	food component; plant metabolite
digitoxigenin	[no description available]	medium	1	0	14beta-hydroxy steroid; 3beta-hydroxy steroid
quercetin	[no description available]	medium	8	0	7-hydroxyflavonol; pentahydroxyflavone	antibacterial agent; antineoplastic agent; antioxidant; Aurora kinase inhibitor; chelator; EC 1.10.99.2 [ribosyldihydronicotinamide dehydrogenase (quinone)] inhibitor; geroprotector; phytoestrogen; plant metabolite; protein kinase inhibitor; radical scavenger
bilirubin	[no description available]	medium	8	0	biladienes; dicarboxylic acid	antioxidant; human metabolite; mouse metabolite
apigenin	[no description available]	medium	2	0	trihydroxyflavone	antineoplastic agent; metabolite
scopoletin	[no description available]	medium	1	0	hydroxycoumarin	plant growth regulator; plant metabolite
hymecromone	[no description available]	medium	1	0	hydroxycoumarin	antineoplastic agent; hyaluronic acid synthesis inhibitor
vitamin d 2	[no description available]	medium	6	0	hydroxy seco-steroid; seco-ergostane; vitamin D	bone density conservation agent; nutraceutical; plant metabolite; rodenticide
cholecalciferol	[no description available]	medium	1	0	D3 vitamins; hydroxy seco-steroid; seco-cholestane; secondary alcohol; steroid hormone	geroprotector; human metabolite
esculetin	[no description available]	medium	1	0	hydroxycoumarin	antioxidant; plant metabolite; ultraviolet filter
7-hydroxycoumarin	[no description available]	medium	1	0	hydroxycoumarin	fluorescent probe; food component; plant metabolite
baicalein	[no description available]	medium	1	0	trihydroxyflavone	angiogenesis inhibitor; anti-inflammatory agent; antibacterial agent; anticoronaviral agent; antifungal agent; antineoplastic agent; antioxidant; apoptosis inducer; EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor; EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor; EC 4.1.1.17 (ornithine decarboxylase) inhibitor; ferroptosis inhibitor; geroprotector; hormone antagonist; plant metabolite; prostaglandin antagonist; radical scavenger
chrysin	[no description available]	medium	2	0	7-hydroxyflavonol; dihydroxyflavone	anti-inflammatory agent; antineoplastic agent; antioxidant; EC 2.7.11.18 (myosin-light-chain kinase) inhibitor; hepatoprotective agent; plant metabolite
fisetin	[no description available]	medium	1	0	3'-hydroxyflavonoid; 7-hydroxyflavonol; tetrahydroxyflavone	anti-inflammatory agent; antioxidant; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; geroprotector; metabolite; plant metabolite
galangin	[no description available]	medium	2	0	7-hydroxyflavonol; trihydroxyflavone	antimicrobial agent; EC 3.1.1.3 (triacylglycerol lipase) inhibitor; plant metabolite
4-hydroxyestradiol	[no description available]	medium	1	0	4-hydroxy steroid	metabolite
isotretinoin	[no description available]	medium	7	0	retinoic acid	antineoplastic agent; keratolytic drug; teratogenic agent
hyodeoxycholic acid	[no description available]	medium	1	0	5beta-cholanic acids; 6alpha,20xi-murideoxycholic acid; bile acid; C24-steroid	human metabolite; mouse metabolite
hydromorphone	[no description available]	medium	3	0	morphinane alkaloid; organic heteropentacyclic compound	mu-opioid receptor agonist; opioid analgesic
nalmefene	[no description available]	medium	6	0	morphinane alkaloid
nalorphine	[no description available]	medium	2	0	morphinane alkaloid
oxycodone	[no description available]	medium	7	0	organic heteropentacyclic compound; semisynthetic derivative	antitussive; mu-opioid receptor agonist; opioid analgesic
oxymorphone	[no description available]	medium	3	0	morphinane alkaloid
6alpha-hydroxy-17beta-estradiol	[no description available]	medium	1	0	6alpha-hydroxy steroid
nalbuphine	[no description available]	medium	6	0	organic heteropentacyclic compound	mu-opioid receptor antagonist; opioid analgesic
cinnamyl alcohol	[no description available]	medium	1	0	cinnamyl alcohol	plant metabolite
naltrexone	[no description available]	medium	27	0	cyclopropanes; morphinane-like compound; organic heteropentacyclic compound	antidote to opioid poisoning; central nervous system depressant; environmental contaminant; mu-opioid receptor antagonist; xenobiotic
normorphine	[no description available]	medium	2	0	morphinane alkaloid
naltrindole benzofuran	[no description available]	medium	1	0	morphinane alkaloid
naltrindole	[no description available]	medium	4	0	isoquinolines
19-hydroxycholesterol	[no description available]	medium	1	0	cholestanoid
borneol	[no description available]	medium	1	0	borneol
norcodeine	[no description available]	medium	2	0	morphinane alkaloid
4-hydroxyestrone	[no description available]	medium	1	0	17-oxo steroid; 3-hydroxy steroid; 4-hydroxy steroid; catechols; phenolic steroid	carcinogenic agent; estrogen; human urinary metabolite
11 beta-hydroxyandrosterone	[no description available]	medium	1	0	3-hydroxy steroid	androgen
2-hydroxyestriol	[no description available]	medium	1	0
novobiocin	[no description available]	medium	6	0	carbamate ester; ether; hexoside; hydroxycoumarin; monocarboxylic acid amide; monosaccharide derivative; phenols	antibacterial agent; antimicrobial agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; Escherichia coli metabolite; hepatoprotective agent
tetracycline	[no description available]	medium	19	0
4-hydroxycoumarin	[no description available]	medium	1	0	hydroxycoumarin
rifampin	[no description available]	medium	17	0	cyclic ketal; hydrazone; N-iminopiperazine; N-methylpiperazine; rifamycins; semisynthetic derivative; zwitterion	angiogenesis inhibitor; antiamoebic agent; antineoplastic agent; antitubercular agent; DNA synthesis inhibitor; EC 2.7.7.6 (RNA polymerase) inhibitor; Escherichia coli metabolite; geroprotector; leprostatic drug; neuroprotective agent; pregnane X receptor agonist; protein synthesis inhibitor
norclozapine	[no description available]	medium	7	0	dibenzodiazepine; organochlorine compound; piperazines	delta-opioid receptor agonist; metabolite; serotonergic antagonist
urea	[no description available]	medium	8	0	isourea; monocarboxylic acid amide; one-carbon compound	Daphnia magna metabolite; Escherichia coli metabolite; fertilizer; flour treatment agent; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite
antipyrine	[no description available]	medium	32	0	pyrazolone	antipyretic; cyclooxygenase 3 inhibitor; environmental contaminant; non-narcotic analgesic; non-steroidal anti-inflammatory drug; xenobiotic
atenolol	[no description available]	medium	47	0	ethanolamines; monocarboxylic acid amide; propanolamine	anti-arrhythmia drug; antihypertensive agent; beta-adrenergic antagonist; environmental contaminant; sympatholytic agent; xenobiotic
foscarnet	[no description available]	medium	8	0	carboxylic acid; one-carbon compound; phosphonic acids	antiviral drug; geroprotector; HIV-1 reverse transcriptase inhibitor; sodium-dependent Pi-transporter inhibitor
hydrochlorothiazide	[no description available]	medium	18	0	benzothiadiazine; organochlorine compound; sulfonamide	antihypertensive agent; diuretic; environmental contaminant; xenobiotic
oxprenolol	[no description available]	medium	15	0	aromatic ether
pindolol	[no description available]	medium	40	0	indoles; secondary amine	antiglaucoma drug; antihypertensive agent; beta-adrenergic antagonist; serotonergic antagonist; vasodilator agent
sulfasalazine	[no description available]	medium	20	0
sulpiride	[no description available]	high	36	1	benzamides; N-alkylpyrrolidine; sulfonamide	antidepressant; antiemetic; antipsychotic agent; dopaminergic antagonist
sulpiride	[no description available]	high	36	0	benzamides; N-alkylpyrrolidine; sulfonamide	antidepressant; antiemetic; antipsychotic agent; dopaminergic antagonist
terbutaline	[no description available]	medium	19	0	phenylethanolamines; resorcinols	anti-asthmatic drug; beta-adrenergic agonist; bronchodilator agent; EC 3.1.1.7 (acetylcholinesterase) inhibitor; hypoglycemic agent; sympathomimetic agent; tocolytic agent
tranexamic acid	[no description available]	medium	7	0	amino acid
leucine	[no description available]	medium	9	0	amino acid zwitterion; L-alpha-amino acid; leucine; proteinogenic amino acid; pyruvate family amino acid	algal metabolite; Escherichia coli metabolite; human metabolite; mouse metabolite; plant metabolite; Saccharomyces cerevisiae metabolite
mannitol	[no description available]	medium	13	0	mannitol	allergen; antiglaucoma drug; compatible osmolytes; Escherichia coli metabolite; food anticaking agent; food bulking agent; food humectant; food stabiliser; food thickening agent; hapten; metabolite; osmotic diuretic; sweetening agent
lactulose	[no description available]	medium	6	0	glycosylfructose	gastrointestinal drug; laxative
amoxicillin	[no description available]	medium	20	0	penicillin allergen; penicillin	antibacterial drug
raffinose	[no description available]	medium	2	0	raffinose family oligosaccharide; trisaccharide	mouse metabolite; plant metabolite; Saccharomyces cerevisiae metabolite
alprazolam	[no description available]	medium	37	0	organochlorine compound; triazolobenzodiazepine	anticonvulsant; anxiolytic drug; GABA agonist; muscle relaxant; sedative; xenobiotic
alprazolam	[no description available]	medium	37	5	organochlorine compound; triazolobenzodiazepine	anticonvulsant; anxiolytic drug; GABA agonist; muscle relaxant; sedative; xenobiotic
cetirizine	[no description available]	medium	10	0	ether; monocarboxylic acid; monochlorobenzenes; piperazines	anti-allergic agent; environmental contaminant; H1-receptor antagonist; xenobiotic
ciprofloxacin	[no description available]	medium	21	0	aminoquinoline; cyclopropanes; fluoroquinolone antibiotic; N-arylpiperazine; quinolinemonocarboxylic acid; quinolone antibiotic; quinolone; zwitterion	antibacterial drug; antiinfective agent; antimicrobial agent; DNA synthesis inhibitor; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; environmental contaminant; topoisomerase IV inhibitor; xenobiotic
clobazam	[no description available]	medium	3	0	1,4-benzodiazepinone; organochlorine compound	anticonvulsant; anxiolytic drug; GABA modulator
deferiprone	[no description available]	medium	1	0	4-pyridones	iron chelator; protective agent
nordazepam	[no description available]	medium	9	0	1,4-benzodiazepinone; organochlorine compound	anticonvulsant; anxiolytic drug; GABA modulator; human metabolite; sedative
ebastine	[no description available]	medium	4	0	organic molecular entity
enoxacin	[no description available]	medium	20	0	1,8-naphthyridine derivative; amino acid; fluoroquinolone antibiotic; monocarboxylic acid; N-arylpiperazine; quinolone antibiotic	antibacterial drug; DNA synthesis inhibitor
fleroxacin	[no description available]	medium	8	0	difluorobenzene; fluoroquinolone antibiotic; monocarboxylic acid; N-alkylpiperazine; quinolines	antibacterial drug; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; topoisomerase IV inhibitor
lomefloxacin	[no description available]	medium	25	0	fluoroquinolone antibiotic; N-arylpiperazine; quinolinemonocarboxylic acid; quinolone antibiotic; quinolone	antimicrobial agent; antitubercular agent; photosensitizing agent
loratadine	[no description available]	medium	15	0	benzocycloheptapyridine; ethyl ester; N-acylpiperidine; organochlorine compound; tertiary carboxamide	anti-allergic agent; cholinergic antagonist; geroprotector; H1-receptor antagonist
mefloquine hydrochloride	[no description available]	medium	6	0	organofluorine compound; piperidines; quinolines; secondary alcohol
norfloxacin	[no description available]	medium	22	0	fluoroquinolone antibiotic; N-arylpiperazine; quinolinemonocarboxylic acid; quinolone antibiotic; quinolone	antibacterial drug; DNA synthesis inhibitor; environmental contaminant; xenobiotic
ofloxacin	[no description available]	medium	49	0	3-oxo monocarboxylic acid; N-arylpiperazine; N-methylpiperazine; organofluorine compound; oxazinoquinoline
pirenzepine	[no description available]	medium	11	0	pyridobenzodiazepine	anti-ulcer drug; antispasmodic drug; muscarinic antagonist
ranitidine	[no description available]	medium	28	0	aralkylamine
levodopa	[no description available]	medium	41	0	amino acid zwitterion; dopa; L-tyrosine derivative; non-proteinogenic L-alpha-amino acid	allelochemical; antidyskinesia agent; antiparkinson drug; dopaminergic agent; hapten; human metabolite; mouse metabolite; neurotoxin; plant growth retardant; plant metabolite; prodrug
levodopa	[no description available]	medium	41	2	amino acid zwitterion; dopa; L-tyrosine derivative; non-proteinogenic L-alpha-amino acid	allelochemical; antidyskinesia agent; antiparkinson drug; dopaminergic agent; hapten; human metabolite; mouse metabolite; neurotoxin; plant growth retardant; plant metabolite; prodrug
carbidopa	[no description available]	medium	4	0	catechols; hydrate; hydrazines; monocarboxylic acid	antidyskinesia agent; antiparkinson drug; dopaminergic agent; EC 4.1.1.28 (aromatic-L-amino-acid decarboxylase) inhibitor
tiotidine	[no description available]	medium	4	0	thiazoles
pefloxacin	[no description available]	medium	7	0	fluoroquinolone antibiotic; monocarboxylic acid; N-alkylpiperazine; N-arylpiperazine; quinolone antibiotic; quinolone	antibacterial drug; antiinfective agent; DNA synthesis inhibitor
temelastine	[no description available]	medium	2	0	pyrimidone
difloxacin	[no description available]	medium	2	0	fluoroquinolone antibiotic; monocarboxylic acid; monofluorobenzenes; N-alkylpiperazine; N-arylpiperazine; quinolone antibiotic; quinolone	antibacterial drug; Mycoplasma genitalium metabolite
carmoxirole	[no description available]	medium	1	0	indolecarboxylic acid; tertiary amino compound; tetrahydropyridine	antihypertensive agent; dopamine agonist; platelet aggregation inhibitor
rufloxacin	[no description available]	medium	1	0	fluoroquinolone antibiotic; quinolines; quinolone antibiotic
sparfloxacin	[no description available]	medium	11	0	fluoroquinolone antibiotic; N-arylpiperazine; quinolinemonocarboxylic acid; quinolone antibiotic; quinolone
carebastine	[no description available]	medium	1	0	diarylmethane
rivastigmine	[no description available]	medium	8	0	carbamate ester; tertiary amino compound	cholinergic drug; EC 3.1.1.8 (cholinesterase) inhibitor; neuroprotective agent
cp094	[no description available]	medium	1	0
sk&f 95282	[no description available]	medium	2	0	piperidines
cp 41	[no description available]	medium	1	0
1-ethyl-2-methyl-3-hydroxypyridin-4-one	[no description available]	medium	1	0
levalbuterol	[no description available]	medium	1	0	albuterol
asimadoline	[no description available]	medium	1	0
roxindole	[no description available]	medium	1	0	indoles	alpha-adrenergic antagonist; serotonergic drug
devazepide	[no description available]	medium	3	0	1,4-benzodiazepinone; indolecarboxamide	antineoplastic agent; apoptosis inducer; cholecystokinin antagonist; gastrointestinal drug
thiopental	[no description available]	high	11	0	barbiturates	anticonvulsant; drug allergen; environmental contaminant; intravenous anaesthetic; sedative; xenobiotic
u-50488	[no description available]	medium	1	0	dichlorobenzene; monocarboxylic acid amide; N-alkylpyrrolidine	analgesic; antitussive; calcium channel blocker; diuretic; kappa-opioid receptor agonist
ici 199441	[no description available]	medium	1	0	acetamides
tamitinol	[no description available]	medium	1	0
lupitidine	[no description available]	medium	1	0
l 365260	[no description available]	medium	2	0	benzodiazepine
levallorphan	[no description available]	medium	3	0	morphinane alkaloid
morphine-6-glucuronide	[no description available]	medium	3	0	morphinane alkaloid
gr 103545	[no description available]	medium	1	0
l 365260	[no description available]	medium	1	0
piroxicam	[no description available]	medium	50	0	benzothiazine; monocarboxylic acid amide; pyridines	analgesic; antirheumatic drug; cyclooxygenase 1 inhibitor; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-steroidal anti-inflammatory drug
mobic	[no description available]	medium	10	0	1,3-thiazoles; benzothiazine; monocarboxylic acid amide	analgesic; antirheumatic drug; cyclooxygenase 2 inhibitor; non-steroidal anti-inflammatory drug
mobiflex	[no description available]	medium	12	0	heteroaryl hydroxy compound; monocarboxylic acid amide; pyridines; thienothiazine	antipyretic; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug
isoxicam	[no description available]	medium	9	0	benzothiazine; isoxazoles; monocarboxylic acid amide	antirheumatic drug; non-steroidal anti-inflammatory drug
ethylene dichloride	[no description available]	medium	3	0	chloroethanes	hepatotoxic agent; mutagen; non-polar solvent
acetamide	[no description available]	medium	1	0	acetamides; carboximidic acid; monocarboxylic acid amide; N-acylammonia
adenine	[no description available]	medium	6	0	6-aminopurines; purine nucleobase	Daphnia magna metabolite; Escherichia coli metabolite; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite
benzaldehyde	[no description available]	medium	2	0	benzaldehydes	EC 3.1.1.3 (triacylglycerol lipase) inhibitor; EC 3.5.5.1 (nitrilase) inhibitor; flavouring agent; fragrance; odorant receptor agonist; plant metabolite
propionaldehyde	[no description available]	medium	1	0	alpha-CH2-containing aldehyde; propanals	Escherichia coli metabolite
dibenzofuran	[no description available]	medium	1	0	dibenzofurans; mancude organic heterotricyclic parent; polycyclic heteroarene	xenobiotic
cytosine	[no description available]	medium	1	0	aminopyrimidine; pyrimidine nucleobase; pyrimidone	Escherichia coli metabolite; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite
alanine	[no description available]	medium	2	0	alpha-amino acid; amino acid zwitterion	fundamental metabolite
indole	[no description available]	medium	4	0	indole; polycyclic heteroarene	Escherichia coli metabolite
acetanilide	[no description available]	medium	3	0	acetamides; anilide	analgesic
naphthalene	[no description available]	medium	2	0	naphthalenes; ortho-fused bicyclic arene	apoptosis inhibitor; carcinogenic agent; environmental contaminant; mouse metabolite; plant metabolite; volatile oil component
1-propanol	[no description available]	medium	5	0	propan-1-ols; short-chain primary fatty alcohol	metabolite; protic solvent
pyridine	[no description available]	medium	4	0	azaarene; mancude organic heteromonocyclic parent; monocyclic heteroarene; pyridines	environmental contaminant; NMR chemical shift reference compound
dimethyl sulfide	[no description available]	medium	2	0	aliphatic sulfide	algal metabolite; bacterial xenobiotic metabolite; EC 3.5.1.4 (amidase) inhibitor; Escherichia coli metabolite; marine metabolite
succinic acid	[no description available]	medium	2	0	alpha,omega-dicarboxylic acid; C4-dicarboxylic acid	anti-ulcer drug; fundamental metabolite; micronutrient; nutraceutical; radiation protective agent
toluene	[no description available]	high	5	0	methylbenzene; toluenes; volatile organic compound	cholinergic antagonist; fuel additive; neurotoxin; non-polar solvent
trimethylamine	[no description available]	medium	2	0	methylamines; tertiary amine	Escherichia coli metabolite; human xenobiotic metabolite
uracil	[no description available]	medium	2	0	pyrimidine nucleobase; pyrimidone	allergen; Daphnia magna metabolite; Escherichia coli metabolite; human metabolite; mouse metabolite; prodrug; Saccharomyces cerevisiae metabolite
atrazine	[no description available]	medium	3	0	chloro-1,3,5-triazine; diamino-1,3,5-triazine	environmental contaminant; herbicide; xenobiotic
barbital	[no description available]	medium	3	0	barbiturates	drug allergen
benzamide	[no description available]	medium	4	0	benzamides
bay h 4502	[no description available]	medium	4	0	biphenyls; imidazoles
diuron	[no description available]	medium	2	0	3-(3,4-substituted-phenyl)-1,1-dimethylurea; dichlorobenzene	environmental contaminant; mitochondrial respiratory-chain inhibitor; photosystem-II inhibitor; urea herbicide; xenobiotic
ether	[no description available]	medium	2	0	ether; volatile organic compound	inhalation anaesthetic; non-polar solvent; refrigerant
fenbufen	[no description available]	medium	1	0	4-oxo monocarboxylic acid; biphenyls	non-steroidal anti-inflammatory drug
fluconazole	[no description available]	medium	20	0	conazole antifungal drug; difluorobenzene; tertiary alcohol; triazole antifungal drug	environmental contaminant; P450 inhibitor; xenobiotic
indoprofen	[no description available]	medium	1	0	gamma-lactam; isoindoles; monocarboxylic acid	EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug
2-propanol	[no description available]	medium	34	0	secondary alcohol; secondary fatty alcohol	protic solvent
2-propanol	[no description available]	medium	34	3	secondary alcohol; secondary fatty alcohol	protic solvent
nevirapine	[no description available]	medium	14	0	cyclopropanes; dipyridodiazepine	antiviral drug; HIV-1 reverse transcriptase inhibitor
phenacetin	[no description available]	medium	18	0	acetamides; aromatic ether	cyclooxygenase 3 inhibitor; non-narcotic analgesic; peripheral nervous system drug
4-toluenesulfonamide	[no description available]	medium	1	0	sulfonamide
1,1,1-trichloroethane	[no description available]	medium	2	0	chloroethanes	polar solvent
nitromethane	[no description available]	medium	2	0	primary nitroalkane; volatile organic compound	EC 4.3.1.3 (histidine ammonia-lyase) inhibitor; explosive; NMR chemical shift reference compound; polar aprotic solvent
tert-butyl alcohol	[no description available]	medium	2	0	tertiary alcohol	human xenobiotic metabolite
methylethyl ketone	[no description available]	medium	2	0	butanone; dialkyl ketone; methyl ketone; volatile organic compound	bacterial metabolite; polar aprotic solvent
trichloroethylene	[no description available]	medium	4	0	chloroethenes	inhalation anaesthetic; mouse metabolite
methyl acetate	[no description available]	medium	2	0	acetate ester; methyl ester; volatile organic compound	EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor; fragrance; polar aprotic solvent
nitroethane	[no description available]	medium	2	0	primary nitroalkane
fluorene	[no description available]	medium	1	0	ortho-fused polycyclic arene; ortho-fused tricyclic hydrocarbon
hexamethylbenzene	[no description available]	medium	1	0	methylbenzene
diphenyl	[no description available]	medium	3	0	aromatic fungicide; benzenes; biphenyls	antifungal agrochemical; antimicrobial food preservative
methyl benzoate	[no description available]	medium	2	0	benzoate ester; methyl ester	insect attractant; metabolite
benzotrifluoride	[no description available]	medium	1	0	(trifluoromethyl)benzenes; fluorohydrocarbon	environmental contaminant; NMR chemical shift reference compound; solvent
acetophenone	[no description available]	medium	4	0	acetophenones	animal metabolite; photosensitizing agent; xenobiotic
carvone	[no description available]	medium	1	0	botanical anti-fungal agent; carvones	allergen
benzonitrile	[no description available]	medium	3	0	benzenes; nitrile
4-chloroaniline	[no description available]	medium	3	0	chloroaniline; monochlorobenzenes
propionitrile	[no description available]	medium	1	0	aliphatic nitrile; volatile organic compound	polar aprotic solvent
bromobenzene	[no description available]	medium	4	0	bromoarene; bromobenzenes; volatile organic compound	hepatotoxic agent; mouse metabolite; non-polar solvent
pentane	[no description available]	medium	2	0	alkane; volatile organic compound	non-polar solvent; refrigerant
dimethoxymethane	[no description available]	medium	1	0	acetal; diether
tetrahydrofuran	[no description available]	medium	2	0	cyclic ether; oxolanes; saturated organic heteromonocyclic parent; volatile organic compound	polar aprotic solvent
furan	[no description available]	medium	1	0	furans; mancude organic heteromonocyclic parent; monocyclic heteroarene	carcinogenic agent; hepatotoxic agent; Maillard reaction product
thiophenes	[no description available]	medium	20	0	mancude organic heteromonocyclic parent; monocyclic heteroarene; thiophenes; volatile organic compound	non-polar solvent
thiophenes	[no description available]	medium	20	3	mancude organic heteromonocyclic parent; monocyclic heteroarene; thiophenes; volatile organic compound	non-polar solvent
n-hexane	[no description available]	medium	1	0	alkane; volatile organic compound	neurotoxin; non-polar solvent
cyclohexane	[no description available]	medium	1	0	cycloalkane; volatile organic compound	non-polar solvent
cyclohexene	[no description available]	medium	1	0	cycloalkene
morpholine	[no description available]	medium	3	0	morpholines; saturated organic heteromonocyclic parent	NMR chemical shift reference compound
3-nitrobenzoic acid	[no description available]	medium	3	0
ethyl acetate	[no description available]	medium	3	0	acetate ester; ethyl ester; volatile organic compound	EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor; metabolite; polar aprotic solvent; Saccharomyces cerevisiae metabolite
ephedrine	[no description available]	medium	29	0	phenethylamine alkaloid; phenylethanolamines	bacterial metabolite; environmental contaminant; nasal decongestant; plant metabolite; sympathomimetic agent; vasoconstrictor agent; xenobiotic
fluorobenzenes	[no description available]	medium	5	0	monofluorobenzenes	NMR chemical shift reference compound
4-chloroacetanilide	[no description available]	medium	1	0	acetamides; monochlorobenzenes
1-chloropropane	[no description available]	medium	1	0
2,3-dichlorophenol	[no description available]	medium	1	0
methyl butyrate	[no description available]	medium	1	0	fatty acid ester
decachlorobiphenyl	[no description available]	medium	1	0	pentachlorobenzenes; polychlorobiphenyl
desmedipham	[no description available]	medium	1	0	carbamate ester	agrochemical; environmental contaminant; herbicide; xenobiotic
menthone	[no description available]	medium	1	0	menthone
dimethylacetamide	[no description available]	medium	1	0	acetamides; monocarboxylic acid amide	human metabolite
pyrene	[no description available]	medium	2	0	ortho- and peri-fused polycyclic arene	fluorescent probe; persistent organic pollutant
fenoxycarb	[no description available]	medium	1	0	aromatic ether; carbamate ester	environmental contaminant; insecticide; juvenile hormone mimic; xenobiotic
(+)-limonene	[no description available]	medium	3	0	limonene	plant metabolite
griseofulvin	[no description available]	medium	12	0	1-benzofurans; antibiotic antifungal drug; benzofuran antifungal drug; organochlorine compound; oxaspiro compound	antibacterial agent; Penicillium metabolite
sulindac	[no description available]	medium	16	0	monocarboxylic acid; organofluorine compound; sulfoxide	analgesic; antineoplastic agent; antipyretic; apoptosis inducer; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug; prodrug; tocolytic agent
nifuroxime	[no description available]	medium	4	0
nitrofurantoin	[no description available]	medium	15	0	imidazolidine-2,4-dione; nitrofuran antibiotic; organonitrogen heterocyclic antibiotic; organooxygen heterocyclic antibiotic	antibacterial drug; antiinfective agent; hepatotoxic agent
guanine	[no description available]	medium	2	0	2-aminopurines; oxopurine; purine nucleobase	algal metabolite; Escherichia coli metabolite; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite
coumarin	[no description available]	medium	9	0	coumarins	fluorescent dye; human metabolite; plant metabolite
albuterol	[no description available]	high	26	0	phenols; phenylethanolamines; secondary amino compound	beta-adrenergic agonist; bronchodilator agent; environmental contaminant; xenobiotic
amiodarone	[no description available]	medium	32	0	1-benzofurans; aromatic ketone; organoiodine compound; tertiary amino compound	cardiovascular drug
amlodipine	[no description available]	medium	12	0	dihydropyridine; ethyl ester; methyl ester; monochlorobenzenes; primary amino compound	antihypertensive agent; calcium channel blocker; vasodilator agent
amobarbital	[no description available]	medium	6	0	barbiturates
betaxolol	[no description available]	medium	10	0	propanolamine	antihypertensive agent; beta-adrenergic antagonist; sympatholytic agent
bevantolol	[no description available]	medium	3	0	propanolamine	anti-arrhythmia drug; antihypertensive agent; beta-adrenergic antagonist; calcium channel blocker
bisoprolol	[no description available]	medium	9	0	secondary alcohol; secondary amine	anti-arrhythmia drug; antihypertensive agent; beta-adrenergic antagonist; sympatholytic agent
brotizolam	[no description available]	medium	3	0	organic molecular entity
carteolol	[no description available]	medium	4	0	quinolone; secondary alcohol	anti-arrhythmia drug; antiglaucoma drug; antihypertensive agent; beta-adrenergic antagonist; sympatholytic agent
carvedilol	[no description available]	high	14	0	carbazoles; secondary alcohol; secondary amino compound	alpha-adrenergic antagonist; antihypertensive agent; beta-adrenergic antagonist; cardiovascular drug; vasodilator agent
chlorambucil	[no description available]	medium	8	0	aromatic amine; monocarboxylic acid; nitrogen mustard; organochlorine compound; tertiary amino compound	alkylating agent; antineoplastic agent; carcinogenic agent; drug allergen; immunosuppressive agent
chloroquine	[no description available]	high	49	0	aminoquinoline; organochlorine compound; secondary amino compound; tertiary amino compound	anticoronaviral agent; antimalarial; antirheumatic drug; autophagy inhibitor; dermatologic drug
chlorothiazide	[no description available]	medium	5	0	benzothiadiazine	antihypertensive agent; diuretic
chlorpropamide	[no description available]	medium	17	0	monochlorobenzenes; N-sulfonylurea	hypoglycemic agent; insulin secretagogue
chlorthalidone	[no description available]	medium	9	0	isoindoles; monochlorobenzenes; sulfonamide
cifenline	[no description available]	medium	7	0	diarylmethane
cisapride	[no description available]	medium	14	0	benzamides
citalopram	[no description available]	medium	127	0	2-benzofurans; cyclic ether; nitrile; organofluorine compound; tertiary amino compound
citalopram	[no description available]	medium	127	3	2-benzofurans; cyclic ether; nitrile; organofluorine compound; tertiary amino compound
doxazosin	[no description available]	high	8	0	aromatic amine; benzodioxine; monocarboxylic acid amide; N-acylpiperazine; N-arylpiperazine; quinazolines	alpha-adrenergic antagonist; antihyperplasia drug; antihypertensive agent; antineoplastic agent; vasodilator agent
ethosuximide	[no description available]	medium	8	0	dicarboximide; pyrrolidinone	anticonvulsant; geroprotector; T-type calcium channel blocker
etilefrine	[no description available]	medium	4	0	phenols
etodolac	[no description available]	medium	5	0	monocarboxylic acid; organic heterotricyclic compound	antipyretic; cyclooxygenase 2 inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug
fenfluramine	[no description available]	high	24	6	(trifluoromethyl)benzenes; secondary amino compound	appetite depressant; serotonergic agonist; serotonin uptake inhibitor
fenfluramine	[no description available]	high	24	0	(trifluoromethyl)benzenes; secondary amino compound	appetite depressant; serotonergic agonist; serotonin uptake inhibitor
flecainide	[no description available]	medium	21	0	aromatic ether; monocarboxylic acid amide; organofluorine compound; piperidines	anti-arrhythmia drug
flucytosine	[no description available]	medium	10	0	aminopyrimidine; nucleoside analogue; organofluorine compound; pyrimidine antifungal drug; pyrimidone	prodrug
flunitrazepam	[no description available]	medium	8	0	1,4-benzodiazepinone; C-nitro compound; monofluorobenzenes	anxiolytic drug; GABAA receptor agonist; sedative
fluorouracil	[no description available]	medium	12	0	nucleobase analogue; organofluorine compound	antimetabolite; antineoplastic agent; environmental contaminant; immunosuppressive agent; radiosensitizing agent; xenobiotic
gemfibrozil	[no description available]	medium	12	0	aromatic ether	antilipemic drug
glipizide	[no description available]	medium	13	0	aromatic amide; monocarboxylic acid amide; N-sulfonylurea; pyrazines	EC 2.7.1.33 (pantothenate kinase) inhibitor; hypoglycemic agent; insulin secretagogue
glyburide	[no description available]	medium	18	0	monochlorobenzenes; N-sulfonylurea	anti-arrhythmia drug; EC 2.7.1.33 (pantothenate kinase) inhibitor; EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor; hypoglycemic agent
hexobarbital	[no description available]	medium	19	0	barbiturates
hydralazine	[no description available]	medium	11	0	azaarene; hydrazines; ortho-fused heteroarene; phthalazines	antihypertensive agent; vasodilator agent
hydralazine	[no description available]	medium	11	1	azaarene; hydrazines; ortho-fused heteroarene; phthalazines	antihypertensive agent; vasodilator agent
amrinone	[no description available]	medium	12	0	bipyridines	EC 3.1.4.* (phosphoric diester hydrolase) inhibitor
isoniazid	[no description available]	high	18	0	carbohydrazide	antitubercular agent; drug allergen
isoproterenol	[no description available]	high	134	3	catechols; secondary alcohol; secondary amino compound	beta-adrenergic agonist; bronchodilator agent; cardiotonic drug; sympathomimetic agent
isoproterenol	[no description available]	high	134	0	catechols; secondary alcohol; secondary amino compound	beta-adrenergic agonist; bronchodilator agent; cardiotonic drug; sympathomimetic agent
isradipine	[no description available]	medium	8	0	benzoxadiazole; dihydropyridine; isopropyl ester; methyl ester
ketamine	[no description available]	high	25	0	cyclohexanones; monochlorobenzenes; secondary amino compound	analgesic; environmental contaminant; intravenous anaesthetic; neurotoxin; NMDA receptor antagonist; xenobiotic
ketorolac	[no description available]	medium	12	0	amino acid; aromatic ketone; monocarboxylic acid; pyrrolizines; racemate	analgesic; cyclooxygenase 1 inhibitor; cyclooxygenase 2 inhibitor; non-steroidal anti-inflammatory drug
lansoprazole	[no description available]	medium	13	0	benzimidazoles; pyridines; sulfoxide	anti-ulcer drug; EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor
lofepramine	[no description available]	high	15	0	aromatic ketone; dibenzoazepine; monochlorobenzenes; tertiary amino compound	antidepressant
mabuterol	[no description available]	medium	1	0	(trifluoromethyl)benzenes
mebendazole	[no description available]	medium	10	0	aromatic ketone; benzimidazoles; carbamate ester	antinematodal drug; microtubule-destabilising agent; tubulin modulator
metaproterenol	[no description available]	medium	7	0	aralkylamino compound; phenylethanolamines; resorcinols; secondary alcohol; secondary amino compound
metoclopramide	[no description available]	medium	19	0	benzamides; monochlorobenzenes; substituted aniline; tertiary amino compound	antiemetic; dopaminergic antagonist; environmental contaminant; gastrointestinal drug; xenobiotic
metronidazole	[no description available]	medium	18	0	C-nitro compound; imidazoles; primary alcohol	antiamoebic agent; antibacterial drug; antimicrobial agent; antiparasitic agent; antitrichomonal drug; environmental contaminant; prodrug; radiosensitizing agent; xenobiotic
milrinone	[no description available]	medium	6	0	bipyridines; nitrile; pyridone	cardiotonic drug; EC 3.1.4.17 (3',5'-cyclic-nucleotide phosphodiesterase) inhibitor; platelet aggregation inhibitor; vasodilator agent
mirtazapine	[no description available]	high	23	0	benzazepine; tetracyclic antidepressant	alpha-adrenergic antagonist; anxiolytic drug; H1-receptor antagonist; histamine antagonist; oneirogen; serotonergic antagonist
moclobemide	[no description available]	high	21	3	benzamides; monochlorobenzenes; morpholines	antidepressant; environmental contaminant; xenobiotic
moclobemide	[no description available]	high	21	0	benzamides; monochlorobenzenes; morpholines	antidepressant; environmental contaminant; xenobiotic
nabumetone	[no description available]	medium	3	0	methoxynaphthalene; methyl ketone	cyclooxygenase 2 inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug; prodrug
nicardipine	[no description available]	medium	14	0	benzenes; C-nitro compound; diester; dihydropyridine; methyl ester; tertiary amino compound
nilvadipine	[no description available]	medium	2	0	dihydropyridine; isopropyl ester; methyl ester; nitrile
nimodipine	[no description available]	medium	17	0	2-methoxyethyl ester; C-nitro compound; dicarboxylic acids and O-substituted derivatives; diester; dihydropyridine; isopropyl ester	antihypertensive agent; calcium channel blocker; cardiovascular drug; vasodilator agent
nitrazepam	[no description available]	medium	10	0	1,4-benzodiazepinone; C-nitro compound	anticonvulsant; antispasmodic drug; drug metabolite; GABA modulator; sedative
nizatidine	[no description available]	medium	11	0	1,3-thiazoles; C-nitro compound; carboxamidine; organic sulfide; tertiary amino compound	anti-ulcer drug; cholinergic drug; H2-receptor antagonist
omeprazole	[no description available]	medium	17	0	aromatic ether; benzimidazoles; pyridines; sulfoxide
omeprazole	[no description available]	medium	17	1	aromatic ether; benzimidazoles; pyridines; sulfoxide
ondansetron	[no description available]	medium	19	0	carbazoles
oxaprozin	[no description available]	medium	6	0	1,3-oxazoles; monocarboxylic acid	analgesic; non-steroidal anti-inflammatory drug
pentoxifylline	[no description available]	medium	9	0	oxopurine
primaquine	[no description available]	medium	11	0	aminoquinoline; aromatic ether; N-substituted diamine	antimalarial
primidone	[no description available]	medium	9	0	pyrimidone	anticonvulsant; environmental contaminant; xenobiotic
probucol	[no description available]	medium	5	0	dithioketal; polyphenol	anti-inflammatory drug; anticholesteremic drug; antilipemic drug; antioxidant; cardiovascular drug
procyclidine	[no description available]	medium	10	0	pyrrolidines; tertiary alcohol	antidyskinesia agent; antiparkinson drug; muscarinic antagonist
propafenone	[no description available]	high	22	0	aromatic ketone; secondary alcohol; secondary amino compound	anti-arrhythmia drug
raloxifene	[no description available]	medium	5	0	1-benzothiophenes; aromatic ketone; N-oxyethylpiperidine; phenols	bone density conservation agent; estrogen antagonist; estrogen receptor modulator
riluzole	[no description available]	medium	7	0	benzothiazoles
risperidone	[no description available]	high	29	0	1,2-benzoxazoles; heteroarylpiperidine; organofluorine compound; pyridopyrimidine	alpha-adrenergic antagonist; dopaminergic antagonist; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; H1-receptor antagonist; psychotropic drug; second generation antipsychotic; serotonergic antagonist
sulfadiazine	[no description available]	medium	8	0	pyrimidines; substituted aniline; sulfonamide antibiotic; sulfonamide	antiinfective agent; antimicrobial agent; antiprotozoal drug; coccidiostat; drug allergen; EC 1.1.1.153 [sepiapterin reductase (L-erythro-7,8-dihydrobiopterin forming)] inhibitor; EC 2.5.1.15 (dihydropteroate synthase) inhibitor; environmental contaminant; xenobiotic
sulfamethoxazole	[no description available]	medium	11	0	isoxazoles; substituted aniline; sulfonamide antibiotic; sulfonamide	antibacterial agent; antiinfective agent; antimicrobial agent; drug allergen; EC 1.1.1.153 [sepiapterin reductase (L-erythro-7,8-dihydrobiopterin forming)] inhibitor; EC 2.5.1.15 (dihydropteroate synthase) inhibitor; environmental contaminant; epitope; P450 inhibitor; xenobiotic
sulfisoxazole	[no description available]	medium	7	0	isoxazoles; sulfonamide antibiotic; sulfonamide	antibacterial drug; drug allergen
sumatriptan	[no description available]	medium	21	0	sulfonamide; tryptamines	serotonergic agonist; vasoconstrictor agent
terazosin	[no description available]	medium	12	0	furans; piperazines; primary amino compound; quinazolines	alpha-adrenergic antagonist; antihypertensive agent; antineoplastic agent
tizanidine	[no description available]	medium	8	0	benzothiadiazole; imidazoles	alpha-adrenergic agonist; muscle relaxant
tolbutamide	[no description available]	medium	20	0	N-sulfonylurea	human metabolite; hypoglycemic agent; insulin secretagogue; potassium channel blocker
tolmetin	[no description available]	medium	6	0	aromatic ketone; monocarboxylic acid; pyrroles	EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-steroidal anti-inflammatory drug
ultram	[no description available]	medium	12	0	aromatic ether; tertiary alcohol; tertiary amino compound
triamterene	[no description available]	medium	9	0	pteridines	diuretic; sodium channel blocker
triazolam	[no description available]	medium	10	0	triazolobenzodiazepine	sedative
urapidil	[no description available]	medium	8	0	piperazines
prednisolone	[no description available]	medium	22	0	11beta-hydroxy steroid; 17alpha-hydroxy steroid; 20-oxo steroid; 21-hydroxy steroid; 3-oxo-Delta(1),Delta(4)-steroid; C21-steroid; glucocorticoid; primary alpha-hydroxy ketone; tertiary alpha-hydroxy ketone	adrenergic agent; anti-inflammatory drug; antineoplastic agent; drug metabolite; environmental contaminant; immunosuppressive agent; xenobiotic
spironolactone	[no description available]	medium	11	0	3-oxo-Delta(4) steroid; oxaspiro compound; steroid lactone; thioester	aldosterone antagonist; antihypertensive agent; diuretic; environmental contaminant; xenobiotic
phenylephrine	[no description available]	high	32	0	phenols; phenylethanolamines; secondary amino compound	alpha-adrenergic agonist; cardiotonic drug; mydriatic agent; nasal decongestant; protective agent; sympathomimetic agent; vasoconstrictor agent
oxacillin	[no description available]	medium	5	0	penicillin	antibacterial agent; antibacterial drug
methylprednisolone	[no description available]	medium	15	0	6-methylprednisolone; primary alpha-hydroxy ketone; tertiary alpha-hydroxy ketone	adrenergic agent; anti-inflammatory drug; antiemetic; environmental contaminant; neuroprotective agent; xenobiotic
nafcillin	[no description available]	medium	5	0	penicillin allergen; penicillin	antibacterial drug
betamethasone	[no description available]	medium	9	0	11beta-hydroxy steroid; 17alpha-hydroxy steroid; 20-oxo steroid; 21-hydroxy steroid; 3-oxo-Delta(1),Delta(4)-steroid; fluorinated steroid; glucocorticoid; primary alpha-hydroxy ketone; tertiary alpha-hydroxy ketone	anti-asthmatic agent; anti-inflammatory drug; immunosuppressive agent
chlormethiazole	[no description available]	medium	3	0	thiazoles
ethambutol	[no description available]	medium	8	0	ethanolamines; ethylenediamine derivative	antitubercular agent; environmental contaminant; xenobiotic
dronabinol	[no description available]	medium	13	0	benzochromene; diterpenoid; phytocannabinoid; polyketide	cannabinoid receptor agonist; epitope; hallucinogen; metabolite; non-narcotic analgesic
dicloxacillin	[no description available]	medium	9	0	dichlorobenzene; penicillin	antibacterial drug
zalcitabine	[no description available]	medium	8	0	pyrimidine 2',3'-dideoxyribonucleoside	antimetabolite; antiviral drug; HIV-1 reverse transcriptase inhibitor
clemastine	[no description available]	medium	5	0	monochlorobenzenes; N-alkylpyrrolidine	anti-allergic agent; antipruritic drug; H1-receptor antagonist; muscarinic antagonist
du-21220	[no description available]	medium	3	0	benzyl alcohols; polyphenol; secondary alcohol; secondary amino compound
moricizine	[no description available]	medium	4	0	carbamate ester; morpholines; phenothiazines	anti-arrhythmia drug
medifoxamine	[no description available]	medium	1	0	aromatic ether
dobutamine	[no description available]	medium	13	0	catecholamine; secondary amine	beta-adrenergic agonist; cardiotonic drug; sympathomimetic agent
penbutolol	[no description available]	medium	5	0	ethanolamines
tocainide	[no description available]	medium	5	0	monocarboxylic acid amide	anti-arrhythmia drug; local anaesthetic; sodium channel blocker
sq-11725	[no description available]	medium	17	0
meptazinol	[no description available]	medium	3	0	azepanes
prenalterol	[no description available]	medium	7	0	aromatic ether
lorcainide	[no description available]	medium	7	0	acetamides
captopril	[no description available]	medium	19	0	alkanethiol; L-proline derivative; N-acylpyrrolidine; pyrrolidinemonocarboxylic acid	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor
encainide	[no description available]	medium	6	0	benzamides; piperidines	anti-arrhythmia drug; sodium channel blocker
lovastatin	[no description available]	medium	9	0	delta-lactone; fatty acid ester; hexahydronaphthalenes; polyketide; statin (naturally occurring)	anticholesteremic drug; antineoplastic agent; Aspergillus metabolite; prodrug
enoximone	[no description available]	medium	4	0	aromatic ketone
simvastatin	[no description available]	medium	12	0	delta-lactone; fatty acid ester; hexahydronaphthalenes; statin (semi-synthetic)	EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor; EC 3.4.24.83 (anthrax lethal factor endopeptidase) inhibitor; ferroptosis inducer; geroprotector; prodrug
mibefradil	[no description available]	medium	18	0	tetralins	T-type calcium channel blocker
bromfenac	[no description available]	medium	10	0	aromatic amino acid; benzophenones; organobromine compound; substituted aniline	non-narcotic analgesic; non-steroidal anti-inflammatory drug
rilmenidine	[no description available]	medium	1	0	isourea
diprafenone	[no description available]	medium	3	0	aromatic compound
uk 68798	[no description available]	medium	13	0	aromatic ether; sulfonamide; tertiary amino compound	anti-arrhythmia drug; potassium channel blocker
bufuralol	[no description available]	medium	8	0	benzofurans
epanolol	[no description available]	medium	2	0	acetamides
methotrimeprazine	[no description available]	high	20	1	phenothiazines; tertiary amine	anticoronaviral agent; cholinergic antagonist; dopaminergic antagonist; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; non-narcotic analgesic; phenothiazine antipsychotic drug; serotonergic antagonist
methotrimeprazine	[no description available]	high	20	0	phenothiazines; tertiary amine	anticoronaviral agent; cholinergic antagonist; dopaminergic antagonist; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; non-narcotic analgesic; phenothiazine antipsychotic drug; serotonergic antagonist
atovaquone	[no description available]	medium	6	0	hydroxy-1,2-naphthoquinone
xamoterol	[no description available]	medium	6	0	morpholines
rimiterol	[no description available]	medium	2	0	catechols
dironyl	[no description available]	medium	1	0	organic molecular entity
mercaptopurine	[no description available]	medium	10	0	aryl thiol; purines; thiocarbonyl compound	anticoronaviral agent; antimetabolite; antineoplastic agent
terbinafine	[no description available]	medium	8	0	acetylenic compound; allylamine antifungal drug; enyne; naphthalenes; tertiary amine	EC 1.14.13.132 (squalene monooxygenase) inhibitor; P450 inhibitor; sterol biosynthesis inhibitor
terbinafine	[no description available]	medium	8	1	acetylenic compound; allylamine antifungal drug; enyne; naphthalenes; tertiary amine	EC 1.14.13.132 (squalene monooxygenase) inhibitor; P450 inhibitor; sterol biosynthesis inhibitor
raclopride	[no description available]	medium	7	0	salicylamides
zofenoprilate	[no description available]	medium	1	0	aryl sulfide; L-proline derivative; N-acyl-L-amino acid; thiol	anticonvulsant; apoptosis inhibitor; cardioprotective agent; drug metabolite; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; vasodilator agent
zuclopenthixol	[no description available]	medium	1	0	clopenthixol	alpha-adrenergic antagonist; dopaminergic antagonist; first generation antipsychotic; H1-receptor antagonist; serotonergic antagonist
fluvoxamine	[no description available]	high	78	11	(trifluoromethyl)benzenes; 5-methoxyvalerophenone O-(2-aminoethyl)oxime	antidepressant; anxiolytic drug; serotonin uptake inhibitor
fluvoxamine	[no description available]	high	78	0	(trifluoromethyl)benzenes; 5-methoxyvalerophenone O-(2-aminoethyl)oxime	antidepressant; anxiolytic drug; serotonin uptake inhibitor
(6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid	[no description available]	medium	13	0	dihydroxy monocarboxylic acid; indoles; organofluorine compound
famotidine	[no description available]	medium	15	0	1,3-thiazoles; guanidines; sulfonamide	anti-ulcer drug; H2-receptor antagonist; P450 inhibitor
nifurtimox	[no description available]	medium	4	0	nitrofuran antibiotic
ajmaline	[no description available]	medium	3	0
olanzapine	[no description available]	high	18	0	benzodiazepine; N-arylpiperazine; N-methylpiperazine	antiemetic; dopaminergic antagonist; histamine antagonist; muscarinic antagonist; second generation antipsychotic; serotonergic antagonist; serotonin uptake inhibitor
didesipramine	[no description available]	medium	14	0	dibenzoazepine
9-(aminomethyl)-9,10-dihydroanthracene	[no description available]	medium	1	0
deferoxamine	[no description available]	medium	5	0	acyclic desferrioxamine	bacterial metabolite; ferroptosis inhibitor; iron chelator; siderophore
metolazone	[no description available]	medium	10	0	organochlorine compound; quinazolines; sulfonamide	antihypertensive agent; diuretic; ion transport inhibitor
n,n'-bis(2-hydroxybenzyl)ethylenediamine-n,n'-diacetic acid	[no description available]	medium	1	0
valsartan	[no description available]	medium	10	0	biphenylyltetrazole; monocarboxylic acid amide; monocarboxylic acid	angiotensin receptor antagonist; antihypertensive agent; environmental contaminant; xenobiotic
acyclovir	[no description available]	medium	19	0	2-aminopurines; oxopurine	antimetabolite; antiviral drug
clotrimazole	[no description available]	medium	14	0	conazole antifungal drug; imidazole antifungal drug; imidazoles; monochlorobenzenes	antiinfective agent; environmental contaminant; xenobiotic
cyclothiazide	[no description available]	medium	1	0	benzothiadiazine	antihypertensive agent; diuretic
tiapride	[no description available]	medium	3	0	benzamides
tolnaftate	[no description available]	medium	3	0	monothiocarbamic ester	antifungal drug
trichlormethiazide	[no description available]	medium	3	0	benzothiadiazine; sulfonamide antibiotic	antihypertensive agent; diuretic
hydrocortisone acetate	[no description available]	medium	2	0	cortisol ester; tertiary alpha-hydroxy ketone
3-chlorophenol	[no description available]	medium	3	0	monochlorophenol
methylthioinosine	[no description available]	medium	1	0	purine ribonucleoside; thiopurine
3,5-dichlorophenol	[no description available]	medium	2	0	dichlorophenol
lormetazepam	[no description available]	medium	7	0	1,4-benzodiazepinone; organochlorine compound	sedative
fentanyl citrate	[no description available]	medium	1	0	citrate salt	mu-opioid receptor agonist; opioid analgesic
thiamphenicol	[no description available]	medium	3	0	monocarboxylic acid amide; sulfone	antimicrobial agent; immunosuppressive agent
zaltidine	[no description available]	medium	1	0
nitrofurazone	[no description available]	medium	1	0
morphine sulfate	[no description available]	medium	1	0	alkaloid sulfate salt
alpha-ketoglutaric acid	[no description available]	medium	1	0	oxo dicarboxylic acid	fundamental metabolite
histamine	[no description available]	medium	45	0	aralkylamino compound; imidazoles	human metabolite; mouse metabolite; neurotransmitter
histamine	[no description available]	medium	45	1	aralkylamino compound; imidazoles	human metabolite; mouse metabolite; neurotransmitter
p-aminohippuric acid	[no description available]	medium	6	0	N-acylglycine	Daphnia magna metabolite
tetrapropylammonium	[no description available]	medium	1	0	quaternary ammonium ion
tetrabutylammonium	[no description available]	medium	1	0	quaternary ammonium ion
bupropion	[no description available]	high	52	5	aromatic ketone; monochlorobenzenes; secondary amino compound	antidepressant; environmental contaminant; xenobiotic
bupropion	[no description available]	high	52	0	aromatic ketone; monochlorobenzenes; secondary amino compound	antidepressant; environmental contaminant; xenobiotic
cromolyn	[no description available]	medium	4	0	chromones; dicarboxylic acid	anti-asthmatic drug; calcium channel blocker
ebselen	[no description available]	medium	3	0	benzoselenazole	anti-inflammatory drug; antibacterial agent; anticoronaviral agent; antifungal agent; antineoplastic agent; antioxidant; apoptosis inducer; EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor; EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor; EC 1.3.1.8 [acyl-CoA dehydrogenase (NADP(+))] inhibitor; EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor; EC 2.5.1.7 (UDP-N-acetylglucosamine 1-carboxyvinyltransferase) inhibitor; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; EC 3.1.3.25 (inositol-phosphate phosphatase) inhibitor; EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor; EC 3.5.4.1 (cytosine deaminase) inhibitor; EC 5.1.3.2 (UDP-glucose 4-epimerase) inhibitor; enzyme mimic; ferroptosis inhibitor; genotoxin; hepatoprotective agent; neuroprotective agent; radical scavenger
itraconazole	[no description available]	medium	11	0	piperazines
ketoconazole	[no description available]	medium	25	0	dichlorobenzene; dioxolane; ether; imidazoles; N-acylpiperazine; N-arylpiperazine
ketoconazole	[no description available]	medium	25	1	dichlorobenzene; dioxolane; ether; imidazoles; N-acylpiperazine; N-arylpiperazine
sulfaphenazole	[no description available]	medium	4	0	primary amino compound; pyrazoles; substituted aniline; sulfonamide antibiotic; sulfonamide	antibacterial drug; EC 1.14.13.181 (13-deoxydaunorubicin hydroxylase) inhibitor; EC 1.14.13.67 (quinine 3-monooxygenase) inhibitor; P450 inhibitor
tolazamide	[no description available]	medium	5	0	N-sulfonylurea	hypoglycemic agent; potassium channel blocker
tryptophan	[no description available]	high	44	7	erythrose 4-phosphate/phosphoenolpyruvate family amino acid; L-alpha-amino acid zwitterion; L-alpha-amino acid; proteinogenic amino acid; tryptophan zwitterion; tryptophan	antidepressant; Escherichia coli metabolite; human metabolite; micronutrient; mouse metabolite; nutraceutical; plant metabolite; Saccharomyces cerevisiae metabolite
tryptophan	[no description available]	high	44	0	erythrose 4-phosphate/phosphoenolpyruvate family amino acid; L-alpha-amino acid zwitterion; L-alpha-amino acid; proteinogenic amino acid; tryptophan zwitterion; tryptophan	antidepressant; Escherichia coli metabolite; human metabolite; micronutrient; mouse metabolite; nutraceutical; plant metabolite; Saccharomyces cerevisiae metabolite
penicillin v	[no description available]	medium	9	0	penicillin allergen; penicillin
camptothecin	[no description available]	medium	3	0	delta-lactone; pyranoindolizinoquinoline; quinoline alkaloid; tertiary alcohol	antineoplastic agent; EC 5.99.1.2 (DNA topoisomerase) inhibitor; genotoxin; plant metabolite
cephalexin	[no description available]	medium	10	0	beta-lactam antibiotic allergen; cephalosporin; semisynthetic derivative	antibacterial drug
etoposide	[no description available]	medium	18	0	beta-D-glucoside; furonaphthodioxole; organic heterotetracyclic compound	antineoplastic agent; DNA synthesis inhibitor
dansylglycine	[no description available]	medium	1	0
levofloxacin	[no description available]	medium	16	0	9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid; fluoroquinolone antibiotic; quinolone antibiotic	antibacterial drug; DNA synthesis inhibitor; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; topoisomerase IV inhibitor
digitoxin	[no description available]	medium	6	0	cardenolide glycoside	EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor
propylthiouracil	[no description available]	medium	13	0	pyrimidinethione	antidote to paracetamol poisoning; antimetabolite; antioxidant; antithyroid drug; carcinogenic agent; EC 1.14.13.39 (nitric oxide synthase) inhibitor; hormone antagonist
fusidic acid	[no description available]	medium	4	0	11alpha-hydroxy steroid; 3alpha-hydroxy steroid; alpha,beta-unsaturated monocarboxylic acid; steroid acid; steroid antibiotic; sterol ester	EC 2.7.1.33 (pantothenate kinase) inhibitor; Escherichia coli metabolite; protein synthesis inhibitor
acrivastine	[no description available]	medium	3	0	alpha,beta-unsaturated monocarboxylic acid; N-alkylpyrrolidine; olefinic compound; pyridines	H1-receptor antagonist
cefuroxime	[no description available]	medium	7	0	3-(carbamoyloxymethyl)cephalosporin; furans; oxime O-ether	drug allergen
cci 15641	[no description available]	medium	3	0	cephalosporin
minocycline	[no description available]	medium	11	0
sancycline	[no description available]	medium	1	0
azelastine	[no description available]	medium	7	0	monochlorobenzenes; phthalazines; tertiary amino compound	anti-allergic agent; anti-asthmatic drug; bronchodilator agent; EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor; H1-receptor antagonist; platelet aggregation inhibitor
fentanyl	[no description available]	medium	11	0	anilide; monocarboxylic acid amide; piperidines	adjuvant; anaesthesia adjuvant; anaesthetic; intravenous anaesthetic; mu-opioid receptor agonist; opioid analgesic
nefazodone	[no description available]	medium	28	0	aromatic ether; monochlorobenzenes; N-alkylpiperazine; N-arylpiperazine; triazoles	alpha-adrenergic antagonist; analgesic; antidepressant; serotonergic antagonist; serotonin uptake inhibitor
nefazodone	[no description available]	medium	28	2	aromatic ether; monochlorobenzenes; N-alkylpiperazine; N-arylpiperazine; triazoles	alpha-adrenergic antagonist; analgesic; antidepressant; serotonergic antagonist; serotonin uptake inhibitor
colchicine	[no description available]	medium	21	0	alkaloid; colchicine	anti-inflammatory agent; gout suppressant; mutagen
ergotamine	[no description available]	medium	12	0	peptide ergot alkaloid	alpha-adrenergic agonist; mycotoxin; non-narcotic analgesic; oxytocic; serotonergic agonist; vasoconstrictor agent
paclitaxel	[no description available]	medium	14	0	taxane diterpenoid; tetracyclic diterpenoid	antineoplastic agent; human metabolite; metabolite; microtubule-stabilising agent
tebufelone	[no description available]	medium	2	0
tolterodine	[no description available]	medium	10	0	tertiary amine	antispasmodic drug; muscarinic antagonist; muscle relaxant
meprobamate	[no description available]	medium	16	0	organic molecular entity
bromocriptine	[no description available]	medium	24	0	indole alkaloid	antidyskinesia agent; antiparkinson drug; dopamine agonist; hormone antagonist
bromocriptine	[no description available]	medium	24	2	indole alkaloid	antidyskinesia agent; antiparkinson drug; dopamine agonist; hormone antagonist
2-[(2-ethoxyphenoxy)-phenylmethyl]morpholine	[no description available]	medium	10	0	aromatic ether
alosetron	[no description available]	medium	9	0	imidazoles; pyridoindole	antiemetic; gastrointestinal drug; serotonergic antagonist
e 4031	[no description available]	medium	5	0	sulfonamide
epinastine	[no description available]	medium	4	0	benzazepine; guanidines	anti-allergic agent; H1-receptor antagonist; histamine antagonist; ophthalmology drug
perhexiline	[no description available]	medium	15	0	piperidines	cardiovascular drug
gatifloxacin	[no description available]	medium	11	0	N-arylpiperazine; organofluorine compound; quinolinemonocarboxylic acid; quinolone antibiotic; quinolone	antiinfective agent; antimicrobial agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor
vesnarinone	[no description available]	medium	3	0	organic molecular entity
halofantrine	[no description available]	medium	6	0	phenanthrenes
sertindole	[no description available]	medium	7	0	heteroarylpiperidine; imidazolidinone; organochlorine compound; organofluorine compound; phenylindole	alpha-adrenergic antagonist; H1-receptor antagonist; second generation antipsychotic; serotonergic antagonist
ibutilide	[no description available]	medium	8	0	benzenes; organic amino compound
mizolastine	[no description available]	medium	4	0	benzimidazoles
terikalant	[no description available]	medium	3	0	piperidines
grepafloxacin	[no description available]	medium	6	0	fluoroquinolone antibiotic; quinolines; quinolone antibiotic
clarithromycin	[no description available]	medium	16	0	macrolide antibiotic	antibacterial drug; environmental contaminant; protein synthesis inhibitor; xenobiotic
tecastemizole	[no description available]	medium	2	0
moxifloxacin	[no description available]	medium	11	0	aromatic ether; cyclopropanes; fluoroquinolone antibiotic; pyrrolidinopiperidine; quinolinemonocarboxylic acid; quinolone antibiotic; quinolone	antibacterial drug
desmethylastemizole	[no description available]	medium	2	0	benzimidazoles
mefloquine hydrochloride	[no description available]	medium	1	0
dolasetron	[no description available]	medium	6	0	indolyl carboxylic acid
1-[4-[4-[[(2R)-2-(2,4-dichlorophenyl)-2-(1-imidazolylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-piperazinyl]ethanone	[no description available]	medium	1	0	piperazines
azimilide	[no description available]	medium	5	0	imidazolidine-2,4-dione
sildenafil	[no description available]	medium	13	0	piperazines; pyrazolopyrimidine; sulfonamide	EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor; vasodilator agent
atomoxetine	[no description available]	high	16	0	aromatic ether; secondary amino compound; toluenes	adrenergic uptake inhibitor; antidepressant; environmental contaminant; xenobiotic
galantamine	[no description available]	medium	9	0	benzazepine alkaloid fundamental parent; benzazepine alkaloid; organic heterotetracyclic compound; tertiary amino compound	antidote to curare poisoning; cholinergic drug; EC 3.1.1.7 (acetylcholinesterase) inhibitor; EC 3.1.1.8 (cholinesterase) inhibitor; plant metabolite
chlordesmethyldiazepam	[no description available]	medium	2	0	benzodiazepine
amitriptyline n-oxide	[no description available]	medium	1	0	organic tricyclic compound
tolamolol	[no description available]	medium	3	0
alfentanil	[no description available]	medium	9	0	monocarboxylic acid amide; piperidines	central nervous system depressant; intravenous anaesthetic; mu-opioid receptor agonist; opioid analgesic; peripheral nervous system drug
remoxipride	[no description available]	medium	9	0	dimethoxybenzene
diltiazem hydrochloride	[no description available]	medium	2	0	hydrochloride	antihypertensive agent; calcium channel blocker; vasodilator agent
nebivolol	[no description available]	medium	4	0	chromanes; diol; organofluorine compound; secondary alcohol; secondary amino compound
voriconazole	[no description available]	medium	4	0	conazole antifungal drug; difluorobenzene; pyrimidines; tertiary alcohol; triazole antifungal drug	P450 inhibitor
zithromax	[no description available]	medium	11	0	macrolide antibiotic	antibacterial drug; environmental contaminant; xenobiotic
butorphanol	[no description available]	medium	8	0	morphinane alkaloid	antitussive; kappa-opioid receptor agonist; mu-opioid receptor agonist; opioid analgesic
hoe 33342	[no description available]	medium	3	0	bibenzimidazole; N-methylpiperazine	fluorochrome
amsacrine	[no description available]	medium	5	0	acridines; aromatic ether; sulfonamide	antineoplastic agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor
mitomycin	[no description available]	medium	3	0	mitomycin	alkylating agent; antineoplastic agent
vincristine	[no description available]	medium	5	0	acetate ester; formamides; methyl ester; organic heteropentacyclic compound; organic heterotetracyclic compound; tertiary alcohol; tertiary amino compound; vinca alkaloid	antineoplastic agent; drug; microtubule-destabilising agent; plant metabolite; tubulin modulator
emetine	[no description available]	medium	8	0	isoquinoline alkaloid; pyridoisoquinoline	antiamoebic agent; anticoronaviral agent; antiinfective agent; antimalarial; antineoplastic agent; antiprotozoal drug; antiviral agent; autophagy inhibitor; emetic; expectorant; plant metabolite; protein synthesis inhibitor
vinblastine	[no description available]	medium	9	0
4'-(9-acridinylamino)methanesulfon-o-anisidide	[no description available]	medium	1	0
puromycin	[no description available]	medium	3	0	puromycins	antiinfective agent; antimicrobial agent; antineoplastic agent; EC 3.4.11.14 (cytosol alanyl aminopeptidase) inhibitor; EC 3.4.14.2 (dipeptidyl-peptidase II) inhibitor; nucleoside antibiotic; protein synthesis inhibitor
dactinomycin	[no description available]	medium	5	0	actinomycin	mutagen
valinomycin	[no description available]	medium	4	0	cyclodepsipeptide; macrocycle	antimicrobial agent; antiviral agent; bacterial metabolite; potassium ionophore
genistein	[no description available]	medium	4	0	7-hydroxyisoflavones	antineoplastic agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; geroprotector; human urinary metabolite; phytoestrogen; plant metabolite; tyrosine kinase inhibitor
sdz psc 833	[no description available]	medium	3	0	homodetic cyclic peptide
cyclosporine	[no description available]	medium	19	0	homodetic cyclic peptide	anti-asthmatic drug; anticoronaviral agent; antifungal agent; antirheumatic drug; carcinogenic agent; dermatologic drug; EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor; geroprotector; immunosuppressive agent; metabolite
sirolimus	[no description available]	medium	4	0	antibiotic antifungal drug; cyclic acetal; cyclic ketone; ether; macrolide lactam; organic heterotricyclic compound; secondary alcohol	antibacterial drug; anticoronaviral agent; antineoplastic agent; bacterial metabolite; geroprotector; immunosuppressive agent; mTOR inhibitor
sirolimus	[no description available]	medium	4	1	antibiotic antifungal drug; cyclic acetal; cyclic ketone; ether; macrolide lactam; organic heterotricyclic compound; secondary alcohol	antibacterial drug; anticoronaviral agent; antineoplastic agent; bacterial metabolite; geroprotector; immunosuppressive agent; mTOR inhibitor
oligomycin a	[no description available]	medium	1	0	antibiotic antifungal agent; diketone; oligomycin; pentol	antineoplastic agent; EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor; nematicide
flutamide	[no description available]	medium	16	0	(trifluoromethyl)benzenes; monocarboxylic acid amide	androgen antagonist; antineoplastic agent
orphenadrine	[no description available]	high	14	0	ether; tertiary amino compound	antidyskinesia agent; antiparkinson drug; H1-receptor antagonist; muscarinic antagonist; muscle relaxant; NMDA receptor antagonist; parasympatholytic
cloxacillin	[no description available]	medium	4	0	penicillin allergen; penicillin; semisynthetic derivative	antibacterial agent; antibacterial drug
erythromycin	[no description available]	medium	20	0	cyclic ketone; erythromycin
digoxin	[no description available]	medium	24	0	cardenolide glycoside; steroid saponin	anti-arrhythmia drug; cardiotonic drug; EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor; epitope
digoxin	[no description available]	medium	24	1	cardenolide glycoside; steroid saponin	anti-arrhythmia drug; cardiotonic drug; EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor; epitope
lincomycin	[no description available]	medium	5	0	carbohydrate-containing antibiotic; L-proline derivative; monocarboxylic acid amide; pyrrolidinecarboxamide; S-glycosyl compound	antimicrobial agent; bacterial metabolite
dextromethorphan	[no description available]	medium	17	0	6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene	antitussive; environmental contaminant; neurotoxin; NMDA receptor antagonist; oneirogen; prodrug; xenobiotic
dextromethorphan	[no description available]	medium	17	3	6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene	antitussive; environmental contaminant; neurotoxin; NMDA receptor antagonist; oneirogen; prodrug; xenobiotic
enalapril	[no description available]	medium	10	0	dicarboxylic acid monoester; dipeptide	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; geroprotector; prodrug
azlocillin	[no description available]	medium	3	0	penicillin allergen; penicillin; semisynthetic derivative	antibacterial drug
acetone	[no description available]	medium	4	0	ketone body; methyl ketone; propanones; volatile organic compound	EC 3.5.1.4 (amidase) inhibitor; human metabolite; polar aprotic solvent
1-butanol	[no description available]	medium	2	0	alkyl alcohol; primary alcohol; short-chain primary fatty alcohol	human metabolite; mouse metabolite; protic solvent
chloroacetic acid	[no description available]	medium	1	0	chlorocarboxylic acid; haloacetic acid	alkylating agent; herbicide
2-cresol	[no description available]	medium	2	0	cresol	human xenobiotic metabolite
3-cresol	[no description available]	medium	1	0	cresol	human xenobiotic metabolite
guaiacol	[no description available]	medium	2	0	guaiacols	disinfectant; EC 1.1.1.25 (shikimate dehydrogenase) inhibitor; expectorant; plant metabolite
phenylacetic acid	[no description available]	medium	1	0	benzenes; monocarboxylic acid; phenylacetic acids	allergen; Aspergillus metabolite; auxin; EC 6.4.1.1 (pyruvate carboxylase) inhibitor; Escherichia coli metabolite; human metabolite; plant growth retardant; plant metabolite; Saccharomyces cerevisiae metabolite; toxin
propionic acid	[no description available]	medium	2	0	saturated fatty acid; short-chain fatty acid	antifungal drug
thiophane	[no description available]	medium	1	0	saturated organic heteromonocyclic parent; tetrahydrothiophenes
flumequine	[no description available]	medium	3	0	3-oxo monocarboxylic acid; organofluorine compound; pyridoquinoline; quinolone antibiotic
4-chlorophenol	[no description available]	medium	1	0	monochlorophenol
phenazopyridine	[no description available]	medium	3	0	diaminopyridine; monoazo compound	anticoronaviral agent; carcinogenic agent; local anaesthetic; non-narcotic analgesic
physostigmine	[no description available]	medium	21	0	carbamate ester; indole alkaloid	antidote to curare poisoning; EC 3.1.1.8 (cholinesterase) inhibitor; miotic
aminopyrine	[no description available]	medium	11	0	pyrazolone; tertiary amino compound	antipyretic; environmental contaminant; non-narcotic analgesic; non-steroidal anti-inflammatory drug; xenobiotic
chloroform	[no description available]	medium	7	0	chloromethanes; one-carbon compound	carcinogenic agent; central nervous system drug; inhalation anaesthetic; non-polar solvent; refrigerant
n-pentanol	[no description available]	medium	1	0	pentanol; short-chain primary fatty alcohol	human metabolite; plant metabolite
trichloroacetic acid	[no description available]	medium	2	0	monocarboxylic acid; organochlorine compound	carcinogenic agent; metabolite; mouse metabolite
isobutyl alcohol	[no description available]	medium	1	0	alkyl alcohol; primary alcohol	Saccharomyces cerevisiae metabolite
dichloroacetic acid	[no description available]	medium	2	0	monocarboxylic acid; organochlorine compound	astringent; marine metabolite
2,6-dichlorophenol	[no description available]	medium	1	0	dichlorophenol
2-tert-butylphenol	[no description available]	medium	1	0	alkylbenzene
2-isopropylphenol	[no description available]	medium	1	0	phenols
2-nitroaniline	[no description available]	medium	2	0
2-nitrophenol	[no description available]	medium	2	0	2-nitrophenols
2-toluidine	[no description available]	medium	1	0	aminotoluene	carcinogenic agent
2-bromophenol	[no description available]	medium	3	0	bromophenol	marine metabolite
2-chlorophenol	[no description available]	medium	2	0	2-halophenol; monochlorophenol
3,4-dimethylphenol	[no description available]	medium	1	0	phenols
2,5-xylenol	[no description available]	medium	1	0	phenols	animal metabolite; volatile oil component
3-nitroaniline	[no description available]	medium	2	0
4-nitroaniline	[no description available]	medium	2	0	nitroaniline	bacterial xenobiotic metabolite
4-anisic acid	[no description available]	medium	1	0	methoxybenzoic acid	plant metabolite
benzylamine	[no description available]	medium	1	0	aralkylamine; primary amine	allergen; EC 3.5.5.1 (nitrilase) inhibitor; plant metabolite
methylaniline	[no description available]	medium	1	0	methylaniline; phenylalkylamine; secondary amine
methylphenylsulfide	[no description available]	medium	1	0	aryl sulfide; benzenes
2,4-dimethylphenol	[no description available]	medium	2	0	aromatic fungicide; phenols	disinfectant; volatile oil component
4-bromophenol	[no description available]	medium	3	0	bromophenol	human urinary metabolite; human xenobiotic metabolite; marine metabolite; mouse metabolite; persistent organic pollutant; rat metabolite
4-toluidine	[no description available]	medium	1	0	aminotoluene
propylamine	[no description available]	medium	1	0	alkylamines
2-pentanone	[no description available]	medium	1	0	methyl ketone; pentanone	plant metabolite
3-chloroaniline	[no description available]	medium	2	0
3,5-xylenol	[no description available]	medium	1	0	phenols	xenobiotic metabolite
propyl acetate	[no description available]	medium	1	0	acetate ester	fragrance; plant metabolite
n-butylamine	[no description available]	medium	2	0	primary aliphatic amine
1-hexanol	[no description available]	medium	1	0	hexanol; primary alcohol	alarm pheromone; antibacterial agent; fragrance; plant metabolite
heptanol	[no description available]	medium	1	0	heptanol; primary alcohol	flavouring agent; fragrance; gap junctional intercellular communication inhibitor; plant metabolite
isoquinoline	[no description available]	medium	2	0	azaarene; isoquinolines; mancude organic heterobicyclic parent; ortho-fused heteroarene
3-hydroxyanisole	[no description available]	medium	1	0	monomethoxybenzene; phenols
3-fluorophenol	[no description available]	medium	1	0
3-nitrophenol	[no description available]	medium	2	0	3-nitrophenols
2,6-xylenol	[no description available]	medium	1	0	hydroxytoluene
2-methoxybenzoic acid	[no description available]	medium	1	0	methoxybenzoic acid	flavouring agent; non-steroidal anti-inflammatory drug
iodobenzene	[no description available]	medium	1	0
methyl n-butyl ketone	[no description available]	medium	1	0	ketone
2-cyanophenol	[no description available]	medium	1	0	benzenes; nitrile
4-cyanophenol	[no description available]	medium	2	0	phenols	EC 1.4.3.4 (monoamine oxidase) inhibitor
4-phenylpyridine	[no description available]	medium	1	0	phenylpyridine
diphenyl sulfoxide	[no description available]	medium	2	0	sulfoxide
methyl phenyl sulfoxide	[no description available]	medium	2	0	benzenes; sulfoxide
azatadine	[no description available]	medium	1	0	benzocycloheptapyridine; tertiary amine	anti-allergic agent; H1-receptor antagonist
dimethindene	[no description available]	medium	1	0	indene
olsalazine	[no description available]	medium	8	0	azobenzenes; dicarboxylic acid	non-steroidal anti-inflammatory drug; prodrug
foscarnet sodium	[no description available]	medium	2	0	one-carbon compound; organic sodium salt	antiviral drug
cicletanine	[no description available]	medium	1	0	organochlorine compound
4-trifluoromethylphenol	[no description available]	medium	1	0	(trifluoromethyl)benzenes; phenols	drug metabolite; marine xenobiotic metabolite
cortisone	[no description available]	medium	5	0	11-oxo steroid; 17alpha-hydroxy steroid; 20-oxo steroid; 21-hydroxy steroid; 3-oxo-Delta(4) steroid; C21-steroid; glucocorticoid; primary alpha-hydroxy ketone; tertiary alpha-hydroxy ketone	human metabolite; mouse metabolite
cortodoxone	[no description available]	medium	1	0	deoxycortisol; glucocorticoid; primary alpha-hydroxy ketone; tertiary alpha-hydroxy ketone	human metabolite; mouse metabolite
diclofenac sodium	[no description available]	medium	2	0	organic sodium salt
granisetron	[no description available]	medium	9	0	aromatic amide; indazoles
lidoflazine	[no description available]	medium	2	0	diarylmethane
ziprasidone	[no description available]	medium	13	0	1,2-benzisothiazole; indolones; organochlorine compound; piperazines	antipsychotic agent; dopaminergic antagonist; histamine antagonist; muscarinic antagonist; psychotropic drug; serotonergic antagonist
2-ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine	[no description available]	medium	1	0
rhodamine 123	[no description available]	medium	3	0	organic cation; xanthene dye	fluorochrome
parathion	[no description available]	medium	1	0	C-nitro compound; organic thiophosphate; organothiophosphate insecticide	acaricide; agrochemical; avicide; EC 3.1.1.7 (acetylcholinesterase) inhibitor; EC 3.1.1.8 (cholinesterase) inhibitor; mouse metabolite
n-methyl-3,4-methylenedioxyamphetamine	[no description available]	medium	11	0	amphetamines; benzodioxoles	neurotoxin
benzyl isothiocyanate	[no description available]	medium	1	0	benzenes; isothiocyanate	antibacterial drug
5-methoxypsoralen	[no description available]	medium	1	0	5-methoxyfurocoumarin; organic heterotricyclic compound; psoralens	hepatoprotective agent; plant metabolite
disulfiram	[no description available]	medium	17	0	organic disulfide; organosulfur acaricide	angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor; EC 3.1.1.1 (carboxylesterase) inhibitor; EC 3.1.1.8 (cholinesterase) inhibitor; EC 5.99.1.2 (DNA topoisomerase) inhibitor; ferroptosis inducer; fungicide; NF-kappaB inhibitor
furafylline	[no description available]	medium	2	0	oxopurine
halothane	[no description available]	medium	6	0	haloalkane; organobromine compound; organochlorine compound; organofluorine compound	inhalation anaesthetic
phenelzine	[no description available]	medium	69	0	primary amine
phenelzine	[no description available]	medium	69	4	primary amine
methoxsalen	[no description available]	medium	3	0	aromatic ether; psoralens	antineoplastic agent; cross-linking reagent; dermatologic drug; photosensitizing agent; plant metabolite
clorgyline	[no description available]	high	48	4	aromatic ether; dichlorobenzene; terminal acetylenic compound; tertiary amino compound	antidepressant; EC 1.4.3.4 (monoamine oxidase) inhibitor
clorgyline	[no description available]	high	48	0	aromatic ether; dichlorobenzene; terminal acetylenic compound; tertiary amino compound	antidepressant; EC 1.4.3.4 (monoamine oxidase) inhibitor
thiotepa	[no description available]	medium	8	0	aziridines
ticlopidine	[no description available]	medium	10	0	monochlorobenzenes; thienopyridine	anticoagulant; fibrin modulating drug; hematologic agent; P2Y12 receptor antagonist; platelet aggregation inhibitor
delavirdine	[no description available]	medium	3	0	aminopyridine; indolecarboxamide; N-acylpiperazine; sulfonamide	antiviral drug; HIV-1 reverse transcriptase inhibitor
ficusin	[no description available]	medium	1	0	psoralens	plant metabolite
acetylene	[no description available]	medium	1	0	alkyne; gas molecular entity; terminal acetylenic compound
cumene hydroperoxide	[no description available]	medium	1	0	peroxol	environmental contaminant; Mycoplasma genitalium metabolite; oxidising agent
dihydralazine	[no description available]	medium	3	0	phthalazines
beta-nicotyrine	[no description available]	medium	1	0	pyridines
n-methylcarbazole	[no description available]	medium	1	0
phenethyl isothiocyanate	[no description available]	medium	3	0	isothiocyanate	antineoplastic agent; EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor; metabolite
4-ethynylbiphenyl	[no description available]	medium	1	0
4-ipomeanol	[no description available]	medium	1	0	aromatic ketone
ticrynafen	[no description available]	medium	6	0	aromatic ether; aromatic ketone; dichlorobenzene; monocarboxylic acid; thiophenes	antihypertensive agent; hepatotoxic agent; loop diuretic
oltipraz	[no description available]	medium	1	0	1,2-dithiole; pyrazines	angiogenesis modulating agent; antimutagen; antineoplastic agent; antioxidant; EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor; neurotoxin; protective agent; schistosomicide drug
mifepristone	[no description available]	medium	8	0	3-oxo-Delta(4) steroid; acetylenic compound; tertiary amino compound	abortifacient; contraceptive drug; hormone antagonist; synthetic oral contraceptive
zileuton	[no description available]	medium	8	0	1-benzothiophenes; ureas	anti-asthmatic drug; EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor; ferroptosis inhibitor; leukotriene antagonist; non-steroidal anti-inflammatory drug
clopidogrel	[no description available]	medium	2	0	methyl ester; monochlorobenzenes; thienopyridine	anticoagulant; P2Y12 receptor antagonist; platelet aggregation inhibitor
irinotecan	[no description available]	medium	7	0	carbamate ester; delta-lactone; N-acylpiperidine; pyranoindolizinoquinoline; ring assembly; tertiary alcohol; tertiary amino compound	antineoplastic agent; apoptosis inducer; EC 5.99.1.2 (DNA topoisomerase) inhibitor; prodrug
nelfinavir	[no description available]	medium	6	0	aryl sulfide; benzamides; organic heterobicyclic compound; phenols; secondary alcohol; tertiary amino compound	antineoplastic agent; HIV protease inhibitor
amprenavir	[no description available]	medium	5	0	carbamate ester; sulfonamide; tetrahydrofuryl ester	antiviral drug; HIV protease inhibitor
rutecarpine	[no description available]	medium	1	0	beta-carbolines
dexverapamil	[no description available]	medium	2	0	2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile	EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor
3,5-dicarbethoxy-2,6-dimethyl-4-ethyl-1,4-dihydropyridine	[no description available]	medium	1	0
5-phenyl-1-pentyne	[no description available]	medium	1	0
lekoptin	[no description available]	medium	2	0	2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile
lopinavir	[no description available]	medium	7	0	amphetamines; dicarboxylic acid diamide	anticoronaviral agent; antiviral drug; HIV protease inhibitor
2-(3,4-dimethoxyphenyl)-5-amino-2-isopropylvaleronitrile	[no description available]	medium	1	0	dimethoxybenzene; nitrile; secondary amino compound	drug metabolite; marine xenobiotic metabolite
sn 38	[no description available]	medium	1	0	delta-lactone; phenols; pyranoindolizinoquinoline; tertiary alcohol	antineoplastic agent; apoptosis inducer; drug metabolite; EC 5.99.1.2 (DNA topoisomerase) inhibitor
norverapamil	[no description available]	medium	2	0	aromatic ether; nitrile; polyether; secondary amino compound
n-monodemethyldiltiazem	[no description available]	medium	3	0	benzothiazepine
2-ethynylnaphthalene	[no description available]	medium	1	0
peroxynitrous acid	[no description available]	medium	1	0	nitrogen oxoacid
glabridin	[no description available]	medium	1	0	hydroxyisoflavans	antiplasmodial drug
3-(2-(2,4,6-trimethylphenyl)thioethyl)-4-methylsydnone	[no description available]	medium	1	0
schisantherin a	[no description available]	medium	1	0	tannin
1-ethynylpyrene	[no description available]	medium	1	0
diallyl sulfone	[no description available]	medium	1	0
l 694,458	[no description available]	medium	3	0
limonin	[no description available]	medium	1	0	epoxide; furans; hexacyclic triterpenoid; lactone; limonoid; organic heterohexacyclic compound	inhibitor; metabolite; volatile oil component
9-ethynylphenanthrene	[no description available]	medium	1	0
dihydrocubebin	[no description available]	medium	1	0	benzodioxoles; butanediols; glycol; lignan
hydrastine	[no description available]	medium	1	0	isoquinolines	metabolite
troleandomycin	[no description available]	medium	6	0	acetate ester; epoxide; macrolide antibiotic; monosaccharide derivative; polyketide; semisynthetic derivative	EC 1.14.13.97 (taurochenodeoxycholate 6alpha-hydroxylase) inhibitor; xenobiotic
atorvastatin calcium	[no description available]	medium	1	0
menthofuran	[no description available]	medium	1	0	1-benzofurans; monoterpenoid	nematicide; plant metabolite
ritonavir	[no description available]	medium	16	0	1,3-thiazoles; carbamate ester; carboxamide; L-valine derivative; ureas	antiviral drug; environmental contaminant; HIV protease inhibitor; xenobiotic
ritonavir	[no description available]	medium	16	1	1,3-thiazoles; carbamate ester; carboxamide; L-valine derivative; ureas	antiviral drug; environmental contaminant; HIV protease inhibitor; xenobiotic
saquinavir	[no description available]	medium	12	0	L-asparagine derivative; quinolines	antiviral drug; HIV protease inhibitor
yatein	[no description available]	medium	1	0	benzodioxoles; butan-4-olide; lignan; methoxybenzenes	plant metabolite
hinokinin	[no description available]	medium	1	0	benzodioxoles; gamma-lactone; lignan	trypanocidal drug
resveratrol	[no description available]	medium	4	0	resveratrol	antioxidant; phytoalexin; plant metabolite; quorum sensing inhibitor; radical scavenger
cannabidiol	[no description available]	medium	2	0	olefinic compound; phytocannabinoid; resorcinols	antimicrobial agent; plant metabolite
methimazole	[no description available]	medium	13	0	1,3-dihydroimidazole-2-thiones	antithyroid drug
capsaicin	[no description available]	medium	10	0	capsaicinoid	non-narcotic analgesic; TRPV1 agonist; voltage-gated sodium channel blocker
capsaicin	[no description available]	medium	10	1	capsaicinoid	non-narcotic analgesic; TRPV1 agonist; voltage-gated sodium channel blocker
gestodene	[no description available]	medium	4	0	steroid	estrogen
desdimethyltamoxifen	[no description available]	medium	1	0	stilbenoid
silybin	[no description available]	medium	1	0
bergaptol	[no description available]	medium	1	0	5-hydroxyfurocoumarin; psoralens
onapristone	[no description available]	medium	1	0
indinavir sulfate	[no description available]	medium	12	0	dicarboxylic acid diamide; N-(2-hydroxyethyl)piperazine; piperazinecarboxamide	HIV protease inhibitor
bergamottin	[no description available]	medium	1	0	furanocoumarin	metabolite
l 754394	[no description available]	medium	1	0
6',7'-dihydroxybergamottin	[no description available]	medium	1	0	psoralens
lilopristone	[no description available]	medium	1	0
azamulin	[no description available]	medium	1	0
indoleacetic acid	[no description available]	medium	1	0	indole-3-acetic acids; monocarboxylic acid	auxin; human metabolite; mouse metabolite; plant hormone; plant metabolite
diazinon	[no description available]	medium	2	0	organic thiophosphate; pyrimidines	acaricide; agrochemical; EC 3.1.1.7 (acetylcholinesterase) inhibitor; EC 3.1.1.8 (cholinesterase) inhibitor; environmental contaminant; nematicide; xenobiotic
indolepropionic acid	[no description available]	medium	1	0	indol-3-yl carboxylic acid	auxin; human metabolite; plant metabolite
fenamic acid	[no description available]	medium	1	0	aminobenzoic acid; secondary amino compound	membrane transport modulator
diethyl phthalate	[no description available]	medium	1	0	diester; ethyl ester; phthalate ester	neurotoxin; plasticiser; teratogenic agent
2,5-dichloronitrobenzene	[no description available]	medium	1	0
2-chloroaniline	[no description available]	medium	1	0
2,4-dichlorophenol	[no description available]	medium	1	0	dichlorophenol
dimethyl phthalate	[no description available]	medium	1	0	diester; methyl ester; phthalate ester
tryptophol	[no description available]	medium	1	0	indolyl alcohol	auxin; plant metabolite; Saccharomyces cerevisiae metabolite
methidathion	[no description available]	medium	2	0	organic thiophosphate; organothiophosphate insecticide	acaricide; agrochemical; EC 3.1.1.7 (acetylcholinesterase) inhibitor
bpmc	[no description available]	medium	2	0	carbamate ester	agrochemical; EC 3.1.1.7 (acetylcholinesterase) inhibitor; environmental contaminant; herbicide; insecticide
salithion	[no description available]	medium	2	0	organic thiophosphate
o,o-diisopropyl-s-benzylthiophosphate	[no description available]	medium	1	0	organic thiophosphate	antifungal agrochemical; phospholipid biosynthesis inhibitor
benthiocarb	[no description available]	medium	2	0	monochlorobenzenes; monothiocarbamic ester
indole-3-carboxylic acid	[no description available]	medium	1	0	indol-3-yl carboxylic acid	bacterial metabolite; human metabolite
1,2-dibenzoyl-tert-butylhydrazine	[no description available]	medium	2	0	bisacylhydrazine insecticide
tebufenozide	[no description available]	medium	2	0	carbohydrazide	ecdysone agonist; environmental contaminant; xenobiotic
n-acetyltryptophanamide	[no description available]	medium	1	0	acetamides; L-tryptophan derivative; primary carboxamide; secondary carboxamide
methoxyfenozide	[no description available]	medium	2	0	carbohydrazide; monomethoxybenzene	environmental contaminant; insecticide; xenobiotic
rh-0345	[no description available]	medium	2	0	bisacylhydrazine insecticide; monochlorobenzenes
tryptophanamide	[no description available]	medium	1	0	amino acid amide; tryptophan derivative	human metabolite
cyclo(glycyltryptophyl)	[no description available]	medium	1	0	indoles	metabolite
chromafenozide	[no description available]	medium	2	0	bisacylhydrazine insecticide
cyclo(tyrosyl-tyrosyl)	[no description available]	medium	1	0	cyclo(tyrosyl-tyrosyl)	metabolite
imidacloprid	[no description available]	medium	2	0	imidacloprid; imidazolidines; monochloropyridine	environmental contaminant; genotoxin; neonicotinoid insectide; nicotinic acetylcholine receptor agonist; xenobiotic
desethylchloroquine	[no description available]	medium	2	0	aminoquinoline
antazoline	[no description available]	medium	3	0	aromatic amine; imidazolines; tertiary amino compound	cholinergic antagonist; H1-receptor antagonist; xenobiotic
benfluorex	[no description available]	medium	1	0	benzoate ester
bromhexine	[no description available]	medium	6	0	organobromine compound; substituted aniline; tertiary amino compound	mucolytic
bromopride	[no description available]	medium	4	0	benzamides
bromperidol	[no description available]	medium	2	0	aromatic ketone
bromperidol	[no description available]	medium	2	1	aromatic ketone
carbetapentane	[no description available]	medium	2	0	benzenes
clebopride	[no description available]	medium	2	0	piperidines
clomiphene	[no description available]	medium	5	0	tertiary amine	estrogen antagonist; estrogen receptor modulator
cloperastine	[no description available]	medium	2	0	diarylmethane
cyclobenzaprine	[no description available]	medium	6	0	carbotricyclic compound	antidepressant; muscle relaxant; tranquilizing drug
diphenylpyraline	[no description available]	medium	2	0	piperidines; tertiary amine	cholinergic antagonist; H1-receptor antagonist
donepezil	[no description available]	medium	22	0	aromatic ether; indanones; piperidines; racemate	EC 3.1.1.7 (acetylcholinesterase) inhibitor; EC 3.1.1.8 (cholinesterase) inhibitor; nootropic agent
cycloadiphenine	[no description available]	medium	1	0	benzenes
fendiline	[no description available]	medium	5	0	diarylmethane
fipexide	[no description available]	medium	6	0	benzodioxoles
flavoxate	[no description available]	medium	4	0	carboxylic ester; flavones; piperidines; tertiary amino compound	antispasmodic drug; muscarinic antagonist; parasympatholytic
hydroxyurea	[no description available]	medium	12	0	one-carbon compound; ureas	antimetabolite; antimitotic; antineoplastic agent; DNA synthesis inhibitor; EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor; genotoxin; immunomodulator; radical scavenger; teratogenic agent
alverine	[no description available]	medium	1	0	tertiary amine	antispasmodic drug
mebeverine	[no description available]	medium	1	0	methoxybenzoic acid
mecamylamine	[no description available]	medium	6	0	primary aliphatic amine
memantine	[no description available]	high	12	0	adamantanes; primary aliphatic amine	antidepressant; antiparkinson drug; dopaminergic agent; neuroprotective agent; NMDA receptor antagonist
norfluoxetine	[no description available]	medium	15	0	(trifluoromethyl)benzenes
oxidopamine	[no description available]	medium	192	0	benzenetriol; catecholamine; primary amino compound	drug metabolite; human metabolite; neurotoxin
oxybutynin	[no description available]	medium	11	0	acetylenic compound; carboxylic ester; racemate; tertiary alcohol; tertiary amino compound	antispasmodic drug; calcium channel blocker; local anaesthetic; muscarinic antagonist; muscle relaxant; parasympatholytic
oxyphencyclimine	[no description available]	medium	1	0	monocarboxylic acid
periciazine	[no description available]	medium	2	0	hydroxypiperidine; nitrile; phenothiazines	adrenergic antagonist; first generation antipsychotic; sedative
pimethixene	[no description available]	medium	1	0	thioxanthenes
pridinol	[no description available]	medium	1	0	piperidines; tertiary alcohol	antiparkinson drug; muscle relaxant
ritanserin	[no description available]	high	6	0	organofluorine compound; piperidines; thiazolopyrimidine	antidepressant; antipsychotic agent; anxiolytic drug; dopaminergic antagonist; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; serotonergic antagonist
sibutramine	[no description available]	medium	6	0	organochlorine compound; tertiary amino compound	anti-obesity agent; serotonin uptake inhibitor
2-(octylamino)-1-[4-(propan-2-ylthio)phenyl]-1-propanol	[no description available]	medium	3	0	alkylbenzene
tofisopam	[no description available]	medium	1	0	organic molecular entity
trihexyphenidyl	[no description available]	medium	9	0	amine
xylometazoline	[no description available]	medium	2	0	alkylbenzene
camylofine	[no description available]	medium	2	0	alpha-amino acid ester
cycloheximide	[no description available]	medium	3	0	antibiotic fungicide; cyclic ketone; dicarboximide; piperidine antibiotic; piperidones; secondary alcohol	anticoronaviral agent; bacterial metabolite; ferroptosis inhibitor; neuroprotective agent; protein synthesis inhibitor
azacitidine	[no description available]	medium	5	0	N-glycosyl-1,3,5-triazine; nucleoside analogue	antineoplastic agent
flupirtine	[no description available]	medium	6	0	aminopyridine
esreboxetine	[no description available]	medium	4	0	aromatic ether
lercanidipine	[no description available]	medium	1	0	diarylmethane
cloricromen	[no description available]	medium	1	0	coumarins
demecolcine	[no description available]	medium	1	0	alkaloid; secondary amino compound	antineoplastic agent; microtubule-destabilising agent
noscapine	[no description available]	medium	2	0	aromatic ether; benzylisoquinoline alkaloid; cyclic acetal; isobenzofuranone; organic heterobicyclic compound; organic heterotricyclic compound; tertiary amino compound	antineoplastic agent; antitussive; apoptosis inducer; plant metabolite
vinpocetine	[no description available]	medium	4	0	alkaloid	geroprotector
etomidate	[no description available]	medium	5	0	ethyl ester; imidazoles	intravenous anaesthetic; sedative
harmine	[no description available]	medium	2	0	harmala alkaloid	anti-HIV agent; EC 1.4.3.4 (monoamine oxidase) inhibitor; metabolite
methiothepin	[no description available]	medium	3	0	aryl sulfide; dibenzothiepine; N-alkylpiperazine; tertiary amino compound	antipsychotic agent; dopaminergic antagonist; geroprotector; serotonergic antagonist
nan 190	[no description available]	medium	3	0	N-alkylpiperazine; N-arylpiperazine; phthalimides	serotonergic antagonist
octopamine	[no description available]	medium	14	0	phenylethanolamines; tyramines	neurotransmitter
tyramine	[no description available]	medium	155	0	monoamine molecular messenger; primary amino compound; tyramines	EC 3.1.1.8 (cholinesterase) inhibitor; Escherichia coli metabolite; human metabolite; mouse metabolite; neurotransmitter
tyramine	[no description available]	medium	155	10	monoamine molecular messenger; primary amino compound; tyramines	EC 3.1.1.8 (cholinesterase) inhibitor; Escherichia coli metabolite; human metabolite; mouse metabolite; neurotransmitter
phenylalanine	[no description available]	medium	17	0	amino acid zwitterion; erythrose 4-phosphate/phosphoenolpyruvate family amino acid; L-alpha-amino acid; phenylalanine; proteinogenic amino acid	algal metabolite; EC 3.1.3.1 (alkaline phosphatase) inhibitor; Escherichia coli metabolite; human xenobiotic metabolite; micronutrient; mouse metabolite; nutraceutical; plant metabolite; Saccharomyces cerevisiae metabolite
phenylalanine	[no description available]	medium	17	1	amino acid zwitterion; erythrose 4-phosphate/phosphoenolpyruvate family amino acid; L-alpha-amino acid; phenylalanine; proteinogenic amino acid	algal metabolite; EC 3.1.3.1 (alkaline phosphatase) inhibitor; Escherichia coli metabolite; human xenobiotic metabolite; micronutrient; mouse metabolite; nutraceutical; plant metabolite; Saccharomyces cerevisiae metabolite
gramine	[no description available]	medium	1	0	aminoalkylindole; indole alkaloid; tertiary amino compound	antibacterial agent; antiviral agent; plant metabolite; serotonergic antagonist
ipsapirone	[no description available]	medium	3	0	N-arylpiperazine
eltoprazine	[no description available]	medium	1	0
mm 77	[no description available]	medium	1	0	piperazines
aminocaproic acid	[no description available]	medium	5	0	amino acid zwitterion; epsilon-amino acid; omega-amino fatty acid	antifibrinolytic drug; hematologic agent; metabolite
enprofylline	[no description available]	medium	3	0	oxopurine	anti-arrhythmia drug; anti-asthmatic drug; bronchodilator agent; non-steroidal anti-inflammatory drug
acetazolamide	[no description available]	medium	10	0	monocarboxylic acid amide; sulfonamide; thiadiazoles	anticonvulsant; diuretic; EC 4.2.1.1 (carbonic anhydrase) inhibitor
alfuzosin	[no description available]	medium	3	0	monocarboxylic acid amide; quinazolines; tetrahydrofuranol	alpha-adrenergic antagonist; antihypertensive agent; antineoplastic agent
diatrizoic acid	[no description available]	medium	3	0	acetamides; benzoic acids; organoiodine compound	environmental contaminant; radioopaque medium; xenobiotic
buflomedil	[no description available]	medium	3	0	aromatic ketone
bunazosin	[no description available]	medium	2	0	quinazolines
busulfan	[no description available]	medium	11	0	methanesulfonate ester	alkylating agent; antineoplastic agent; carcinogenic agent; insect sterilant; teratogenic agent
metrizoate	[no description available]	medium	3	0	monocarboxylic acid	radioopaque medium
carmustine	[no description available]	medium	6	0	N-nitrosoureas; organochlorine compound	alkylating agent; antineoplastic agent
chlorazepate	[no description available]	medium	3	0	1,4-benzodiazepinone	anticonvulsant; anxiolytic drug; GABA modulator; prodrug
doxapram	[no description available]	medium	4	0	morpholines; pyrrolidin-2-ones	central nervous system stimulant
dyphylline	[no description available]	medium	5	0	oxopurine; propane-1,2-diols	bronchodilator agent; EC 3.1.4.* (phosphoric diester hydrolase) inhibitor; muscle relaxant; vasodilator agent
fenspiride	[no description available]	medium	2	0	azaspiro compound
gabapentin	[no description available]	medium	14	0	gamma-amino acid	anticonvulsant; calcium channel blocker; environmental contaminant; xenobiotic
glimepiride	[no description available]	medium	12	0	sulfonamide
hydroflumethiazide	[no description available]	medium	7	0	benzothiadiazine; thiazide	antihypertensive agent; diuretic
hydroxychloroquine	[no description available]	medium	2	0	aminoquinoline; organochlorine compound; primary alcohol; secondary amino compound; tertiary amino compound	anticoronaviral agent; antimalarial; antirheumatic drug; dermatologic drug
hypericin	[no description available]	medium	1	0
ifosfamide	[no description available]	medium	9	0	ifosfamides	alkylating agent; antineoplastic agent; environmental contaminant; immunosuppressive agent; xenobiotic
iohexol	[no description available]	medium	2	0	benzenedicarboxamide; organoiodine compound	environmental contaminant; radioopaque medium; xenobiotic
iopromide	[no description available]	medium	2	0	dicarboxylic acid diamide; organoiodine compound	environmental contaminant; nephrotoxic agent; radioopaque medium; xenobiotic
iothalamic acid	[no description available]	medium	2	0	organic molecular entity
avapro	[no description available]	medium	7	0	azaspiro compound; biphenylyltetrazole	angiotensin receptor antagonist; antihypertensive agent; environmental contaminant; xenobiotic
letrozole	[no description available]	medium	7	0	nitrile; triazoles	antineoplastic agent; EC 1.14.14.14 (aromatase) inhibitor
metformin	[no description available]	medium	16	0	guanidines	environmental contaminant; geroprotector; hypoglycemic agent; xenobiotic
methapyrilene	[no description available]	medium	6	0	ethylenediamine derivative	anti-allergic agent; carcinogenic agent; H1-receptor antagonist; sedative
methylphenidate	[no description available]	medium	79	0	beta-amino acid ester; methyl ester; piperidines
methylphenidate	[no description available]	medium	79	7	beta-amino acid ester; methyl ester; piperidines
acecainide	[no description available]	medium	7	0	acetamides; benzamides	anti-arrhythmia drug
naratriptan	[no description available]	medium	5	0	heteroarylpiperidine; sulfonamide; tryptamines	serotonergic agonist; vasoconstrictor agent
nefopam	[no description available]	medium	6	0	benzoxazocine; tertiary amino compound
oxiracetam	[no description available]	medium	4	0	organonitrogen compound; organooxygen compound
pamidronate	[no description available]	medium	5	0	phosphonoacetic acid
pantoprazole	[no description available]	medium	8	0	aromatic ether; benzimidazoles; organofluorine compound; pyridines; sulfoxide	anti-ulcer drug; EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor; environmental contaminant; xenobiotic
pentamidine	[no description available]	medium	6	0	aromatic ether; carboxamidine; diether	anti-inflammatory agent; antifungal agent; calmodulin antagonist; chemokine receptor 5 antagonist; EC 2.3.1.48 (histone acetyltransferase) inhibitor; NMDA receptor antagonist; S100 calcium-binding protein B inhibitor; trypanocidal drug; xenobiotic
moxonidine	[no description available]	medium	5	0	organohalogen compound; pyrimidines
pimobendan	[no description available]	medium	1	0	benzimidazoles; pyridazinone	cardiotonic drug; EC 3.1.4.* (phosphoric diester hydrolase) inhibitor; vasodilator agent
piretanide	[no description available]	medium	3	0	aromatic ether
pyridostigmine	[no description available]	medium	4	0	pyridinium ion
rabeprazole	[no description available]	medium	5	0	benzimidazoles; pyridines; sulfoxide	anti-ulcer drug; EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor
rizatriptan	[no description available]	medium	4	0	tryptamines	anti-inflammatory drug; serotonergic agonist; vasoconstrictor agent
risedronic acid	[no description available]	medium	5	0	pyridines
imatinib	[no description available]	medium	7	0	aromatic amine; benzamides; N-methylpiperazine; pyridines; pyrimidines	antineoplastic agent; apoptosis inducer; tyrosine kinase inhibitor
vorinostat	[no description available]	medium	4	0	dicarboxylic acid diamide; hydroxamic acid	antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor
suramin	[no description available]	medium	10	0	naphthalenesulfonic acid; phenylureas; secondary carboxamide	angiogenesis inhibitor; antinematodal drug; antineoplastic agent; apoptosis inhibitor; EC 2.7.11.13 (protein kinase C) inhibitor; GABA antagonist; GABA-gated chloride channel antagonist; purinergic receptor P2 antagonist; ryanodine receptor agonist; trypanocidal drug
temozolomide	[no description available]	medium	5	0	imidazotetrazine; monocarboxylic acid amide; triazene derivative	alkylating agent; antineoplastic agent; prodrug
thalidomide	[no description available]	medium	6	0	phthalimides; piperidones
tinidazole	[no description available]	medium	7	0	imidazoles	antiamoebic agent; antibacterial drug; antiparasitic agent; antiprotozoal drug
trimetrexate	[no description available]	medium	3	0
zaleplon	[no description available]	medium	5	0	nitrile; pyrazolopyrimidine	anticonvulsant; anxiolytic drug; central nervous system depressant; sedative
zolpidem	[no description available]	medium	8	0	imidazopyridine	central nervous system depressant; GABA agonist; sedative
zopiclone	[no description available]	medium	5	0	monochloropyridine; pyrrolopyrazine	central nervous system depressant; sedative
cephaloridine	[no description available]	medium	3	0	beta-lactam antibiotic allergen; cephalosporin; semisynthetic derivative	antibacterial drug
penicillin g	[no description available]	medium	9	0	penicillin allergen; penicillin	antibacterial drug; drug allergen; epitope
cephalothin	[no description available]	medium	2	0	azabicycloalkene; beta-lactam antibiotic allergen; carboxylic acid; cephalosporin; semisynthetic derivative; thiophenes	antibacterial drug; antimicrobial agent
kanamycin a	[no description available]	medium	6	0	kanamycins	bacterial metabolite
methicillin	[no description available]	medium	2	0	penicillin allergen; penicillin	antibacterial drug
triamcinolone acetonide	[no description available]	medium	2	0	11beta-hydroxy steroid; 20-oxo steroid; 21-hydroxy steroid; 3-oxo-Delta(4) steroid; cyclic ketal; fluorinated steroid; glucocorticoid; primary alpha-hydroxy ketone	anti-allergic agent; anti-inflammatory drug
isosorbide dinitrate	[no description available]	medium	4	0	glucitol derivative; nitrate ester	nitric oxide donor; vasodilator agent
neostigmine bromide	[no description available]	medium	3	0	bromide salt
methohexital	[no description available]	medium	2	0	acetylenic compound; barbiturates	drug allergen; intravenous anaesthetic
pirinitramide	[no description available]	medium	2	0	nitrile
edrophonium bromide	[no description available]	medium	2	0
lithium carbonate	[no description available]	medium	34	0	carbonate salt; lithium salt	antimanic drug
lithium carbonate	[no description available]	medium	34	13	carbonate salt; lithium salt	antimanic drug
acetylcysteine	[no description available]	medium	13	0	acetylcysteine; L-cysteine derivative; N-acetyl-L-amino acid	antidote to paracetamol poisoning; antiinfective agent; antioxidant; antiviral drug; ferroptosis inhibitor; geroprotector; human metabolite; mucolytic; radical scavenger; vulnerary
levonorgestrel	[no description available]	medium	4	0	17beta-hydroxy steroid; 3-oxo-Delta(4) steroid; terminal acetylenic compound	contraceptive drug; female contraceptive drug; progestin; synthetic oral contraceptive
vancomycin	[no description available]	medium	10	0	glycopeptide	antibacterial drug; antimicrobial agent; bacterial metabolite
metylperon	[no description available]	medium	2	0	aromatic ketone
spectinomycin	[no description available]	medium	4	0	cyclic acetal; cyclic hemiketal; cyclic ketone; pyranobenzodioxin; secondary alcohol; secondary amino compound	antibacterial drug; antimicrobial agent; bacterial metabolite
stavudine	[no description available]	medium	10	0	dihydrofuran; nucleoside analogue; organic molecular entity	antimetabolite; antiviral agent; EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor
doxifluridine	[no description available]	medium	3	0	organofluorine compound; pyrimidine 5'-deoxyribonucleoside	antimetabolite; antineoplastic agent; prodrug
streptomycin	[no description available]	medium	6	0	antibiotic antifungal drug; antibiotic fungicide; streptomycins	antibacterial drug; antifungal agrochemical; antimicrobial agent; antimicrobial drug; bacterial metabolite; protein synthesis inhibitor
cladribine	[no description available]	medium	6	0	organochlorine compound; purine 2'-deoxyribonucleoside	antineoplastic agent; immunosuppressive agent
carbenicillin	[no description available]	medium	3	0	penicillin allergen; penicillin	antibacterial drug
floxacillin	[no description available]	medium	5	0	penicillin allergen; penicillin	antibacterial drug
beclomethasone dipropionate	[no description available]	medium	3	0	11beta-hydroxy steroid; 20-oxo steroid; 3-oxo-Delta(1),Delta(4)-steroid; chlorinated steroid; corticosteroid; enone; glucocorticoid; propanoate ester; steroid ester	anti-arrhythmia drug; anti-asthmatic drug; anti-inflammatory drug; prodrug
terodiline	[no description available]	medium	5	0	diarylmethane
1-(4-carboxyphenyl)-3,3-dimethyltriazene	[no description available]	medium	1	0
metocurine iodide	[no description available]	medium	2	0	aromatic ether
apazone	[no description available]	medium	2	0	benzotriazines	non-steroidal anti-inflammatory drug; uricosuric drug
isosorbide-5-mononitrate	[no description available]	medium	4	0	glucitol derivative; nitrate ester	nitric oxide donor; vasodilator agent
cephapirin	[no description available]	medium	1	0	cephalosporin	antibacterial drug
ribostamycin	[no description available]	medium	1	0	amino cyclitol glycoside; aminoglycoside antibiotic	antibacterial drug; antimicrobial agent; metabolite
cefazolin	[no description available]	medium	4	0	beta-lactam antibiotic allergen; cephalosporin; tetrazoles; thiadiazoles	antibacterial drug
toloxatone	[no description available]	medium	2	0	oxazolidinone; primary alcohol; toluenes
sisomicin	[no description available]	medium	2	0	amino cyclitol glycoside; aminoglycoside antibiotic; beta-L-arabinoside; monosaccharide derivative
amdinocillin	[no description available]	medium	1	0	penicillin	antibacterial drug; antiinfective agent
tobramycin	[no description available]	medium	7	0	amino cyclitol glycoside	antibacterial agent; antimicrobial agent; toxin
ticarcillin	[no description available]	medium	2	0	penicillin allergen; penicillin	antibacterial drug
trimazosin	[no description available]	medium	1	0	N-arylpiperazine
ribavirin	[no description available]	medium	10	0	1-ribosyltriazole; aromatic amide; monocarboxylic acid amide; primary carboxamide	anticoronaviral agent; antiinfective agent; antimetabolite; antiviral agent; EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor
adinazolam	[no description available]	medium	10	0	triazolobenzodiazepine	anticonvulsant; antidepressant; anxiolytic drug; sedative
adinazolam	[no description available]	medium	10	3	triazolobenzodiazepine	anticonvulsant; antidepressant; anxiolytic drug; sedative
amikacin	[no description available]	medium	6	0	alpha-D-glucoside; amino cyclitol glycoside; aminoglycoside; carboxamide	antibacterial drug; antimicrobial agent; nephrotoxin
cephradine	[no description available]	medium	6	0	beta-lactam antibiotic allergen; cephalosporin	antibacterial drug
methyldopa	[no description available]	medium	28	0	L-tyrosine derivative; non-proteinogenic L-alpha-amino acid	alpha-adrenergic agonist; antihypertensive agent; hapten; peripheral nervous system drug; sympatholytic agent
methyldopa	[no description available]	medium	28	1	L-tyrosine derivative; non-proteinogenic L-alpha-amino acid	alpha-adrenergic agonist; antihypertensive agent; hapten; peripheral nervous system drug; sympatholytic agent
sulbenicillin	[no description available]	medium	2	0	penicillin
vecuronium bromide	[no description available]	medium	2	0	organic bromide salt; quaternary ammonium salt	muscle relaxant; neuromuscular agent; nicotinic antagonist
torsemide	[no description available]	medium	6	0	aminopyridine; N-sulfonylurea; secondary amino compound	antihypertensive agent; loop diuretic
medroxalol	[no description available]	medium	1	0	salicylamides
epirubicin	[no description available]	medium	6	0	aminoglycoside; anthracycline antibiotic; anthracycline; deoxy hexoside; monosaccharide derivative; p-quinones; primary alpha-hydroxy ketone; tertiary alpha-hydroxy ketone	antimicrobial agent; antineoplastic agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor
cefmetazole	[no description available]	medium	1	0	cephalosporin	antibacterial drug
idarubicin	[no description available]	medium	4	0	anthracycline antibiotic; deoxy hexoside; monosaccharide derivative
ceforanide	[no description available]	medium	1	0	cephalosporin	antibacterial drug
piperacillin	[no description available]	medium	4	0	penicillin allergen; penicillin	antibacterial drug
cefoperazone	[no description available]	medium	2	0	cephalosporin	antibacterial drug
atracurium	[no description available]	medium	4	0	diester; quaternary ammonium ion	muscle relaxant; nicotinic antagonist
moxalactam	[no description available]	medium	2	0	cephalosporin; oxacephem	antibacterial drug
endralazine	[no description available]	medium	1	0	benzamides
cefadroxil anhydrous	[no description available]	medium	10	0	cephalosporin	antibacterial drug
cefotetan	[no description available]	medium	7	0
recainam	[no description available]	medium	4	0
idazoxan	[no description available]	high	52	0	benzodioxine; imidazolines	alpha-adrenergic antagonist
pravastatin	[no description available]	medium	12	0	3-hydroxy carboxylic acid; carbobicyclic compound; carboxylic ester; hydroxy monocarboxylic acid; secondary alcohol; statin (semi-synthetic)	anticholesteremic drug; environmental contaminant; metabolite; xenobiotic
bambuterol	[no description available]	medium	4	0	carbamate ester; phenylethanolamines	anti-asthmatic drug; beta-adrenergic agonist; bronchodilator agent; EC 3.1.1.7 (acetylcholinesterase) inhibitor; prodrug; sympathomimetic agent; tocolytic agent
trospectomycin	[no description available]	medium	2	0	dioxanes
finasteride	[no description available]	medium	6	0	3-oxo steroid; aza-steroid; delta-lactam	androgen antagonist; antihyperplasia drug; EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor
sematilide	[no description available]	medium	4	0
esmolol	[no description available]	medium	6	0	aromatic ether; ethanolamines; methyl ester; secondary alcohol; secondary amino compound
clinafloxacin	[no description available]	medium	6	0	quinolines
adefovir	[no description available]	medium	6	0	6-aminopurines; ether; phosphonic acids	antiviral drug; DNA synthesis inhibitor; drug metabolite; HIV-1 reverse transcriptase inhibitor; nephrotoxic agent
loxiglumide	[no description available]	medium	2	0	organic molecular entity
cidofovir anhydrous	[no description available]	medium	5	0	phosphonic acids; pyrimidone	anti-HIV agent; antineoplastic agent; antiviral drug; photosensitizing agent
tiagabine	[no description available]	medium	6	0	beta-amino acid; piperidinemonocarboxylic acid; tertiary amino compound; thiophenes	anticonvulsant; GABA reuptake inhibitor
topotecan	[no description available]	medium	4	0	pyranoindolizinoquinoline	antineoplastic agent; EC 5.99.1.2 (DNA topoisomerase) inhibitor
gemcitabine	[no description available]	medium	3	0	organofluorine compound; pyrimidine 2'-deoxyribonucleoside	antimetabolite; antineoplastic agent; antiviral drug; DNA synthesis inhibitor; EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor; environmental contaminant; immunosuppressive agent; photosensitizing agent; prodrug; radiosensitizing agent; xenobiotic
aripiprazole	[no description available]	high	6	0	aromatic ether; delta-lactam; dichlorobenzene; N-alkylpiperazine; N-arylpiperazine; quinolone	drug metabolite; H1-receptor antagonist; second generation antipsychotic; serotonergic agonist
remifentanil	[no description available]	medium	3	0	alpha-amino acid ester; anilide; monocarboxylic acid amide; piperidinecarboxylate ester	intravenous anaesthetic; mu-opioid receptor agonist; opioid analgesic; sedative
lamivudine	[no description available]	medium	11	0	monothioacetal; nucleoside analogue; oxacycle; primary alcohol	allergen; anti-HBV agent; antiviral drug; EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor; HIV-1 reverse transcriptase inhibitor; prodrug
ibandronic acid	[no description available]	medium	3	0
zanamivir	[no description available]	medium	4	0	guanidines	antiviral agent; EC 3.2.1.18 (exo-alpha-sialidase) inhibitor
zolmitriptan	[no description available]	medium	5	0	oxazolidinone; tryptamines	anti-inflammatory drug; serotonergic agonist; vasoconstrictor agent
tirofiban	[no description available]	medium	3	0	L-tyrosine derivative; piperidines; sulfonamide	anticoagulant; fibrin modulating drug; platelet glycoprotein-IIb/IIIa receptor antagonist
cisatracurium	[no description available]	medium	1	0	diester; quaternary ammonium ion	muscle relaxant; nicotinic antagonist
fosinoprilat	[no description available]	medium	1	0	L-proline derivative; phosphinic acids	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor
trovafloxacin	[no description available]	medium	12	0
cefprozil	[no description available]	medium	2	0	cephalosporin; semisynthetic derivative	antibacterial drug
iopamidol	[no description available]	medium	3	0	benzenedicarboxamide; organoiodine compound; pentol	environmental contaminant; radioopaque medium; xenobiotic
imipramine n-oxide	[no description available]	medium	6	0	dibenzooxazepine
dexloxiglumide	[no description available]	medium	3	0	glutamic acid derivative
intoplicine	[no description available]	medium	1	0	pyridoindole
repaglinide	[no description available]	medium	9	0	piperidines
telmisartan	[no description available]	medium	14	0	benzimidazoles; biphenyls; carboxybiphenyl	angiotensin receptor antagonist; antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; environmental contaminant; xenobiotic
dexfenfluramine	[no description available]	high	3	0	fenfluramine	appetite depressant; serotonergic agonist; serotonin uptake inhibitor
ethinyl estradiol-17-sulfate	[no description available]	medium	1	0
ethinylestradiol-3-sulfate	[no description available]	medium	1	0	17beta-hydroxy steroid; steroid sulfate	antineoplastic agent; estrogen
cefcanel	[no description available]	medium	2	0
zoledronic acid	[no description available]	medium	6	0	1,1-bis(phosphonic acid); imidazoles	bone density conservation agent
epristeride	[no description available]	medium	3	0	steroid acid
talinolol	[no description available]	medium	5	0	ureas
denaverine	[no description available]	medium	1	0	diarylmethane
ljc 10627	[no description available]	medium	2	0	carbapenems; organic sulfide; pyrazolotriazole	antibacterial drug
dexrazoxane	[no description available]	medium	3	0	razoxane	antineoplastic agent; cardiovascular drug; chelator; immunosuppressive agent
betamipron	[no description available]	medium	3	0	organonitrogen compound; organooxygen compound
panipenem	[no description available]	medium	1	0	organic molecular entity
perindoprilat	[no description available]	medium	1	0	dicarboxylic acid; dipeptide; L-alanine derivative; organic heterobicyclic compound	antihypertensive agent; drug metabolite; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor
7-hydroxystaurosporine	[no description available]	medium	1	0
9-aminocamptothecin	[no description available]	medium	1	0	pyranoindolizinoquinoline
sch 34343	[no description available]	medium	2	0
squalamine	[no description available]	medium	1	0	bile acid
frovatriptan	[no description available]	medium	4	0	carbazoles
eletriptan	[no description available]	medium	5	0	indoles; N-alkylpyrrolidine; sulfone	non-steroidal anti-inflammatory drug; serotonergic agonist; vasoconstrictor agent
rosiglitazone	[no description available]	medium	12	0	aminopyridine; thiazolidinediones	EC 6.2.1.3 (long-chain-fatty-acid--CoA ligase) inhibitor; ferroptosis inhibitor; insulin-sensitizing drug
rosiglitazone	[no description available]	medium	12	1	aminopyridine; thiazolidinediones	EC 6.2.1.3 (long-chain-fatty-acid--CoA ligase) inhibitor; ferroptosis inhibitor; insulin-sensitizing drug
mci 9038	[no description available]	medium	2	0	peptide
imipenem, anhydrous	[no description available]	medium	3	0	beta-lactam antibiotic allergen; carbapenems; zwitterion	antibacterial drug
bosentan anhydrous	[no description available]	medium	12	0	primary alcohol; pyrimidines; sulfonamide	antihypertensive agent; endothelin receptor antagonist
asulacrine	[no description available]	medium	1	0	acridines
hydroxycotinine	[no description available]	medium	1	0	N-alkylpyrrolidine; pyridines; pyrrolidin-2-ones; pyrrolidine alkaloid
quinaprilat	[no description available]	medium	3	0	dicarboxylic acid; isoquinolines; tertiary carboxamide	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; vasodilator agent
2-hydroxyimipramine	[no description available]	medium	26	0	dibenzoazepine
2-hydroxyimipramine	[no description available]	medium	26	3	dibenzoazepine
ecteinascidin 743	[no description available]	medium	1	0	acetate ester; azaspiro compound; bridged compound; hemiaminal; isoquinoline alkaloid; lactone; organic heteropolycyclic compound; organic sulfide; oxaspiro compound; polyphenol; tertiary amino compound	alkylating agent; angiogenesis modulating agent; anti-inflammatory agent; antineoplastic agent; marine metabolite
almotriptan	[no description available]	medium	3	0	indoles; sulfonamide; tertiary amine	non-steroidal anti-inflammatory drug; serotonergic agonist; vasoconstrictor agent
mk 0663	[no description available]	medium	3	0	bipyridines; organochlorine compound; sulfone	cyclooxygenase 2 inhibitor; non-steroidal anti-inflammatory drug
gefitinib	[no description available]	medium	8	0	aromatic ether; monochlorobenzenes; monofluorobenzenes; morpholines; quinazolines; secondary amino compound; tertiary amino compound	antineoplastic agent; epidermal growth factor receptor antagonist
tamsulosin	[no description available]	high	7	0	5-(2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide	alpha-adrenergic antagonist; antineoplastic agent
sulbactam	[no description available]	medium	3	0	penicillanic acids
dilevalol	[no description available]	medium	2	0	2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzamide
docetaxel	[no description available]	medium	3	0	hydrate; secondary alpha-hydroxy ketone	antineoplastic agent
irofulven	[no description available]	medium	1	0	cyclohexenones
ym 872	[no description available]	medium	1	0
ertapenem	[no description available]	medium	2	0	carbapenemcarboxylic acid; pyrrolidinecarboxamide	antibacterial drug
dx 8951	[no description available]	medium	1	0	pyranoindolizinoquinoline
cilomilast	[no description available]	medium	3	0	methoxybenzenes
conivaptan	[no description available]	medium	3	0	benzazepine	aquaretic; vasopressin receptor antagonist
tezosentan	[no description available]	medium	1	0
sabarubicin	[no description available]	medium	1	0
clevidipine	[no description available]	medium	4	0	dihydropyridine
solifenacin	[no description available]	medium	5	0	isoquinolines
abanoquil	[no description available]	medium	1	0
anidulafungin	[no description available]	medium	2	0	antibiotic antifungal drug; azamacrocycle; echinocandin; heterodetic cyclic peptide; semisynthetic derivative
ropivacaine	[no description available]	medium	2	0	piperidinecarboxamide; ropivacaine	local anaesthetic
melagatran	[no description available]	medium	4	0	azetidines; carboxamidine; dicarboxylic acid monoamide; non-proteinogenic alpha-amino acid; secondary amino compound	anticoagulant; EC 3.4.21.5 (thrombin) inhibitor; serine protease inhibitor
tesaglitazar	[no description available]	medium	3	0
bms204352	[no description available]	medium	3	0
fosfluconazole	[no description available]	medium	1	0	conazole antifungal drug; triazole antifungal drug; triazoles	prodrug
cp 101,606	[no description available]	medium	3	0
nsc-89199	[no description available]	medium	2	0	carbamate ester; organochlorine compound; steroid phosphate
phenethicillin	[no description available]	medium	4	0	penicillin allergen; penicillin
acivicin	[no description available]	medium	3	0	isoxazoles; non-proteinogenic L-alpha-amino acid; organochlorine compound	antileishmanial agent; antimetabolite; antimicrobial agent; antineoplastic agent; EC 2.3.2.2 (gamma-glutamyltransferase) inhibitor; glutamine antagonist; metabolite
bortezomib	[no description available]	medium	3	0	amino acid amide; L-phenylalanine derivative; pyrazines	antineoplastic agent; antiprotozoal drug; protease inhibitor; proteasome inhibitor
meropenem	[no description available]	medium	4	0	alpha,beta-unsaturated monocarboxylic acid; carbapenemcarboxylic acid; organic sulfide; pyrrolidinecarboxamide	antibacterial agent; antibacterial drug; drug allergen
cefoxitin	[no description available]	medium	4	0	beta-lactam antibiotic allergen; cephalosporin; cephamycin; semisynthetic derivative	antibacterial drug
pancuronium	[no description available]	high	5	0	acetate ester; steroid ester	cholinergic antagonist; muscle relaxant; nicotinic antagonist
rocuronium	[no description available]	medium	1	0	3alpha-hydroxy steroid; acetate ester; androstane; morpholines; quaternary ammonium ion; tertiary amino compound	drug allergen; muscle relaxant; neuromuscular agent
abacavir	[no description available]	medium	8	0	2,6-diaminopurines	antiviral drug; drug allergen; HIV-1 reverse transcriptase inhibitor
netilmicin	[no description available]	medium	4	0
miglitol	[no description available]	medium	5	0	piperidines
linezolid	[no description available]	medium	6	0	acetamides; morpholines; organofluorine compound; oxazolidinone	antibacterial drug; protein synthesis inhibitor
darifenacin	[no description available]	medium	3	0	1-benzofurans; monocarboxylic acid amide; pyrrolidines	antispasmodic drug; muscarinic antagonist
fluticasone propionate	[no description available]	medium	2	0	11beta-hydroxy steroid; 3-oxo-Delta(1),Delta(4)-steroid; corticosteroid; fluorinated steroid; propanoate ester; steroid ester; thioester	adrenergic agent; anti-allergic agent; anti-asthmatic drug; anti-inflammatory drug; bronchodilator agent; dermatologic drug
acarbose	[no description available]	medium	5	0	amino cyclitol; glycoside
tacrolimus	[no description available]	medium	7	0	macrolide lactam	bacterial metabolite; immunosuppressive agent
cerivastatin	[no description available]	medium	7	0	dihydroxy monocarboxylic acid; pyridines; statin (synthetic)
rosuvastatin	[no description available]	medium	6	0	dihydroxy monocarboxylic acid; monofluorobenzenes; pyrimidines; statin (synthetic); sulfonamide	anti-inflammatory agent; antilipemic drug; cardioprotective agent; CETP inhibitor; environmental contaminant; xenobiotic
clindamycin	[no description available]	medium	7	0
fosfomycin	[no description available]	medium	5	0	epoxide; phosphonic acids	antimicrobial agent; EC 2.5.1.7 (UDP-N-acetylglucosamine 1-carboxyvinyltransferase) inhibitor
bms 214662	[no description available]	medium	1	0	benzenes; benzodiazepine; imidazoles; nitrile; sulfonamide; thiophenes	antineoplastic agent; apoptosis inducer; EC 2.5.1.58 (protein farnesyltransferase) inhibitor
eptifibatide	[no description available]	medium	2	0	homodetic cyclic peptide; macrocycle; organic disulfide	anticoagulant; platelet aggregation inhibitor
gs 4071	[no description available]	medium	3	0	acetate ester; amino acid; cyclohexenecarboxylic acid; primary amino compound	antiviral drug; EC 3.2.1.18 (exo-alpha-sialidase) inhibitor; marine xenobiotic metabolite
decitabine	[no description available]	medium	4	0	2'-deoxyribonucleoside
sm 8668	[no description available]	medium	2	0
teniposide	[no description available]	medium	4	0	aromatic ether; beta-D-glucoside; cyclic acetal; furonaphthodioxole; gamma-lactone; monosaccharide derivative; phenols; thiophenes	antineoplastic agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor
troxacitabine	[no description available]	medium	1	0	carbohydrate derivative; nucleobase-containing molecular entity
cefamandole	[no description available]	medium	5	0	cephalosporin; semisynthetic derivative	antibacterial drug
tiazofurin	[no description available]	medium	1	0	1,3-thiazoles; C-glycosyl compound; monocarboxylic acid amide	antineoplastic agent; EC 1.1.1.205 (IMP dehydrogenase) inhibitor; prodrug
melphalan	[no description available]	medium	7	0	L-phenylalanine derivative; nitrogen mustard; non-proteinogenic L-alpha-amino acid; organochlorine compound	alkylating agent; antineoplastic agent; carcinogenic agent; drug allergen; immunosuppressive agent
sitafloxacin	[no description available]	medium	3	0	fluoroquinolone antibiotic; quinolines; quinolone antibiotic
tenofovir	[no description available]	medium	5	0	nucleoside analogue; phosphonic acids	antiviral drug; drug metabolite; HIV-1 reverse transcriptase inhibitor
dibekacin	[no description available]	medium	3	0	kanamycins	antibacterial agent; protein synthesis inhibitor
micafungin	[no description available]	medium	2	0	antibiotic antifungal drug; echinocandin	antiinfective agent
mezlocillin	[no description available]	medium	3	0	penicillin allergen; penicillin	antibacterial drug
tropisetron	[no description available]	medium	4	0	indolyl carboxylic acid
leuprolide	[no description available]	medium	2	0	oligopeptide	anti-estrogen; antineoplastic agent; gonadotropin releasing hormone agonist
fludarabine	[no description available]	medium	1	0	purine nucleoside
cotinine	[no description available]	medium	2	0	N-alkylpyrrolidine; pyridines; pyrrolidin-2-ones; pyrrolidine alkaloid	antidepressant; biomarker; human xenobiotic metabolite; plant metabolite
drotaverin	[no description available]	medium	5	0	isoquinolines
cancidas	[no description available]	medium	2	0
hmr 3647	[no description available]	medium	7	0
nelarabine	[no description available]	medium	3	0	beta-D-arabinoside; monosaccharide derivative; purine nucleoside	antineoplastic agent; DNA synthesis inhibitor; prodrug
or 1259	[no description available]	medium	1	0	hydrazone; nitrile; pyridazinone	anti-arrhythmia drug; cardiotonic drug; EC 3.1.4.17 (3',5'-cyclic-nucleotide phosphodiesterase) inhibitor; vasodilator agent
isepamicin	[no description available]	medium	1	0
ifetroban	[no description available]	medium	1	0	benzenes; monocarboxylic acid
lamifiban	[no description available]	medium	1	0	N-acylglycine
telavancin	[no description available]	medium	1	0	glycopeptide	antibacterial drug; antimicrobial agent
sitagliptin	[no description available]	medium	7	0	triazolopyrazine; trifluorobenzene	EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor; environmental contaminant; hypoglycemic agent; serine proteinase inhibitor; xenobiotic
tolcapone	[no description available]	medium	16	0	2-nitrophenols; benzophenones; catechols	antiparkinson drug; EC 2.1.1.6 (catechol O-methyltransferase) inhibitor
tolcapone	[no description available]	medium	16	1	2-nitrophenols; benzophenones; catechols	antiparkinson drug; EC 2.1.1.6 (catechol O-methyltransferase) inhibitor
clavulanic acid	[no description available]	medium	4	0	oxapenam	antibacterial drug; anxiolytic drug; bacterial metabolite; EC 3.5.2.6 (beta-lactamase) inhibitor
pulmicort	[no description available]	medium	8	0	11beta-hydroxy steroid; 20-oxo steroid; 21-hydroxy steroid; 3-oxo-Delta(1),Delta(4)-steroid; cyclic acetal; glucocorticoid; primary alpha-hydroxy ketone	anti-inflammatory drug; bronchodilator agent; drug allergen
eprosartan	[no description available]	medium	10	0	dicarboxylic acid; imidazoles; thiophenes	angiotensin receptor antagonist; antihypertensive agent; environmental contaminant; xenobiotic
montelukast	[no description available]	medium	10	0	aliphatic sulfide; monocarboxylic acid; quinolines	anti-arrhythmia drug; anti-asthmatic drug; leukotriene antagonist
mivacurium	[no description available]	medium	2	0	isoquinolines
entacapone	[no description available]	medium	10	0	2-nitrophenols; catechols; monocarboxylic acid amide; nitrile	antidyskinesia agent; antiparkinson drug; central nervous system drug; EC 2.1.1.6 (catechol O-methyltransferase) inhibitor
paricalcitol	[no description available]	medium	4	0	hydroxy seco-steroid; seco-cholestane	antiparathyroid drug
indocyanine green	[no description available]	medium	3	0	1,1-diunsubstituted alkanesulfonate; benzoindole; cyanine dye
alvocidib	[no description available]	medium	1	0	dihydroxyflavone; hydroxypiperidine; monochlorobenzenes; tertiary amino compound	antineoplastic agent; antirheumatic drug; apoptosis inducer; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor
cicaprost	[no description available]	medium	1	0	monoterpenoid
dexmedetomidine	[no description available]	medium	5	0	medetomidine	alpha-adrenergic agonist; analgesic; non-narcotic analgesic; sedative
iloprost	[no description available]	medium	1	0	carbobicyclic compound; monocarboxylic acid; secondary alcohol	platelet aggregation inhibitor; vasodilator agent
nateglinide	[no description available]	medium	5	0	phenylalanine derivative
vinorelbine	[no description available]	medium	4	0	acetate ester; methyl ester; organic heteropentacyclic compound; organic heterotetracyclic compound; ring assembly; vinca alkaloid	antineoplastic agent; photosensitizing agent
romidepsin	[no description available]	medium	1	0	cyclodepsipeptide; heterocyclic antibiotic; organic disulfide	antineoplastic agent; EC 3.5.1.98 (histone deacetylase) inhibitor
cefodizime	[no description available]	medium	1	0	1,3-thiazoles; cephalosporin; oxime O-ether	antibacterial drug; EC 1.14.18.1 (tyrosinase) inhibitor
methylnaltrexone	[no description available]	medium	1	0	phenanthrenes
cefixime	[no description available]	medium	8	0	cephalosporin	antibacterial drug; drug allergen
lisinopril	[no description available]	medium	12	0	dipeptide	EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor
enalaprilat anhydrous	[no description available]	medium	9	0	dicarboxylic acid; dipeptide	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor
ceftriaxone	[no description available]	medium	10	0	1,2,4-triazines; 1,3-thiazoles; cephalosporin; oxime O-ether	antibacterial drug; drug allergen; EC 3.5.2.6 (beta-lactamase) inhibitor
cefepime	[no description available]	medium	4	0	cephalosporin; oxime O-ether	antibacterial drug
hr 810	[no description available]	medium	1	0	cephalosporin; cyclopentapyridine
ceftazidime	[no description available]	medium	7	0	cephalosporin; oxime O-ether	antibacterial drug; drug allergen; EC 2.4.1.129 (peptidoglycan glycosyltransferase) inhibitor
cefetamet	[no description available]	medium	3	0	cephalosporin
cefotaxime	[no description available]	medium	3	0	1,3-thiazoles; cephalosporin; oxime O-ether	antibacterial drug; drug allergen
aztreonam	[no description available]	medium	7	0	beta-lactam antibiotic allergen; monobactam	antibacterial drug; drug allergen; EC 2.4.1.129 (peptidoglycan glycosyltransferase) inhibitor
ginkgolide b	[no description available]	medium	2	0
palonosetron	[no description available]	medium	2	0	azabicycloalkane; delta-lactam; organic heterotricyclic compound	antiemetic; serotonergic antagonist
cefatrizine	[no description available]	medium	5	0	amino acid amide; carboxylic acid; cephalosporin; phenols; semisynthetic derivative; triazoles	antibacterial drug; EC 2.7.11.20 (elongation factor 2 kinase) inhibitor
eniporide	[no description available]	medium	1	0
cilastatin	[no description available]	medium	2	0	carboxamide; L-cysteine derivative; non-proteinogenic L-alpha-amino acid; organic sulfide	EC 3.4.13.19 (membrane dipeptidase) inhibitor; environmental contaminant; protease inhibitor; xenobiotic
ixabepilone	[no description available]	medium	2	0	1,3-thiazoles; beta-hydroxy ketone; epoxide; lactam; macrocycle	antineoplastic agent; microtubule-destabilising agent
verlukast	[no description available]	medium	2	0
ceftizoxime	[no description available]	medium	4	0	cephalosporin	antibacterial drug
carumonam	[no description available]	medium	1	0	monobactam	antibacterial drug
eritoran	[no description available]	medium	1	0	lipid As
dantrolene	[no description available]	medium	5	0
artesunate	[no description available]	medium	4	0	artemisinin derivative; cyclic acetal; dicarboxylic acid monoester; hemisuccinate; semisynthetic derivative; sesquiterpenoid	antimalarial; antineoplastic agent; ferroptosis inducer
dexniguldipine	[no description available]	medium	1	0	diarylmethane
napsagatran	[no description available]	medium	1	0
temsirolimus	[no description available]	medium	3	0	macrolide lactam
bms188797	[no description available]	medium	1	0
tomopenem	[no description available]	medium	2	0
bb-83698	[no description available]	medium	1	0
zotarolimus	[no description available]	medium	1	0	lactam; macrolide
gentamicin sulfate	[no description available]	medium	4	0
bn 52020	[no description available]	medium	2	0
vindesine	[no description available]	medium	2	0
bisaramil	[no description available]	medium	1	0
teicoplanin	[no description available]	medium	2	0
ly-146032	[no description available]	medium	4	0	heterodetic cyclic peptide; lipopeptide antibiotic; lipopeptide; macrocycle; macrolide	antibacterial drug; bacterial metabolite; calcium-dependent antibiotics
dalbavancin	[no description available]	medium	1	0	carbohydrate acid derivative; glycopeptide; monosaccharide derivative; semisynthetic derivative	antibacterial drug; antimicrobial agent
cetrorelix	[no description available]	medium	2	0	oligopeptide	antineoplastic agent; GnRH antagonist
chlortetracycline	[no description available]	medium	4	0
oxytetracycline, anhydrous	[no description available]	medium	6	0
roquinimex	[no description available]	medium	3	0	aromatic amide
demeclocycline	[no description available]	medium	3	0
rolitetracycline	[no description available]	medium	3	0
tigecycline	[no description available]	medium	4	0
dacarbazine	[no description available]	medium	9	0	dacarbazine
didanosine	[no description available]	medium	9	0	purine 2',3'-dideoxyribonucleoside	antimetabolite; antiviral drug; EC 2.4.2.1 (purine-nucleoside phosphorylase) inhibitor; geroprotector; HIV-1 reverse transcriptase inhibitor
ganciclovir	[no description available]	medium	11	0	2-aminopurines; oxopurine	antiinfective agent; antiviral drug
penciclovir	[no description available]	medium	3	0	2-aminopurines; propane-1,3-diols	antiviral drug
vardenafil	[no description available]	medium	4	0	imidazotriazine; N-alkylpiperazine; N-sulfonylpiperazine	EC 3.1.4.* (phosphoric diester hydrolase) inhibitor; vasodilator agent
leucovorin	[no description available]	medium	6	0	formyltetrahydrofolic acid	Escherichia coli metabolite; mouse metabolite
tegaserod	[no description available]	medium	6	0	carboxamidine; guanidines; hydrazines; indoles	gastrointestinal drug; serotonergic agonist
tirapazamine	[no description available]	medium	1	0	aromatic amine; benzotriazines; N-oxide	antibacterial agent; antineoplastic agent; apoptosis inducer
aprepitant	[no description available]	medium	4	0	(trifluoromethyl)benzenes; cyclic acetal; morpholines; triazoles	antidepressant; antiemetic; neurokinin-1 receptor antagonist; peripheral nervous system drug; substance P receptor antagonist
ceftobiprole	[no description available]	medium	1	0	cephalosporin; thiadiazoles	antimicrobial agent
rifabutin	[no description available]	medium	8	0
mdl 74156	[no description available]	medium	2	0
benzbromarone	[no description available]	medium	10	0	1-benzofurans; aromatic ketone	uricosuric drug
celecoxib	[no description available]	medium	8	0	organofluorine compound; pyrazoles; sulfonamide; toluenes	cyclooxygenase 2 inhibitor; geroprotector; non-narcotic analgesic; non-steroidal anti-inflammatory drug
chlorzoxazone	[no description available]	medium	9	0	1,3-benzoxazoles; heteroaryl hydroxy compound; organochlorine compound	muscle relaxant; sedative
fenofibrate	[no description available]	medium	11	0	aromatic ether; chlorobenzophenone; isopropyl ester; monochlorobenzenes	antilipemic drug; environmental contaminant; geroprotector; xenobiotic
fexofenadine	[no description available]	medium	9	0	piperidines; tertiary amine	anti-allergic agent; H1-receptor antagonist
gliclazide	[no description available]	medium	7	0	N-sulfonylurea	hypoglycemic agent; insulin secretagogue; radical scavenger
sulfanitran	[no description available]	medium	2	0	sulfonamide
sulfobromophthalein sodium	[no description available]	medium	3	0	organic sodium salt	dye
taurocholic acid	[no description available]	medium	4	0	amino sulfonic acid; bile acid taurine conjugate	human metabolite
rotenone	[no description available]	medium	5	0	organic heteropentacyclic compound; rotenones	antineoplastic agent; metabolite; mitochondrial NADH:ubiquinone reductase inhibitor; phytogenic insecticide; piscicide; toxin
phenformin	[no description available]	medium	6	0	biguanides	antineoplastic agent; geroprotector; hypoglycemic agent
nandrolone	[no description available]	medium	3	0	17beta-hydroxy steroid; 3-oxo-Delta(4) steroid; anabolic androgenic steroid	human metabolite
medroxyprogesterone	[no description available]	medium	3	0	17alpha-hydroxy steroid; 20-oxo steroid; 3-oxo-Delta(4) steroid; tertiary alpha-hydroxy ketone	contraceptive drug; progestin; synthetic oral contraceptive
dehydroepiandrosterone sulfate	[no description available]	medium	1	0	17-oxo steroid; steroid sulfate	EC 2.7.1.33 (pantothenate kinase) inhibitor; human metabolite; mouse metabolite
glycyrrhizic acid	[no description available]	medium	2	0	enone; glucosiduronic acid; pentacyclic triterpenoid; tricarboxylic acid; triterpenoid saponin	EC 3.4.21.5 (thrombin) inhibitor; plant metabolite
ergocristine	[no description available]	medium	1	0	ergot alkaloid
baicalin	[no description available]	medium	2	0	dihydroxyflavone; glucosiduronic acid; glycosyloxyflavone; monosaccharide derivative	antiatherosclerotic agent; antibacterial agent; anticoronaviral agent; antineoplastic agent; antioxidant; cardioprotective agent; EC 2.7.7.48 (RNA-directed RNA polymerase) inhibitor; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; ferroptosis inhibitor; neuroprotective agent; non-steroidal anti-inflammatory drug; plant metabolite; prodrug
glutathione disulfide	[no description available]	medium	2	0	glutathione derivative; organic disulfide	Escherichia coli metabolite; mouse metabolite
sanguinarine chloride	[no description available]	medium	1	0
chelerythrine chloride	[no description available]	medium	1	0
4-nitrophenylglucuronide	[no description available]	medium	1	0	beta-D-glucosiduronic acid; C-nitro compound	chromogenic compound
acetaminophen glucuronide	[no description available]	medium	1	0	beta-D-glucosiduronic acid	drug metabolite
fluo-3	[no description available]	medium	2	0	xanthene dye	fluorochrome
elacridar	[no description available]	medium	2	0
imatinib mesylate	[no description available]	medium	1	0	methanesulfonate salt	anticoronaviral agent; antineoplastic agent; apoptosis inducer; tyrosine kinase inhibitor
5-carboxyfluorescein diacetate	[no description available]	medium	2	0
disopyramide, (s)-isomer	[no description available]	medium	2	0
erlotinib	[no description available]	medium	8	0	aromatic ether; quinazolines; secondary amino compound; terminal acetylenic compound	antineoplastic agent; epidermal growth factor receptor antagonist; protein kinase inhibitor
taxifolin	[no description available]	medium	1	0	taxifolin	metabolite
taurolithocholic acid	[no description available]	medium	3	0	bile acid taurine conjugate; monocarboxylic acid amide	human metabolite
estrone sulfate	[no description available]	medium	2	0	17-oxo steroid; steroid sulfate	human metabolite; mouse metabolite
biochanin a	[no description available]	medium	1	0	4'-methoxyisoflavones; 7-hydroxyisoflavones	antineoplastic agent; EC 3.5.1.99 (fatty acid amide hydrolase) inhibitor; phytoestrogen; plant metabolite; tyrosine kinase inhibitor
morin	[no description available]	medium	2	0	7-hydroxyflavonol; pentahydroxyflavone	angiogenesis modulating agent; anti-inflammatory agent; antibacterial agent; antihypertensive agent; antineoplastic agent; antioxidant; EC 5.99.1.2 (DNA topoisomerase) inhibitor; hepatoprotective agent; metabolite; neuroprotective agent
l 660,711	[no description available]	medium	4	0	quinolines
tranilast	[no description available]	medium	2	0	amidobenzoic acid; cinnamamides; dimethoxybenzene; secondary carboxamide	anti-allergic agent; anti-asthmatic drug; antineoplastic agent; aryl hydrocarbon receptor agonist; calcium channel blocker; hepatoprotective agent; nephroprotective agent
seglitide	[no description available]	medium	2	0
sulindac sulfone	[no description available]	medium	1	0	monocarboxylic acid; organofluorine compound; sulfone	apoptosis inducer; cyclooxygenase 2 inhibitor; EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor
ko 143	[no description available]	medium	2	0	beta-carbolines; tert-butyl ester
nystatin a1	[no description available]	medium	4	0	nystatins
amodiaquine hydrochloride	[no description available]	medium	6	0
tipranavir	[no description available]	medium	5	0	sulfonamide	antiviral drug; HIV protease inhibitor
valacyclovir	[no description available]	medium	5	0	L-valyl ester	antiviral drug
acetonitrile	[no description available]	medium	2	0	aliphatic nitrile; volatile organic compound	EC 3.5.1.4 (amidase) inhibitor; NMR chemical shift reference compound; polar aprotic solvent
quinoxalines	[no description available]	medium	14	0	mancude organic heterobicyclic parent; naphthyridine; ortho-fused heteroarene
benzothiazole	[no description available]	medium	1	0	benzothiazoles	environmental contaminant; plant metabolite; xenobiotic
4-cyanopyridine	[no description available]	medium	1	0
2-chloropyridine	[no description available]	medium	1	0	monochloropyridine
cinnoline	[no description available]	medium	1	0	azaarene; cinnolines; mancude organic heterobicyclic parent; ortho-fused heteroarene
benzoxazoles	[no description available]	medium	2	0	1,3-benzoxazoles; mancude organic heterobicyclic parent
flavone	[no description available]	medium	1	0	flavones	metabolite; nematicide
ferrocin c	[no description available]	medium	1	0
n,n-dimethylbenzamide	[no description available]	medium	1	0
triphenylphosphine oxide	[no description available]	medium	1	0	phosphine oxide	NMR chemical shift reference compound
4-acetylpyridine	[no description available]	medium	1	0
1,4-dioxane	[no description available]	medium	1	0	dioxane; volatile organic compound	carcinogenic agent; metabolite; NMR chemical shift reference compound; non-polar solvent
anthranil	[no description available]	medium	1	0	2,1-benzoxazoles; mancude organic heterobicyclic parent
4-methoxybenzonitrile	[no description available]	medium	1	0
2,6-difluoropyridine	[no description available]	medium	1	0
1-benzylimidazole	[no description available]	medium	2	0
6-chloroindole	[no description available]	medium	1	0	indoles
paliperidone	[no description available]	medium	5	0	1,2-benzoxazoles; heteroarylpiperidine; organofluorine compound; pyridopyrimidine; secondary alcohol
l 663581	[no description available]	medium	1	0
asenapine	[no description available]	medium	1	0	5-chloro-2-methyl-2,3,3a,12b-tetrahydrodibenzo[2,3:6,7]oxepino[4,5-c]pyrrole
org 4428	[no description available]	medium	2	0
troglitazone	[no description available]	medium	12	0	chromanes; thiazolidinone	anticoagulant; anticonvulsant; antineoplastic agent; antioxidant; EC 6.2.1.3 (long-chain-fatty-acid--CoA ligase) inhibitor; ferroptosis inhibitor; hypoglycemic agent; platelet aggregation inhibitor; vasodilator agent
duloxetine	[no description available]	medium	7	0	duloxetine
agmatine	[no description available]	medium	1	0	guanidines; primary amino compound	Escherichia coli metabolite; mouse metabolite
normetanephrine	[no description available]	medium	90	0	catecholamine
normetanephrine	[no description available]	medium	90	3	catecholamine
arcaine	[no description available]	medium	1	0	guanidines
azathioprine	[no description available]	medium	11	0	aryl sulfide; C-nitro compound; imidazoles; thiopurine	antimetabolite; antineoplastic agent; carcinogenic agent; DNA synthesis inhibitor; hepatotoxic agent; immunosuppressive agent; prodrug
candesartan	[no description available]	medium	6	0	benzimidazolecarboxylic acid; biphenylyltetrazole	angiotensin receptor antagonist; antihypertensive agent; environmental contaminant; xenobiotic
carisoprodol	[no description available]	medium	4	0	carbamate ester	muscle relaxant
eflornithine	[no description available]	medium	2	0	alpha-amino acid; fluoroamino acid	trypanocidal drug
meclizine	[no description available]	medium	5	0	diarylmethane
cysteamine	[no description available]	medium	6	0	amine; thiol	geroprotector; human metabolite; mouse metabolite; radiation protective agent
androstenedione	[no description available]	medium	3	0	17-oxo steroid; 3-oxo-Delta(4) steroid; androstanoid	androgen; Daphnia magna metabolite; human metabolite; mouse metabolite
mepenzolate bromide	[no description available]	medium	3	0	diarylmethane
clodronic acid	[no description available]	medium	1	0	1,1-bis(phosphonic acid); one-carbon compound; organochlorine compound	antineoplastic agent; bone density conservation agent
bucindolol	[no description available]	medium	1	0
efavirenz	[no description available]	medium	5	0	acetylenic compound; benzoxazine; cyclopropanes; organochlorine compound; organofluorine compound	antiviral drug; HIV-1 reverse transcriptase inhibitor
glucosamine	[no description available]	medium	5	0	D-glucosamine	Escherichia coli metabolite; geroprotector; mouse metabolite
cyproterone	[no description available]	medium	2	0	17alpha-hydroxy steroid; 20-oxo steroid; 3-oxo-Delta(4) steroid; chlorinated steroid; tertiary alpha-hydroxy ketone	androgen antagonist
denopamine	[no description available]	medium	1	0	dimethoxybenzene
taurocholic acid, monosodium salt	[no description available]	medium	1	0	bile salt
folic acid	[no description available]	medium	11	0	folic acids; N-acyl-amino acid	human metabolite; mouse metabolite; nutrient
folic acid	[no description available]	medium	11	2	folic acids; N-acyl-amino acid	human metabolite; mouse metabolite; nutrient
trifluoromethylphenothiazine	[no description available]	medium	1	0	phenothiazines
phenothiazine	[no description available]	medium	5	0	phenothiazine	ferroptosis inhibitor; plant metabolite; radical scavenger
dibenzylamine	[no description available]	medium	1	0
10,11-dihydrocarbamazepine	[no description available]	medium	1	0
dibenzocycloheptadiene	[no description available]	medium	1	0
quetiapine	[no description available]	medium	6	0	dibenzothiazepine; N-alkylpiperazine; N-arylpiperazine	adrenergic antagonist; dopaminergic antagonist; histamine antagonist; second generation antipsychotic; serotonergic antagonist
pergolide	[no description available]	medium	4	0	diamine; methyl sulfide; organic heterotetracyclic compound	antiparkinson drug; dopamine agonist
dan 2163	[no description available]	medium	5	0	aromatic amide; aromatic amine; benzamides; pyrrolidines; sulfone	environmental contaminant; second generation antipsychotic; xenobiotic
fananserin	[no description available]	medium	1	0	naphthalenes; sulfonic acid derivative
maraviroc	[no description available]	medium	4	0	tropane alkaloid
mdl 100907	[no description available]	medium	2	0
1-(2,4-difluorophenethyl)-4-(4-fluorophenylsulfonyl)piperidine	[no description available]	medium	1	0
naluzotan	[no description available]	medium	1	0
clozapine n-oxide	[no description available]	medium	1	0	dibenzodiazepine
desmethylolanzapine	[no description available]	medium	2	0	benzodiazepine
propidium	[no description available]	medium	1	0	phenanthridines; quaternary ammonium ion	fluorochrome; intercalator
propidium iodide	[no description available]	medium	3	0	organic iodide salt
bis(7)-tacrine	[no description available]	medium	1	0	secondary amino compound	apoptosis inhibitor; EC 1.14.13.39 (nitric oxide synthase) inhibitor; EC 3.1.1.7 (acetylcholinesterase) inhibitor; neuroprotective agent
6-chlorotacrine	[no description available]	medium	4	0
bremazocine	[no description available]	medium	2	0
sucrose	[no description available]	medium	13	0	glycosyl glycoside	algal metabolite; Escherichia coli metabolite; human metabolite; mouse metabolite; osmolyte; Saccharomyces cerevisiae metabolite; sweetening agent
guanoxan	[no description available]	medium	3	0	benzodioxine
danazol	[no description available]	medium	9	0	17beta-hydroxy steroid; terminal acetylenic compound	anti-estrogen; estrogen antagonist; geroprotector
n-methylscopolamine	[no description available]	medium	4	0
n-methylscopolamine	[no description available]	medium	4	1
dasatinib	[no description available]	medium	4	0	1,3-thiazoles; aminopyrimidine; monocarboxylic acid amide; N-(2-hydroxyethyl)piperazine; N-arylpiperazine; organochlorine compound; secondary amino compound; tertiary amino compound	anticoronaviral agent; antineoplastic agent; tyrosine kinase inhibitor
proscillaridin	[no description available]	medium	3	0	organic molecular entity
ro 42-5892	[no description available]	medium	2	0	cyclopropanes; diol; L-histidine derivative; secondary carboxamide; sulfone	antihypertensive agent; EC 3.4.23.15 (renin) inhibitor; peptidomimetic; vasodilator agent
tiacrilast	[no description available]	medium	2	0
pht 427	[no description available]	medium	2	0
zotepine	[no description available]	medium	3	0	dibenzothiepine; tertiary amino compound	alpha-adrenergic drug; second generation antipsychotic; serotonergic drug
benzenaminium, 4,4'-(3-oxo-1,5-pentanediyl)bis(n,n-dimethyl-n-2-propenyl-), dibromide	[no description available]	medium	1	0
6-hydroxy-2,5,7,8-tetramethylchroman-2-carboxylic acid	[no description available]	medium	3	0	chromanol; monocarboxylic acid; phenols	antioxidant; ferroptosis inhibitor; neuroprotective agent; radical scavenger; Wnt signalling inhibitor
lactic acid	[no description available]	medium	6	0	2-hydroxy monocarboxylic acid	algal metabolite; Daphnia magna metabolite
lactic acid	[no description available]	medium	6	1	2-hydroxy monocarboxylic acid	algal metabolite; Daphnia magna metabolite
glycine	[no description available]	medium	12	0	alpha-amino acid; amino acid zwitterion; proteinogenic amino acid; serine family amino acid	EC 2.1.2.1 (glycine hydroxymethyltransferase) inhibitor; fundamental metabolite; hepatoprotective agent; micronutrient; neurotransmitter; NMDA receptor agonist; nutraceutical
glycerol	[no description available]	medium	9	0	alditol; triol	algal metabolite; detergent; Escherichia coli metabolite; geroprotector; human metabolite; mouse metabolite; osmolyte; Saccharomyces cerevisiae metabolite; solvent
alpha-glycerophosphoric acid	[no description available]	medium	1	0	glycerol monophosphate	algal metabolite; human metabolite
inositol	[no description available]	medium	7	0	cyclitol; hexol
niacin	[no description available]	medium	9	0	pyridine alkaloid; pyridinemonocarboxylic acid; vitamin B3	antidote; antilipemic drug; EC 3.5.1.19 (nicotinamidase) inhibitor; Escherichia coli metabolite; human urinary metabolite; metabolite; mouse metabolite; plant metabolite; vasodilator agent
methacholine	[no description available]	medium	1	0	acetate ester; quaternary ammonium ion	bronchoconstrictor agent; cholinergic agonist; epitope; muscarinic agonist; vasodilator agent
albendazole	[no description available]	medium	5	0	aryl sulfide; benzimidazoles; benzimidazolylcarbamate fungicide; carbamate ester	anthelminthic drug; microtubule-destabilising agent; tubulin modulator
ambroxol	[no description available]	medium	2	0	aromatic amine
aminoglutethimide	[no description available]	medium	6	0	dicarboximide; piperidones; substituted aniline	adrenergic agent; anticonvulsant; antineoplastic agent; EC 1.14.14.14 (aromatase) inhibitor
bendroflumethiazide	[no description available]	medium	3	0	benzothiadiazine; sulfonamide	antihypertensive agent; diuretic
benzquinamide	[no description available]	medium	1	0	monocarboxylic acid amide	antiemetic; antipsychotic agent; H1-receptor antagonist; muscarinic antagonist; sedative
bethanidine	[no description available]	medium	4	0	guanidines	adrenergic antagonist; antihypertensive agent
bethanidine	[no description available]	medium	4	1	guanidines	adrenergic antagonist; antihypertensive agent
bisacodyl	[no description available]	medium	4	0	diarylmethane
bunitrolol	[no description available]	medium	1	0	aromatic ether
bupranolol	[no description available]	medium	4	0	aromatic ether
butalbital	[no description available]	medium	1	0	barbiturates	analgesic; sedative
carbazochrome	[no description available]	medium	1	0
chlorcyclizine	[no description available]	medium	3	0	diarylmethane
chloroxine	[no description available]	medium	1	0	monohydroxyquinoline; organochlorine compound	antibacterial agent; antifungal drug; antiseborrheic
clioquinol	[no description available]	medium	6	0	monohydroxyquinoline; organochlorine compound; organoiodine compound	antibacterial agent; antifungal agent; antimicrobial agent; antineoplastic agent; antiprotozoal drug; chelator; copper chelator
clofazimine	[no description available]	medium	4	0	monochlorobenzenes; phenazines	dye; leprostatic drug; non-steroidal anti-inflammatory drug
cyclandelate	[no description available]	medium	2	0	carboxylic ester; secondary alcohol	vasodilator agent
cyclofenil	[no description available]	medium	3	0	organic molecular entity
debrisoquin	[no description available]	medium	23	0	carboxamidine; isoquinolines	adrenergic agent; antihypertensive agent; human metabolite; sympatholytic agent
debrisoquin	[no description available]	medium	23	2	carboxamidine; isoquinolines	adrenergic agent; antihypertensive agent; human metabolite; sympatholytic agent
dichlorphenamide	[no description available]	medium	3	0	dichlorobenzene; sulfonamide	antiglaucoma drug; EC 4.2.1.1 (carbonic anhydrase) inhibitor; ophthalmology drug
profenamine	[no description available]	medium	3	0	phenothiazines; tertiary amino compound	adrenergic antagonist; antidyskinesia agent; antiparkinson drug; histamine antagonist; muscarinic antagonist
ethyl loflazepate	[no description available]	medium	3	0	organic molecular entity
etizolam	[no description available]	medium	1	0	organic molecular entity
brl 42810	[no description available]	medium	4	0	2-aminopurines; acetate ester	antiviral drug; prodrug
fluphenazine depot	[no description available]	medium	3	0	decanoate ester; N-alkylpiperazine; organofluorine compound; phenothiazines	dopaminergic antagonist; phenothiazine antipsychotic drug; prodrug
fluphenazine depot	[no description available]	medium	3	1	decanoate ester; N-alkylpiperazine; organofluorine compound; phenothiazines	dopaminergic antagonist; phenothiazine antipsychotic drug; prodrug
fluphenazine enanthate	[no description available]	medium	1	0	phenothiazines
flutazolam	[no description available]	medium	1	0	hemiaminal ether; organic molecular entity
guanethidine	[no description available]	medium	83	0	azocanes; guanidines	adrenergic antagonist; antihypertensive agent; sympatholytic agent
guanethidine	[no description available]	medium	83	1	azocanes; guanidines	adrenergic antagonist; antihypertensive agent; sympatholytic agent
hexylresorcinol	[no description available]	medium	1	0	resorcinols
homochlorocyclizine	[no description available]	medium	2	0	diarylmethane
iodamide	[no description available]	medium	1	0	benzoic acids; organoiodine compound	radioopaque medium
iodipamide	[no description available]	medium	1	0	benzoic acids; organoiodine compound; secondary carboxamide	radioopaque medium
isopropamide iodide	[no description available]	medium	1	0	diarylmethane
isoxsuprine	[no description available]	medium	3	0	alkylbenzene
leflunomide	[no description available]	medium	8	0	(trifluoromethyl)benzenes; isoxazoles; monocarboxylic acid amide	antineoplastic agent; antiparasitic agent; EC 1.3.98.1 [dihydroorotate oxidase (fumarate)] inhibitor; EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor; hepatotoxic agent; immunosuppressive agent; non-steroidal anti-inflammatory drug; prodrug; pyrimidine synthesis inhibitor; tyrosine kinase inhibitor
vitamin k 3	[no description available]	medium	4	0	1,4-naphthoquinones; vitamin K	angiogenesis inhibitor; antineoplastic agent; EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor; human urinary metabolite; nutraceutical
methocarbamol	[no description available]	medium	3	0	aromatic ether; carbamate ester; secondary alcohol
methyprylon	[no description available]	medium	1	0	organic molecular entity
metyrapone	[no description available]	medium	12	0	aromatic ketone	antimetabolite; diagnostic agent; EC 1.14.15.4 (steroid 11beta-monooxygenase) inhibitor
modafinil	[no description available]	medium	6	0	monocarboxylic acid amide; sulfoxide
modafinil	[no description available]	medium	6	1	monocarboxylic acid amide; sulfoxide
moxisylyte	[no description available]	medium	4	0	monoterpenoid
nalidixic acid	[no description available]	medium	10	0	1,8-naphthyridine derivative; monocarboxylic acid; quinolone antibiotic	antibacterial drug; antimicrobial agent; DNA synthesis inhibitor
nimetazepam	[no description available]	medium	1	0	1,4-benzodiazepinone; C-nitro compound	anticonvulsant; antispasmodic drug; GABA modulator; sedative
oxamniquine	[no description available]	medium	1	0	aromatic primary alcohol; C-nitro compound; quinolines; secondary amino compound
oxolinic acid	[no description available]	medium	1	0	aromatic carboxylic acid; organic heterotricyclic compound; oxacycle; quinolinemonocarboxylic acid; quinolone antibiotic	antibacterial drug; antifungal agent; antiinfective agent; antimicrobial agent; enzyme inhibitor
phenacemide	[no description available]	medium	2	0	acetamides
phenindione	[no description available]	medium	2	0	aromatic ketone; beta-diketone	anticoagulant
phentermine	[no description available]	medium	12	0	primary amine	adrenergic agent; appetite depressant; central nervous system drug; central nervous system stimulant; dopaminergic agent; sympathomimetic agent
phentermine	[no description available]	medium	12	1	primary amine	adrenergic agent; appetite depressant; central nervous system drug; central nervous system stimulant; dopaminergic agent; sympathomimetic agent
pyranoprofen	[no description available]	medium	3	0	pyridochromene
proglumide	[no description available]	high	2	0	benzamides; dicarboxylic acid monoamide; glutamine derivative; racemate	anti-ulcer drug; cholecystokinin antagonist; cholinergic antagonist; delta-opioid receptor agonist; drug metabolite; gastrointestinal drug; opioid analgesic; xenobiotic metabolite
propiomazine	[no description available]	medium	1	0	aromatic ketone; phenothiazines; tertiary amino compound	dopaminergic antagonist; histamine antagonist; muscarinic antagonist; phenothiazine antipsychotic drug; sedative; serotonergic antagonist
proxyphylline	[no description available]	medium	1	0	oxopurine
rofecoxib	[no description available]	medium	5	0	butenolide; sulfone	analgesic; cyclooxygenase 2 inhibitor; non-steroidal anti-inflammatory drug
salicylsalicylic acid	[no description available]	medium	3	0	benzoate ester; benzoic acids; phenols; salicylates	antineoplastic agent; antirheumatic drug; EC 3.5.2.6 (beta-lactamase) inhibitor; hypoglycemic agent; non-narcotic analgesic; non-steroidal anti-inflammatory drug; prodrug
ipodate	[no description available]	medium	2	0
succinylcholine	[no description available]	medium	3	0	quaternary ammonium ion; succinate ester	drug allergen; muscle relaxant; neuromuscular agent
sulfobromophthalein	[no description available]	medium	4	0	2-benzofurans; organobromine compound; organosulfonic acid; phenols	dye
tiaramide	[no description available]	medium	1	0	benzothiazoles
tiopronin	[no description available]	medium	2	0	N-acyl-amino acid
tolperisone	[no description available]	medium	1	0	aromatic ketone
trifluperidol	[no description available]	medium	4	0	aromatic ketone
trimebutine	[no description available]	medium	2	0	trihydroxybenzoic acid
trimethadione	[no description available]	medium	5	0	oxazolidinone	anticonvulsant; geroprotector
sorbitol	[no description available]	medium	11	0	glucitol	cathartic; Escherichia coli metabolite; food humectant; human metabolite; laxative; metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite; sweetening agent
floxuridine	[no description available]	medium	4	0	nucleoside analogue; organofluorine compound; pyrimidine 2'-deoxyribonucleoside	antimetabolite; antineoplastic agent; antiviral drug; radiosensitizing agent
norethindrone acetate	[no description available]	medium	1	0	3-oxo-Delta(4) steroid; acetate ester; terminal acetylenic compound	progestin; synthetic oral contraceptive
cyclobarbital	[no description available]	medium	1	0	barbiturates
norethandrolone	[no description available]	medium	1	0	corticosteroid hormone
oxandrolone	[no description available]	medium	3	0	17beta-hydroxy steroid; 3-oxo steroid; anabolic androgenic steroid; oxa-steroid	anabolic agent; androgen
desoxycorticosterone acetate	[no description available]	medium	1	0	corticosteroid hormone
lysine	[no description available]	medium	3	0	aspartate family amino acid; L-alpha-amino acid zwitterion; L-alpha-amino acid; lysine; organic molecular entity; proteinogenic amino acid	algal metabolite; anticonvulsant; Escherichia coli metabolite; human metabolite; micronutrient; mouse metabolite; nutraceutical; plant metabolite; Saccharomyces cerevisiae metabolite
bretylium tosylate	[no description available]	medium	6	0	organosulfonate salt; quaternary ammonium salt	adrenergic antagonist; anti-arrhythmia drug; antihypertensive agent
gallamine triethiodide	[no description available]	medium	5	0
cytarabine	[no description available]	medium	5	0	beta-D-arabinoside; monosaccharide derivative; pyrimidine nucleoside	antimetabolite; antineoplastic agent; antiviral agent; immunosuppressive agent
4-hydroxypropiophenone	[no description available]	medium	1	0	acetophenones
methandrostenolone	[no description available]	medium	1	0	organic molecular entity
quinethazone	[no description available]	medium	1	0	quinazolines	antihypertensive agent; diuretic
tribromoethanol	[no description available]	medium	1	0	alcohol; organobromine compound
carbromal	[no description available]	medium	1	0	N-acylurea
triparanol	[no description available]	medium	2	0	stilbenoid	anticoronaviral agent
pantothenic acid	[no description available]	medium	2	0	pantothenic acid; vitamin B5	antidote to curare poisoning; geroprotector; human blood serum metabolite
buclizine	[no description available]	medium	1	0	monochlorobenzenes; N-alkylpiperazine	antiemetic; central nervous system depressant; cholinergic antagonist; histamine antagonist; local anaesthetic
thiopropazate	[no description available]	medium	1	0	acetate ester; N-alkylpiperazine; organochlorine compound; phenothiazines	dopaminergic antagonist; phenothiazine antipsychotic drug
acetrizoic acid	[no description available]	medium	1	0	aminobenzoic acid
pseudoephedrine	[no description available]	medium	4	0	phenylethanolamines; secondary alcohol; secondary amino compound	anti-asthmatic drug; bronchodilator agent; central nervous system drug; nasal decongestant; plant metabolite; sympathomimetic agent; vasoconstrictor agent; xenobiotic
estradiol dipropionate	[no description available]	medium	1	0	steroid ester
paramethadione	[no description available]	medium	1	0	oxazolidinone	anticonvulsant
framycetin	[no description available]	medium	5	0	aminoglycoside	allergen; antibacterial drug; Escherichia coli metabolite
anileridine	[no description available]	medium	1	0	ethyl ester; piperidinecarboxylate ester; substituted aniline	opioid analgesic; opioid receptor agonist
sulfalene	[no description available]	medium	1	0	pyrazines; sulfonamide antibiotic; sulfonamide
propantheline bromide	[no description available]	medium	2	0	xanthenes
chlormadinone acetate	[no description available]	medium	1	0	corticosteroid hormone
norchlorcyclizine	[no description available]	medium	2	0
evans blue	[no description available]	medium	1	0	organic sodium salt	fluorochrome; histological dye; sodium channel blocker; teratogenic agent
opipramol	[no description available]	high	22	0	dibenzoazepine
carbutamide	[no description available]	medium	1	0	benzenes; sulfonamide
glymidine	[no description available]	medium	1	0	diether; pyrimidines; sulfonamide	hypoglycemic agent
N-[(2-chlorophenyl)methyl]-1-[4-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methanamine	[no description available]	medium	2	0	aromatic amine
thiazolidine-4-carboxylic acid	[no description available]	medium	1	0	alpha-amino acid zwitterion; non-proteinogenic alpha-amino acid; sulfur-containing amino acid; thiazolidinemonocarboxylic acid	antidote; antioxidant; hepatoprotective agent
chlorphentermine	[no description available]	medium	7	0	amphetamines
lucanthone	[no description available]	medium	1	0	thioxanthenes	adjuvant; antineoplastic agent; EC 5.99.1.2 (DNA topoisomerase) inhibitor; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; mutagen; photosensitizing agent; prodrug; schistosomicide drug
dichloralantipyrine	[no description available]	medium	1	0
methallenestril	[no description available]	medium	1	0	naphthalenes
levocarnitine	[no description available]	medium	3	0	carnitine	antilipemic drug; nootropic agent; nutraceutical; Saccharomyces cerevisiae metabolite; water-soluble vitamin (role)
decamethonium dibromide	[no description available]	medium	1	0
thiphenamil	[no description available]	medium	1	0	diarylmethane
metahexamide	[no description available]	medium	1	0	benzenes; sulfonamide
phenindamine	[no description available]	medium	1	0	indene
2-amino-2-methyl-1-propanol	[no description available]	medium	1	0
phendimetrazine	[no description available]	medium	1	0
trimetozine	[no description available]	medium	2	0	morpholines
butaperazine	[no description available]	medium	1	0	phenothiazines
oxolamine	[no description available]	medium	1	0	oxadiazole; ring assembly
ethylestrenol	[no description available]	medium	1	0	17beta-hydroxy steroid; tertiary alcohol	anabolic agent
dehydroepiandrosterone acetate	[no description available]	medium	1	0	steroid ester
metaxalone	[no description available]	medium	2	0	aromatic ether
paraquat	[no description available]	medium	5	0	organic cation	geroprotector; herbicide
clothiapine	[no description available]	medium	1	0	dibenzothiazepine
azaribine	[no description available]	medium	1	0	acetate ester; N-glycosyl-1,2,4-triazine	antipsoriatic; prodrug
sulfadoxine	[no description available]	medium	3	0	pyrimidines; sulfonamide	antibacterial drug; antimalarial
cephaloglycin	[no description available]	medium	1	0	beta-lactam antibiotic allergen; cephalosporin	antimicrobial agent
noxiptilin	[no description available]	medium	3	0	organic tricyclic compound
benorilate	[no description available]	medium	1	0	carbonyl compound
metocurine	[no description available]	medium	3	0	isoquinolines
clomacran	[no description available]	medium	4	0	acridines
isometheptene	[no description available]	medium	1	0	secondary amino compound
molindone	[no description available]	medium	1	0	indoles
hexocyclium	[no description available]	medium	1	0	amine
ancitabine	[no description available]	medium	1	0	diol; organic heterotricyclic compound	antimetabolite; antineoplastic agent; prodrug
clortermine	[no description available]	medium	1	0	amphetamines
nicofuranose	[no description available]	medium	1	0	organooxygen compound
cloforex	[no description available]	medium	2	0	amphetamines
levamisole	[no description available]	medium	3	0	6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole	antinematodal drug; antirheumatic drug; EC 3.1.3.1 (alkaline phosphatase) inhibitor; immunological adjuvant; immunomodulator
clobutinol	[no description available]	medium	2	0	benzenes; organic amino compound
razoxane	[no description available]	medium	1	0	N-alkylpiperazine
fludarabine phosphate	[no description available]	medium	3	0	nucleoside analogue; organofluorine compound; purine arabinonucleoside monophosphate	antimetabolite; antineoplastic agent; antiviral agent; DNA synthesis inhibitor; immunosuppressive agent; prodrug
proquazone	[no description available]	medium	1	0	pyrimidines
halazepam	[no description available]	medium	2	0	organic molecular entity
ripazepam	[no description available]	medium	1	0	benzenes
feprazone	[no description available]	medium	2	0	organic molecular entity
doxofylline	[no description available]	medium	1	0	oxopurine	anti-asthmatic drug; antitussive; bronchodilator agent
quinapril	[no description available]	medium	6	0	dicarboxylic acid monoester; ethyl ester; isoquinolines; tertiary carboxamide	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; prodrug
adenosine	[no description available]	medium	17	0	adenosines; purines D-ribonucleoside	analgesic; anti-arrhythmia drug; fundamental metabolite; human metabolite; vasodilator agent
ceftezole	[no description available]	medium	1	0	cephalosporin; thiadiazoles
hexestrol bis(diethylaminoethyl ether)	[no description available]	medium	2	0	stilbenoid
disobutamide	[no description available]	medium	3	0	acetamides
dipropylacetamide	[no description available]	medium	1	0	fatty amide	geroprotector; metabolite; teratogenic agent
clociguanil	[no description available]	medium	3	0
lividomycin	[no description available]	medium	1	0	lividomycins	metabolite
gentamicin c1	[no description available]	medium	2	0
2-(4'-methylpiperazino-1-methyl)-1,3-diazafluoranthene 1-oxide	[no description available]	medium	2	0
moexipril	[no description available]	medium	2	0	peptide
sennoside B	[no description available]	medium	1	0	oxo dicarboxylic acid; sennosides
dimethacrine	[no description available]	medium	2	0	acridines
perindopril	[no description available]	medium	2	0	alpha-amino acid ester; dicarboxylic acid monoester; ethyl ester; organic heterobicyclic compound	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor
5-hydroxydopamine	[no description available]	medium	3	0	catecholamine
tazobactam	[no description available]	medium	1	0	penicillanic acids; triazoles	antiinfective agent; antimicrobial agent; EC 3.5.2.6 (beta-lactamase) inhibitor
xylose	[no description available]	medium	1	0	D-xylose
clofibride	[no description available]	medium	1	0	monocarboxylic acid
aminopterin	[no description available]	medium	1	0	dicarboxylic acid	EC 1.5.1.3 (dihydrofolate reductase) inhibitor; mutagen
dromostanolone propionate	[no description available]	medium	1	0	3-oxo-5alpha-steroid; steroid ester	antineoplastic agent
bekanamycin	[no description available]	medium	1	0	kanamycins
hetacillin	[no description available]	medium	1	0	penicillin	antibacterial drug
medigoxin	[no description available]	medium	1	0	cardenolide glycoside
betamethasone acetate	[no description available]	medium	1	0	11beta-hydroxy steroid; 17alpha-hydroxy steroid; 20-oxo steroid; 3-oxo-Delta(1),Delta(4)-steroid; acetate ester; fluorinated steroid; steroid ester; tertiary alpha-hydroxy ketone
riboflavin	[no description available]	medium	2	0	flavin; vitamin B2	anti-inflammatory agent; antioxidant; cofactor; Escherichia coli metabolite; food colouring; fundamental metabolite; human urinary metabolite; mouse metabolite; photosensitizing agent; plant metabolite
flavin mononucleotide	[no description available]	medium	1	0	flavin mononucleotide; vitamin B2	bacterial metabolite; coenzyme; cofactor; human metabolite; mouse metabolite
mitobronitol	[no description available]	medium	1	0	alcohol; organobromine compound
prednisolone hemisuccinate	[no description available]	medium	1	0	11beta-hydroxy steroid; 17alpha-hydroxy steroid; 20-oxo steroid; 3-oxo-Delta(1),Delta(4)-steroid; hemisuccinate; tertiary alpha-hydroxy ketone	anti-inflammatory drug
octotropine methylbromide	[no description available]	medium	2	0
nsc 4347	[no description available]	medium	1	0
lobeline	[no description available]	medium	1	0
thiouracil	[no description available]	medium	1	0	nucleobase analogue; thiocarbonyl compound	antithyroid drug; metabolite
1,4-benzoquinone guanylhydrazone thiosemicarbazone	[no description available]	medium	1	0
zeranol	[no description available]	medium	1	0	macrolide
toremifene	[no description available]	medium	4	0	aromatic ether; organochlorine compound; tertiary amine	antineoplastic agent; bone density conservation agent; estrogen antagonist; estrogen receptor modulator
albutoin	[no description available]	medium	1	0	organonitrogen compound; organooxygen compound
iodothiouracil	[no description available]	medium	1	0	organohalogen compound; pyrimidines
calcitriol	[no description available]	medium	3	0	D3 vitamins; hydroxycalciol; triol	antineoplastic agent; antipsoriatic; bone density conservation agent; calcium channel agonist; calcium channel modulator; hormone; human metabolite; immunomodulator; metabolite; mouse metabolite; nutraceutical
beta carotene	[no description available]	medium	2	0	carotenoid beta-end derivative; cyclic carotene	antioxidant; biological pigment; cofactor; ferroptosis inhibitor; human metabolite; mouse metabolite; plant metabolite; provitamin A
ethchlorvynol	[no description available]	medium	1	0
rokitamycin	[no description available]	medium	1	0	organic molecular entity
etretinate	[no description available]	medium	2	0	enoate ester; ethyl ester; retinoid	keratolytic drug
misoprostol	[no description available]	medium	1	0
epoprostenol	[no description available]	medium	2	0	prostaglandins I	mouse metabolite
natamycin	[no description available]	medium	2	0	antibiotic antifungal drug; dicarboxylic acid monoester; epoxide; macrolide antibiotic; monosaccharide derivative; polyene antibiotic	antifungal agrochemical; antimicrobial food preservative; apoptosis inducer; bacterial metabolite; ophthalmology drug
cloprednol	[no description available]	medium	1	0	21-hydroxy steroid
estropipate	[no description available]	medium	2	0	piperazinium salt; steroid sulfate
hydroxystilbamidine	[no description available]	medium	1	0
levetiracetam	[no description available]	medium	5	0	pyrrolidin-2-ones	anticonvulsant; environmental contaminant; xenobiotic
meprednisone	[no description available]	medium	1	0	21-hydroxy steroid
acepreval	[no description available]	medium	1	0	corticosteroid hormone
stilbamidine	[no description available]	medium	3	0
trandolapril	[no description available]	medium	3	0	dicarboxylic acid monoester; dipeptide; ethyl ester; organic heterobicyclic compound; secondary amino compound; tertiary carboxamide	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; prodrug
fosinopril	[no description available]	medium	2	0
abt-770	[no description available]	medium	2	0
9-n-(1-propyl)erythromyclamine	[no description available]	medium	2	0
azacosterol	[no description available]	medium	2	0
homatropine methylbromide	[no description available]	medium	1	0
bephenium hydroxynaphthoate	[no description available]	medium	1	0
phenprocoumon	[no description available]	medium	1	0	hydroxycoumarin	anticoagulant; EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor
viomycin	[no description available]	medium	1	0	heterodetic cyclic peptide; peptide antibiotic	antitubercular agent
fosmidomycin	[no description available]	medium	1	0	hydroxamic acid; phosphonic acids	antimicrobial agent; bacterial metabolite; EC 1.1.1.267 (1-deoxy-D-xylulose-5-phosphate reductoisomerase) inhibitor
azosemide	[no description available]	medium	1	0	monochlorobenzenes; sulfonamide; tetrazoles; thiophenes	loop diuretic
felbamate	[no description available]	medium	7	0	carbamate ester	anticonvulsant; neuroprotective agent
minoxidil	[no description available]	medium	9	0	dialkylarylamine; tertiary amino compound
oxatomide	[no description available]	medium	2	0	benzimidazoles; diarylmethane; N-alkylpiperazine	anti-allergic agent; anti-inflammatory agent; geroprotector; H1-receptor antagonist; serotonergic antagonist
pirbuterol	[no description available]	medium	1	0	pyridines
praziquantel	[no description available]	medium	7	0	isoquinolines
propiverine	[no description available]	medium	1	0	diarylmethane
saccharin	[no description available]	medium	5	0	1,2-benzisothiazole; N-sulfonylcarboxamide	environmental contaminant; sweetening agent; xenobiotic
sultopride	[no description available]	medium	1	0	salicylamides
trapidil	[no description available]	medium	2	0	triazolopyrimidines
vigabatrin	[no description available]	medium	3	0	gamma-amino acid	anticonvulsant; EC 2.6.1.19 (4-aminobutyrate--2-oxoglutarate transaminase) inhibitor
dextroamphetamine	[no description available]	high	131	4	1-phenylpropan-2-amine	adrenergic agent; adrenergic uptake inhibitor; dopamine uptake inhibitor; dopaminergic agent; neurotoxin; sympathomimetic agent
dextroamphetamine	[no description available]	high	131	0	1-phenylpropan-2-amine	adrenergic agent; adrenergic uptake inhibitor; dopamine uptake inhibitor; dopaminergic agent; neurotoxin; sympathomimetic agent
cycloserine	[no description available]	medium	3	0	4-amino-1,2-oxazolidin-3-one; organonitrogen heterocyclic antibiotic; organooxygen heterocyclic antibiotic; zwitterion	antiinfective agent; antimetabolite; antitubercular agent; metabolite; NMDA receptor agonist
reproterol	[no description available]	medium	1	0	oxopurine
cromolyn sodium	[no description available]	medium	2	0	organic sodium salt	anti-asthmatic drug; drug allergen
carfecillin	[no description available]	medium	1	0	penicillin
piroximone	[no description available]	medium	1	0
5-propynylarabinofuranosyluracil	[no description available]	medium	2	0
tenidap	[no description available]	medium	2	0
mifobate	[no description available]	medium	1	0	trialkyl phosphate
pafenolol	[no description available]	medium	1	0
tolmesoxide	[no description available]	medium	1	0
phenglutarimide	[no description available]	medium	1	0	piperidines
sorivudine	[no description available]	medium	1	0	organic molecular entity
dihydrocodeine	[no description available]	medium	3	0	morphinane alkaloid
ly 163892	[no description available]	medium	6	0	carbacephem; zwitterion	antibacterial drug; antimicrobial agent
topiramate	[no description available]	medium	6	0	cyclic ketal; ketohexose derivative; sulfamate ester	anticonvulsant; sodium channel blocker
oxyfedrine	[no description available]	medium	1	0	aromatic ketone
atropine sulfate	[no description available]	medium	1	0
valproate sodium	[no description available]	medium	2	0	organic sodium salt	geroprotector
mesna	[no description available]	medium	3	0	organosulfonic acid
sodium iothalamate	[no description available]	medium	2	0
ascorbic acid	[no description available]	medium	14	0	ascorbic acid; vitamin C	coenzyme; cofactor; flour treatment agent; food antioxidant; food colour retention agent; geroprotector; plant metabolite; skin lightening agent
sudoxicam	[no description available]	medium	2	0
lornoxicam	[no description available]	medium	2	0	heteroaryl hydroxy compound; monocarboxylic acid amide; organochlorine compound; pyridines; thienothiazine	antipyretic; non-narcotic analgesic; non-steroidal anti-inflammatory drug
amphotericin b	[no description available]	medium	5	0	antibiotic antifungal drug; macrolide antibiotic; polyene antibiotic	antiamoebic agent; antiprotozoal drug; bacterial metabolite
aminooxyacetic acid	[no description available]	medium	1	0	amino acid; hydroxylamines; monocarboxylic acid	anticonvulsant; EC 2.6.1.19 (4-aminobutyrate--2-oxoglutarate transaminase) inhibitor; EC 4.2.1.22 (cystathionine beta-synthase) inhibitor; nootropic agent
acetohydroxamic acid	[no description available]	medium	2	0	acetohydroxamic acids; carbohydroximic acid	algal metabolite; EC 3.5.1.5 (urease) inhibitor
alendronate	[no description available]	medium	4	0	1,1-bis(phosphonic acid); primary amino compound	bone density conservation agent; EC 2.5.1.1 (dimethylallyltranstransferase) inhibitor
aprindine	[no description available]	medium	1	0	indanes
bretylium	[no description available]	medium	4	0	quaternary ammonium ion	adrenergic antagonist; anti-arrhythmia drug; antihypertensive agent
clenbuterol	[no description available]	high	22	1	amino alcohol; dichlorobenzene; ethanolamines; primary arylamine; secondary amino compound; substituted aniline	beta-adrenergic agonist; bronchodilator agent; sympathomimetic agent
clenbuterol	[no description available]	high	22	0	amino alcohol; dichlorobenzene; ethanolamines; primary arylamine; secondary amino compound; substituted aniline	beta-adrenergic agonist; bronchodilator agent; sympathomimetic agent
3,4-dihydroxybenzohydroxamic acid	[no description available]	medium	1	0	benzoic acids
dimercaprol	[no description available]	medium	5	0	dithiol; primary alcohol	chelator
glutethimide	[no description available]	medium	5	0	piperidines
incadronate	[no description available]	medium	1	0	1,1-bis(phosphonic acid)
indapamide	[no description available]	medium	5	0	indoles; organochlorine compound; sulfonamide	antihypertensive agent; diuretic
nsc 664704	[no description available]	medium	1	0	indolobenzazepine; lactam; organobromine compound	cardioprotective agent; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor; EC 2.7.11.26 (tau-protein kinase) inhibitor; geroprotector
lomustine	[no description available]	medium	3	0	N-nitrosoureas; organochlorine compound	alkylating agent; antineoplastic agent
mechlorethamine	[no description available]	medium	2	0	nitrogen mustard; organochlorine compound	alkylating agent
mephenytoin	[no description available]	medium	14	0	imidazolidine-2,4-dione	anticonvulsant
methoxyamine	[no description available]	medium	1	0	organooxygen compound
methoxyflurane	[no description available]	medium	2	0	ether; organochlorine compound; organofluorine compound	hepatotoxic agent; inhalation anaesthetic; nephrotoxic agent; non-narcotic analgesic
nitroglycerin	[no description available]	medium	4	0	nitroglycerol	explosive; muscle relaxant; nitric oxide donor; prodrug; tocolytic agent; vasodilator agent; xenobiotic
olomoucine	[no description available]	medium	1	0	2,6-diaminopurines; ethanolamines	EC 2.7.11.22 (cyclin-dependent kinase) inhibitor
procarbazine	[no description available]	medium	2	0	benzamides; hydrazines	antineoplastic agent
sulforaphane	[no description available]	medium	2	0	isothiocyanate; sulfoxide	antineoplastic agent; antioxidant; EC 3.5.1.98 (histone deacetylase) inhibitor; plant metabolite
paramethasone	[no description available]	medium	1	0	fluorinated steroid
cetrimonium bromide	[no description available]	medium	1	0	organic bromide salt; quaternary ammonium salt	detergent; surfactant
fluocinolone acetonide	[no description available]	medium	3	0	11beta-hydroxy steroid; 20-oxo steroid; 21-hydroxy steroid; 3-oxo-Delta(1),Delta(4)-steroid; cyclic ketal; fluorinated steroid; glucocorticoid; organic heteropentacyclic compound; primary alpha-hydroxy ketone	anti-inflammatory drug; antipruritic drug
sterogenol	[no description available]	medium	1	0	bromide salt; pyridinium salt	antiseptic drug; EC 2.7.11.18 (myosin-light-chain kinase) inhibitor; surfactant
cycloguanil	[no description available]	medium	1	0	triazines	antifolate; antiinfective agent; antimalarial; antiparasitic agent; antiprotozoal drug; EC 1.5.1.3 (dihydrofolate reductase) inhibitor
benzohydroxamic acid	[no description available]	medium	1	0
megestrol acetate	[no description available]	medium	3	0	20-oxo steroid; 3-oxo-Delta(4) steroid; acetate ester; steroid ester	antineoplastic agent; appetite enhancer; contraceptive drug; progestin; synthetic oral contraceptive
beclomethasone	[no description available]	medium	2	0	11beta-hydroxy steroid; 17alpha-hydroxy steroid; 20-oxo steroid; 21-hydroxy steroid; 3-oxo-Delta(1),Delta(4)-steroid; chlorinated steroid; corticosteroid; glucocorticoid; primary alpha-hydroxy ketone; tertiary alpha-hydroxy ketone	anti-asthmatic drug; anti-inflammatory drug
pyrodifenium bromide	[no description available]	medium	1	0	organic molecular entity
amopyroquine	[no description available]	medium	2	0
xipamide	[no description available]	medium	1	0	benzamides
triamcinolone	[no description available]	medium	3	0	11beta-hydroxy steroid; 16alpha-hydroxy steroid; 17alpha-hydroxy steroid; 20-oxo steroid; 21-hydroxy steroid; 3-oxo-Delta(4) steroid; C21-steroid hormone; fluorinated steroid; glucocorticoid; primary alpha-hydroxy ketone; tertiary alpha-hydroxy ketone	anti-allergic agent; anti-inflammatory drug
benzonidazole	[no description available]	medium	3	0	C-nitro compound; imidazoles; monocarboxylic acid amide	antiprotozoal drug
hydroxymaprotilin	[no description available]	medium	10	0
hydroxymaprotilin	[no description available]	medium	10	1
pinazepam	[no description available]	medium	1	0	benzodiazepine
butibufen	[no description available]	medium	1	0	monoterpenoid
staurosporine	[no description available]	medium	3	0	indolocarbazole alkaloid; organic heterooctacyclic compound	apoptosis inducer; bacterial metabolite; EC 2.7.11.13 (protein kinase C) inhibitor; geroprotector
piritrexim	[no description available]	medium	1	0
salmeterol xinafoate	[no description available]	medium	2	0	naphthoic acid
ursolic acid	[no description available]	medium	1	0	hydroxy monocarboxylic acid; pentacyclic triterpenoid	geroprotector; plant metabolite
propamidine	[no description available]	medium	1	0	aromatic ether; guanidines; polyether	antimicrobial agent; antiseptic drug
sinefungin	[no description available]	medium	1	0	adenosines; non-proteinogenic alpha-amino acid	antifungal agent; antimicrobial agent
droxicam	[no description available]	medium	3	0	organic heterotricyclic compound; pyridines	cyclooxygenase 1 inhibitor; hepatotoxic agent; non-narcotic analgesic; non-steroidal anti-inflammatory drug; platelet aggregation inhibitor; prodrug
etofibrate	[no description available]	medium	1	0	monocarboxylic acid
synthalin a	[no description available]	medium	2	0	guanidines	hepatotoxic agent; hypoglycemic agent; nephrotoxin
ibopamine	[no description available]	medium	1	0	benzoate ester; phenols
pirlindole	[no description available]	medium	5	0	carbazoles
artemether	[no description available]	medium	2	0	artemisinin derivative; cyclic acetal; organic peroxide; semisynthetic derivative; sesquiterpenoid	antimalarial
6-amino-1-hydroxyhexane-1,1-diphosphonate	[no description available]	medium	1	0	1,1-bis(phosphonic acid)
rexigen	[no description available]	medium	1	0
aceclofenac	[no description available]	medium	4	0	amino acid; carboxylic ester; dichlorobenzene; monocarboxylic acid; secondary amino compound	EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug
tebuquine	[no description available]	medium	1	0
cryptolepine	[no description available]	medium	1	0	indole alkaloid; organic heterotetracyclic compound; organonitrogen heterocyclic compound	anti-inflammatory agent; antimalarial; antineoplastic agent; cysteine protease inhibitor; plant metabolite
cinchonine	[no description available]	medium	1	0	(8xi)-cinchonan-9-ol; cinchona alkaloid	metabolite
n-hexadecyl-n,n-dimethyl-3-ammonio-1-propanesulfonate	[no description available]	medium	1	0
wr 159412	[no description available]	medium	1	0
cinchonidine	[no description available]	medium	1	0	(8xi)-cinchonan-9-ol; cinchona alkaloid	metabolite
benzyloxyamine	[no description available]	medium	1	0
pyronaridine	[no description available]	medium	1	0	aminoquinoline
tafenoquine	[no description available]	medium	1	0	(trifluoromethyl)benzenes; aminoquinoline; aromatic ether; primary amino compound; secondary amino compound
desethylamodiaquine	[no description available]	medium	2	0
n,n-dideethylchloroquine	[no description available]	medium	1	0
3,6-diamino-9-(4-(methylsulfonyl)aminophenyl)aminoacridine	[no description available]	medium	1	0
ne 58051	[no description available]	medium	1	0
wr 242511	[no description available]	medium	1	0
cyc 202	[no description available]	medium	2	0	2,6-diaminopurines	antiviral drug; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor
deflazacort	[no description available]	medium	1	0	corticosteroid hormone
olpadronic acid	[no description available]	medium	1	0
estramustine	[no description available]	medium	2	0	17beta-hydroxy steroid; carbamate ester; organochlorine compound	alkylating agent; antineoplastic agent; radiation protective agent
lupeol	[no description available]	medium	1	0	pentacyclic triterpenoid; secondary alcohol	anti-inflammatory drug; plant metabolite
neocryptolepine	[no description available]	medium	1	0
1-hydroxypentane-1,1-bisphosphonate	[no description available]	medium	1	0
cimadronate	[no description available]	medium	1	0
1,1-hydroxyoctanodiphosphonate	[no description available]	medium	1	0
oxytocin	[no description available]	medium	9	0	heterodetic cyclic peptide; peptide hormone	oxytocic; vasodilator agent
canaline	[no description available]	medium	1	0	amino acid zwitterion; non-proteinogenic L-alpha-amino acid	antimetabolite; antineoplastic agent; phytogenic insecticide; plant metabolite
purvalanol a	[no description available]	medium	1	0	purvalanol
Tetrahydropiperine	[no description available]	medium	1	0	benzodioxoles
carbenoxolone	[no description available]	medium	1	0
piperine	[no description available]	medium	1	0	benzodioxoles; N-acylpiperidine; piperidine alkaloid; tertiary carboxamide	food component; human blood serum metabolite; NF-kappaB inhibitor; plant metabolite
ilepcimide	[no description available]	medium	1	0	benzodioxoles
ipratropium bromide anhydrous	[no description available]	medium	1	0
ethionamide	[no description available]	medium	3	0	pyridines; thiocarboxamide	antilipemic drug; antitubercular agent; fatty acid synthesis inhibitor; leprostatic drug; prodrug
artemotil	[no description available]	medium	1	0	artemisinin derivative
glucametacin	[no description available]	medium	1	0
alsterpaullone	[no description available]	medium	1	0	C-nitro compound; caprolactams; organic heterotetracyclic compound	anti-HIV-1 agent; antineoplastic agent; apoptosis inducer; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor; EC 2.7.11.26 (tau-protein kinase) inhibitor
usambarensine	[no description available]	medium	1	0	harmala alkaloid
cynarine	[no description available]	medium	1	0	alkyl caffeate ester; quinic acid	plant metabolite
lacidipine	[no description available]	medium	1	0	cinnamate ester; tert-butyl ester
licochalcone a	[no description available]	medium	1	0	chalcones
piperic acid	[no description available]	medium	1	0	alpha,beta-unsaturated monocarboxylic acid; benzodioxoles	plant metabolite
proguanil	[no description available]	medium	1	0	biguanides; monochlorobenzenes	antimalarial; antiprotozoal drug; EC 1.5.1.3 (dihydrofolate reductase) inhibitor
butylscopolammonium bromide	[no description available]	medium	1	0
roxithromycin	[no description available]	medium	3	0	roxithromycin	environmental contaminant; xenobiotic
chlorproguanil	[no description available]	medium	1	0	dichlorobenzene
n1-phenyl-3,5-dinitro-n4,n4-di-n-propylsulfanilamide	[no description available]	medium	1	0
artenimol	[no description available]	medium	1	0
4-phenoxyphenoxyethyl thiocyanate	[no description available]	medium	1	0
diflucortolone	[no description available]	medium	1	0	21-hydroxy steroid
deoxoartemisinin	[no description available]	medium	1	0
butyrolactone i	[no description available]	medium	1	0	butenolide
thiolactomycin	[no description available]	medium	1	0
3,4,5-trihydroxybenzamidoxime	[no description available]	medium	1	0	benzenetriol
benserazide	[no description available]	medium	8	0	carbohydrazide; catechols; primary alcohol; primary amino compound	antiparkinson drug; dopaminergic agent; EC 4.1.1.28 (aromatic-L-amino-acid decarboxylase) inhibitor
inogatran	[no description available]	medium	1	0
ethylene glycol	[no description available]	medium	3	0	ethanediol; glycol	metabolite; mouse metabolite; solvent; toxin
melatonin	[no description available]	medium	42	0	acetamides; tryptamines	anticonvulsant; central nervous system depressant; geroprotector; hormone; human metabolite; immunological adjuvant; mouse metabolite; radical scavenger
melatonin	[no description available]	medium	42	4	acetamides; tryptamines	anticonvulsant; central nervous system depressant; geroprotector; hormone; human metabolite; immunological adjuvant; mouse metabolite; radical scavenger
pyrazinamide	[no description available]	medium	6	0	monocarboxylic acid amide; N-acylammonia; pyrazines	antitubercular agent; prodrug
pyridoxine	[no description available]	medium	6	0	hydroxymethylpyridine; methylpyridines; monohydroxypyridine; vitamin B6	cofactor; Escherichia coli metabolite; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite
2,4-dinitrophenol	[no description available]	medium	2	0	dinitrophenol	allergen; antiseptic drug; bacterial xenobiotic metabolite; geroprotector; oxidative phosphorylation inhibitor
3-methylcholanthrene	[no description available]	medium	4	0	ortho- and peri-fused polycyclic arene	aryl hydrocarbon receptor agonist; carcinogenic agent
acetohexamide	[no description available]	medium	2	0	acetophenones; N-sulfonylurea	hypoglycemic agent; insulin secretagogue
bicalutamide	[no description available]	medium	7	0	(trifluoromethyl)benzenes; monocarboxylic acid amide; monofluorobenzenes; nitrile; sulfone; tertiary alcohol
bithionol	[no description available]	medium	3	0	aryl sulfide; bridged diphenyl antifungal drug; bridged diphenyl fungicide; dichlorobenzene; organochlorine pesticide; polyphenol	antifungal agrochemical; antiplatyhelmintic drug
ciclopirox	[no description available]	medium	3	0	cyclic hydroxamic acid; hydroxypyridone antifungal drug; pyridone	antibacterial agent; antiseborrheic
ciglitazone	[no description available]	medium	4	0	aromatic ether; thiazolidinone	antineoplastic agent; insulin-sensitizing drug
diethylcarbamazine	[no description available]	medium	2	0	N-carbamoylpiperazine; N-methylpiperazine
carbonyl cyanide p-trifluoromethoxyphenylhydrazone	[no description available]	medium	2	0	aromatic ether; hydrazone; nitrile; organofluorine compound	ATP synthase inhibitor; geroprotector; ionophore
glafenine	[no description available]	medium	5	0	aminoquinoline; carboxylic ester; glycol; organochlorine compound; secondary amino compound	inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug
hexachlorophene	[no description available]	medium	2	0	bridged diphenyl fungicide; polyphenol; trichlorobenzene	acaricide; antibacterial agent; antifungal agrochemical; antiseptic drug
hycanthone	[no description available]	medium	3	0	thioxanthenes	mutagen; schistosomicide drug
iproniazid	[no description available]	medium	51	0	carbohydrazide; pyridines
isocarboxazid	[no description available]	medium	15	0	benzenes
meclofenamate sodium anhydrous	[no description available]	medium	2	0	organic sodium salt
mefenamic acid	[no description available]	medium	7	0	aminobenzoic acid; secondary amino compound	analgesic; antipyretic; antirheumatic drug; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; environmental contaminant; non-steroidal anti-inflammatory drug; xenobiotic
nocodazole	[no description available]	medium	5	0	aromatic ketone; benzimidazoles; carbamate ester; thiophenes	antimitotic; antineoplastic agent; microtubule-destabilising agent; tubulin modulator
miconazole	[no description available]	medium	4	0	dichlorobenzene; ether; imidazoles
nimesulide	[no description available]	medium	7	0	aromatic ether; C-nitro compound; sulfonamide	cyclooxygenase 2 inhibitor; non-steroidal anti-inflammatory drug
oxibendazole	[no description available]	medium	3	0	benzimidazoles; carbamate ester
4-dichlorobenzene	[no description available]	medium	2	0	dichlorobenzene	insecticide
pemoline	[no description available]	medium	9	0	1,3-oxazoles	central nervous system stimulant
pemoline	[no description available]	medium	9	1	1,3-oxazoles	central nervous system stimulant
pinacidil	[no description available]	medium	4	0	pyridines
pioglitazone	[no description available]	medium	10	0	aromatic ether; pyridines; thiazolidinediones	antidepressant; cardioprotective agent; EC 2.7.1.33 (pantothenate kinase) inhibitor; EC 6.2.1.3 (long-chain-fatty-acid--CoA ligase) inhibitor; ferroptosis inhibitor; geroprotector; hypoglycemic agent; insulin-sensitizing drug; PPARgamma agonist; xenobiotic
sulfabenzamide	[no description available]	medium	2	0	benzenes; sulfonamide antibiotic; sulfonamide	antibacterial drug; antimicrobial drug
sulfamethizole	[no description available]	medium	5	0	sulfonamide antibiotic; sulfonamide; thiadiazoles	antiinfective agent; antimicrobial agent; drug allergen; EC 2.5.1.15 (dihydropteroate synthase) inhibitor
sulfanilamide	[no description available]	medium	2	0	substituted aniline; sulfonamide antibiotic; sulfonamide	antibacterial agent; drug allergen; EC 4.2.1.1 (carbonic anhydrase) inhibitor
pirinixic acid	[no description available]	medium	4	0	aryl sulfide; organochlorine compound; pyrimidines
ici 204,219	[no description available]	medium	6	0	carbamate ester; indoles; N-sulfonylcarboxamide	anti-asthmatic agent; leukotriene antagonist
oxyphenonium	[no description available]	medium	2	0	acylcholine
isoproterenol hydrochloride	[no description available]	medium	2	0	catechols
promazine hydrochloride	[no description available]	medium	2	0	hydrochloride
2-acetylaminofluorene	[no description available]	medium	1	0	2-acetamidofluorenes	antimitotic; carcinogenic agent; epitope; mutagen
idoxuridine	[no description available]	medium	2	0	organoiodine compound; pyrimidine 2'-deoxyribonucleoside	antiviral drug; DNA synthesis inhibitor
isonicotinic acid	[no description available]	medium	2	0	pyridinemonocarboxylic acid	algal metabolite; human metabolite
carbon tetrachloride	[no description available]	medium	7	0	chlorocarbon; chloromethanes	hepatotoxic agent; refrigerant
promethazine hydrochloride	[no description available]	medium	2	0	hydrochloride	anti-allergic agent; anticoronaviral agent; antiemetic; antipruritic drug; geroprotector; H1-receptor antagonist; local anaesthetic; sedative
acetylcholine chloride	[no description available]	medium	3	0	quaternary ammonium salt
methoxamine hydrochloride	[no description available]	medium	2	0	dimethoxybenzene
dimethylnitrosamine	[no description available]	medium	2	0	nitrosamine	geroprotector; mutagen
lactose	[no description available]	medium	2	0	lactose
primaquine phosphate	[no description available]	medium	2	0
uracil mustard	[no description available]	medium	2	0	aminouracil; nitrogen mustard
dimethylformamide	[no description available]	medium	2	0	formamides; volatile organic compound	geroprotector; hepatotoxic agent; polar aprotic solvent
mestranol	[no description available]	medium	3	0	17beta-hydroxy steroid; aromatic ether; terminal acetylenic compound	prodrug; xenoestrogen
arginine	[no description available]	medium	10	0	arginine; glutamine family amino acid; L-alpha-amino acid; proteinogenic amino acid	biomarker; Escherichia coli metabolite; micronutrient; mouse metabolite; nutraceutical
tromethamine	[no description available]	medium	5	0	primary amino compound; triol	buffer
hexachlorobutadiene	[no description available]	medium	1	0	organochlorine compound
3-dinitrobenzene	[no description available]	medium	1	0	dinitrobenzene	neurotoxin
pyridostigmine bromide	[no description available]	medium	3	0	pyridinium salt
4,4'-diaminodiphenylmethane	[no description available]	medium	2	0	aromatic amine	allergen; carcinogenic agent
phenylisothiocyanate	[no description available]	medium	2	0	isothiocyanate	allergen; reagent
2-bromoethylamine	[no description available]	medium	2	0
allyl alcohol	[no description available]	medium	2	0	primary allylic alcohol; propenol	antibacterial agent; fungicide; herbicide; insecticide; plant metabolite
imipramine hydrochloride	[no description available]	medium	2	0	hydrochloride	antidepressant
edrophonium chloride	[no description available]	medium	2	0	chloride salt; quaternary ammonium salt	antidote; diagnostic agent; EC 3.1.1.8 (cholinesterase) inhibitor
di-n-pentyl phthalate	[no description available]	medium	2	0	diester; phthalate ester	plasticiser
cinchophen	[no description available]	medium	6	0	quinolines
phenazopyridine hydrochloride	[no description available]	medium	3	0	hydrochloride	carcinogenic agent; local anaesthetic; non-narcotic analgesic
tetrracaine hydrochloride	[no description available]	medium	2	0	benzoate ester
diphenhydramine hydrochloride	[no description available]	high	3	0	hydrochloride; organoammonium salt	anti-allergic agent; antiemetic; antiparkinson drug; antipruritic drug; H1-receptor antagonist; local anaesthetic; muscarinic antagonist; sedative
tripelennamine hydrochloride	[no description available]	medium	2	0
ethynodiol diacetate	[no description available]	medium	3	0	steroid ester; terminal acetylenic compound	contraceptive drug; estrogen receptor modulator; synthetic oral contraceptive
hydrazine	[no description available]	medium	48	0	azane; hydrazines	EC 4.3.1.10 (serine-sulfate ammonia-lyase) inhibitor
monocrotaline	[no description available]	medium	3	0	pyrrolizidine alkaloid
pseudoephedrine hydrochloride	[no description available]	medium	2	0	hydrochloride	plant metabolite
procarbazine hydrochloride	[no description available]	medium	3	0	hydrochloride	antineoplastic agent
cyproterone acetate	[no description available]	medium	3	0	20-oxo steroid; 3-oxo-Delta(4) steroid; acetate ester; chlorinated steroid; steroid ester	androgen antagonist; geroprotector; progestin
amitriptyline hydrochloride	[no description available]	medium	2	0	organic tricyclic compound
1-naphthylisothiocyanate	[no description available]	medium	5	0	isothiocyanate	insecticide
isoxsuprine hydrochloride	[no description available]	medium	2	0	alkylbenzene
betaine hydrochloride	[no description available]	medium	2	0
3-hydroxyacetanilide	[no description available]	medium	2	0	acetamides; phenols	non-narcotic analgesic
methoxyacetic acid	[no description available]	medium	2	0	ether; monocarboxylic acid	antineoplastic agent; apoptosis inducer; human xenobiotic metabolite; mutagen
cyproheptadine hydrochloride (anhydrous)	[no description available]	medium	2	0	hydrochloride
pregnenolone carbonitrile	[no description available]	medium	4	0	aliphatic nitrile
ibufenac	[no description available]	medium	4	0	monocarboxylic acid	EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; hepatotoxic agent; non-narcotic analgesic; non-steroidal anti-inflammatory drug
2,3,7,8-tetrachlorodibenzodioxine	[no description available]	medium	1	0	polychlorinated dibenzodioxine
clonidine hydrochloride	[no description available]	medium	2	0	dichlorobenzene
ethylene dimethanesulfonate	[no description available]	medium	2	0
mexiletine hydrochloride	[no description available]	medium	2	0	hydrochloride	anti-arrhythmia drug
vidarabine	[no description available]	medium	2	0	beta-D-arabinoside; purine nucleoside	antineoplastic agent; bacterial metabolite; nucleoside antibiotic
metoclopramide hydrochloride	[no description available]	medium	2	0
carbendazim	[no description available]	medium	2	0	benzimidazole fungicide; benzimidazoles; benzimidazolylcarbamate fungicide; carbamate ester	antifungal agrochemical; antinematodal drug; metabolite; microtubule-destabilising agent
ethionine	[no description available]	medium	3	0	S-ethylhomocysteine	antimetabolite; carcinogenic agent
disopyramide phosphate	[no description available]	medium	2	0	organoammonium phosphate
moricizine hydrochloride	[no description available]	medium	2	0	hydrochloride	anti-arrhythmia drug
pirprofen	[no description available]	medium	4	0	pyrroline
serentil	[no description available]	medium	2	0	organosulfonate salt	dopaminergic antagonist; first generation antipsychotic
propafenone hydrochloride	[no description available]	medium	2	0	hydrochloride	anti-arrhythmia drug
bezafibrate	[no description available]	medium	3	0	aromatic ether; monocarboxylic acid amide; monocarboxylic acid; monochlorobenzenes	antilipemic drug; environmental contaminant; geroprotector; xenobiotic
nonachlazine	[no description available]	medium	2	0
permethrin	[no description available]	medium	2	0	cyclopropanecarboxylate ester; cyclopropanes	agrochemical; ectoparasiticide; pyrethroid ester acaricide; pyrethroid ester insecticide; scabicide
flecainide acetate	[no description available]	medium	2	0	acetate salt	anti-arrhythmia drug
nicardipine hydrochloride	[no description available]	medium	2	0	dihydropyridine	geroprotector
indacrinone	[no description available]	medium	2	0
butoconazole nitrate	[no description available]	medium	2	0	aryl sulfide; conazole antifungal drug; imidazole antifungal drug; imidazoles; organic nitrate salt
fialuridine	[no description available]	medium	4	0
mitoxantrone hydrochloride	[no description available]	medium	2	0	hydrochloride	antineoplastic agent
alpidem	[no description available]	medium	5	0	imidazoles
temafloxacin	[no description available]	medium	2	0	amino acid; monocarboxylic acid; N-arylpiperazine; organofluorine compound; quinolone antibiotic; quinolone; secondary amino compound; tertiary amino compound
tasosartan	[no description available]	medium	5	0	biphenyls
saquinavir monomethanesulfonate	[no description available]	medium	2	0	organic molecular entity
allyl formate	[no description available]	medium	2	0
desferrioxamine b mesylate	[no description available]	medium	2	0	methanesulfonate salt	antidote; ferroptosis inhibitor; iron chelator
bupropion hydrochloride	[no description available]	medium	3	0	aromatic ketone
trazodone hydrochloride	[no description available]	medium	3	0	hydrochloride	adrenergic antagonist; antidepressant; H1-receptor antagonist; sedative; serotonin uptake inhibitor
verapamil hydrochloride	[no description available]	medium	3	0
ciprofloxacin hydrochloride anhydrous	[no description available]	medium	2	0	hydrochloride	antibacterial drug; antiinfective agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; topoisomerase IV inhibitor
amantadine hydrochloride	[no description available]	medium	2	0	hydrochloride	antiviral agent; dopamine agonist; NMDA receptor antagonist
dobutamine hydrochloride	[no description available]	medium	2	0	hydrochloride	beta-adrenergic agonist; cardiotonic drug; sympathomimetic agent
sulconazole, mononitrate, (+-)-isomer	[no description available]	medium	2	0	conazole antifungal drug; imidazole antifungal drug; organic nitrate salt
trimethobenzamide monohydrochloride	[no description available]	medium	2	0
amiloride hydrochloride	[no description available]	medium	2	0	hydrate	diuretic; sodium channel blocker
econazole nitrate	[no description available]	medium	2	0
lomefloxacin hydrochloride	[no description available]	medium	2	0	hydrochloride	antimicrobial agent; antitubercular agent; photosensitizing agent
flunoxaprofen	[no description available]	medium	2	0	1,3-benzoxazoles; monocarboxylic acid; organofluorine compound	antirheumatic drug; hepatotoxic agent; non-steroidal anti-inflammatory drug; protein kinase C agonist
tianeptine	[no description available]	medium	8	0	dibenzothiazepine; monocarboxylic acid; organochlorine compound
loperamide hydrochloride	[no description available]	medium	2	0	hydrochloride	anticoronaviral agent; antidiarrhoeal drug; mu-opioid receptor agonist
2-naphthylisothiocyanate	[no description available]	medium	2	0
chloroquine diphosphate	[no description available]	medium	2	0
orphenadrine citrate	[no description available]	medium	2	0	citrate salt	H1-receptor antagonist; muscarinic antagonist; muscle relaxant; NMDA receptor antagonist; parasympatholytic
ketorolac tromethamine	[no description available]	medium	3	0	organoammonium salt	analgesic; cyclooxygenase 1 inhibitor; cyclooxygenase 2 inhibitor
n-(3,5-dichlorophenyl)succinimide	[no description available]	medium	2	0	pyrrolidines
phentolamine mesylate	[no description available]	medium	2	0
oxybutynin hydrochloride	[no description available]	medium	2	0	hydrochloride
1-cyano-2-hydroxy-3-butene	[no description available]	medium	1	0	secondary alcohol
cordium	[no description available]	medium	2	0	hydrate; hydrochloride
nsc-141549	[no description available]	medium	2	0
aflatoxin b1	[no description available]	medium	3	0	aflatoxin; aromatic ether; aromatic ketone	carcinogenic agent; human metabolite
fludrocortisone acetate	[no description available]	medium	2	0	11beta-hydroxy steroid; 17alpha-hydroxy steroid; 20-oxo steroid; 3-oxo-Delta(4) steroid; acetate ester; fluorinated steroid; mineralocorticoid; tertiary alpha-hydroxy ketone
vincristine sulfate	[no description available]	medium	3	0	organic sulfate salt	antineoplastic agent; geroprotector
moxalactam disodium	[no description available]	medium	2	0
mometasone furoate	[no description available]	medium	2	0	11beta-hydroxy steroid; 2-furoate ester; 20-oxo steroid; 3-oxo-Delta(1),Delta(4)-steroid; organochlorine compound; steroid ester	anti-allergic agent; anti-inflammatory drug
nortriptyline hydrochloride	[no description available]	medium	2	0	organic tricyclic compound	geroprotector
erythromycin estolate	[no description available]	medium	3	0	aminoglycoside sulfate salt; erythromycin derivative	enzyme inhibitor
kanamycin sulfate	[no description available]	medium	2	0	aminoglycoside sulfate salt	antibacterial drug; geroprotector
paromomycin sulfate	[no description available]	medium	2	0
chloramphenicol palmitate	[no description available]	medium	2	0	hexadecanoate ester
calcium pantothenate	[no description available]	medium	2	0	polymer
doxorubicin hydrochloride	[no description available]	medium	2	0	anthracycline
maleic acid	[no description available]	medium	3	0	butenedioic acid	algal metabolite; mouse metabolite; plant metabolite
cyanoginosin lr	[no description available]	medium	2	0	microcystin	bacterial metabolite; EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor; environmental contaminant; xenobiotic
drf 2725	[no description available]	medium	2	0
azaserine	[no description available]	medium	3	0	carboxylic ester; diazo compound; L-serine derivative; non-proteinogenic L-alpha-amino acid	antifungal agent; antimetabolite; antimicrobial agent; antineoplastic agent; glutamine antagonist; immunosuppressive agent; metabolite
sodium bicarbonate	[no description available]	medium	8	0	one-carbon compound; organic sodium salt	antacid; food anticaking agent
arsenic trioxide	[no description available]	medium	3	0	arsenic oxide	antineoplastic agent; insecticide
idarubicin hydrochloride	[no description available]	medium	2	0	anthracycline
carbenoxolone sodium	[no description available]	medium	2	0	triterpenoid
thioguanine anhydrous	[no description available]	medium	5	0	2-aminopurines	anticoronaviral agent; antimetabolite; antineoplastic agent
(1R,2S)-tranylcypromine hydrochloride	[no description available]	medium	2	0	hydrochloride
thioacetamide	[no description available]	medium	3	0	thiocarboxamide	hepatotoxic agent
streptozocin	[no description available]	medium	4	0
retinol palmitate	[no description available]	medium	2	0	all-trans-retinyl ester; retinyl palmitate	antioxidant; Escherichia coli metabolite; human xenobiotic metabolite
timolol maleate	[no description available]	medium	2	0	maleate salt	anti-arrhythmia drug; antiglaucoma drug; antihypertensive agent; beta-adrenergic antagonist
brompheniramine maleate	[no description available]	medium	3	0	maleate salt	anti-allergic agent
chlorpheniramine maleate	[no description available]	medium	2	0	organic molecular entity
clemastine fumarate	[no description available]	medium	2	0	fumarate salt	anti-allergic agent; antipruritic drug; H1-receptor antagonist; muscarinic antagonist
methylergonovine maleate	[no description available]	medium	2	0	ergoline alkaloid	geroprotector
estradiol-17 beta-glucuronide	[no description available]	medium	3	0	3-hydroxy steroid; steroid glucosiduronic acid
cis-flupenthixol dihydrochloride	[no description available]	medium	1	0	hydrochloride	geroprotector
phenoxybenzamine hydrochloride	[no description available]	medium	2	0	organic molecular entity
acitretin	[no description available]	medium	5	0	acitretin; alpha,beta-unsaturated monocarboxylic acid; retinoid	keratolytic drug
furazolidone	[no description available]	medium	2	0
octylmethoxycinnamate	[no description available]	medium	2	0	cinnamate ester
benazepril	[no description available]	medium	3	0	benzazepine; dicarboxylic acid monoester; ethyl ester; lactam	EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; prodrug
vinblastine sulfate	[no description available]	medium	2	0
trientine hydrochloride	[no description available]	medium	3	0
dextromethorphan hydrobromide	[no description available]	medium	2	0	hydrate; hydrobromide
fenoterol	[no description available]	medium	2	0	hydrobromide	beta-adrenergic agonist; bronchodilator agent; sympathomimetic agent
enclomiphene citrate	[no description available]	medium	1	0
diphenoxylate hydrochloride	[no description available]	medium	2	0	hydrochloride	antidiarrhoeal drug
ergonovine maleate	[no description available]	medium	2	0	maleate salt	diagnostic agent; oxytocic
dantrolene sodium	[no description available]	medium	2	0
ursodoxicoltaurine	[no description available]	medium	2	0	bile acid taurine conjugate	anti-inflammatory agent; apoptosis inhibitor; bone density conservation agent; cardioprotective agent; human metabolite; neuroprotective agent
molindone hydrochloride	[no description available]	medium	2	0	indoles
baci-im	[no description available]	medium	4	0	homodetic cyclic peptide; polypeptide; zwitterion	antibacterial agent; antimicrobial agent
cytidine diphosphate choline	[no description available]	medium	2	0	nucleotide-(amino alcohol)s; phosphocholines	human metabolite; mouse metabolite; neuroprotective agent; psychotropic drug; Saccharomyces cerevisiae metabolite
clindamycin hydrochloride	[no description available]	medium	2	0	S-glycosyl compound
quinine sulfate	[no description available]	medium	2	0	hydrate
cefotiam hydrochloride	[no description available]	medium	2	0
potassium aminobenzoate	[no description available]	medium	2	0
methicillin sodium	[no description available]	medium	2	0	organic sodium salt
nafcillin sodium	[no description available]	medium	2	0	organic sodium salt
penicillin g sodium	[no description available]	medium	2	0	organic sodium salt
cefamandole nafate	[no description available]	medium	2	0	organic sodium salt	antibacterial drug
cephapirin sodium	[no description available]	medium	2	0	cephalosporin; organic sodium salt	antibacterial drug
sodium cephalothin	[no description available]	medium	2	0	organic sodium salt
dicloxacillin sodium	[no description available]	medium	2	0	hydrate
azlocillin sodium	[no description available]	medium	3	0	organic sodium salt
acenocoumarol	[no description available]	medium	2	0	C-nitro compound; hydroxycoumarin; methyl ketone	anticoagulant; EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor
chlortetracycline hydrochloride	[no description available]	medium	2	0
methacycline monohydrochloride	[no description available]	medium	2	0
minocycline hydrochloride	[no description available]	medium	3	0
demeclocycline hydrochloride	[no description available]	medium	2	0
citrovorum factor	[no description available]	medium	4	0	tetrahydrofolic acid
hypoglycin a	[no description available]	medium	1	0	L-alpha-amino acid
atipamezole	[no description available]	medium	4	0
fipamezole	[no description available]	medium	1	0
phthalic acid	[no description available]	medium	1	0	benzenedicarboxylic acid	human xenobiotic metabolite
benzothiazide	[no description available]	medium	2	0	benzothiadiazine; sulfonamide	antihypertensive agent; diuretic
carprofen	[no description available]	medium	2	0	carbazoles; organochlorine compound	EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-steroidal anti-inflammatory drug; photosensitizing agent
meclofenamic acid	[no description available]	medium	3	0	aminobenzoic acid; organochlorine compound; secondary amino compound	analgesic; anticonvulsant; antineoplastic agent; antipyretic; antirheumatic drug; EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-steroidal anti-inflammatory drug
sulfacetamide	[no description available]	medium	2	0	N-sulfonylcarboxamide; substituted aniline	antibacterial drug; antiinfective agent; antimicrobial agent; EC 2.5.1.15 (dihydropteroate synthase) inhibitor
sulfamerazine	[no description available]	medium	2	0	pyrimidines; sulfonamide antibiotic; sulfonamide	antiinfective agent; drug allergen
sulfamethazine	[no description available]	medium	2	0	pyrimidines; sulfonamide antibiotic; sulfonamide	antibacterial drug; antiinfective agent; antimicrobial agent; carcinogenic agent; drug allergen; EC 2.5.1.15 (dihydropteroate synthase) inhibitor; environmental contaminant; ligand; xenobiotic
thiabendazole	[no description available]	medium	4	0	1,3-thiazoles; benzimidazole fungicide; benzimidazoles	antifungal agrochemical; antinematodal drug
sarafloxacin	[no description available]	medium	1	0	quinolines
orbifloxacin	[no description available]	medium	1	0	quinolines
marbofloxacin	[no description available]	medium	1	0	quinolines
enrofloxacin	[no description available]	medium	2	0	cyclopropanes; N-alkylpiperazine; N-arylpiperazine; organofluorine compound; quinolinemonocarboxylic acid; quinolone	antibacterial agent; antimicrobial agent; antineoplastic agent
danofloxacin	[no description available]	medium	1	0	quinolines
2-amino-5-bromobenzoic acid	[no description available]	medium	1	0
2-chloromandelic acid	[no description available]	medium	1	0
nadolol	[no description available]	medium	4	0	tetralins
neostigmine	[no description available]	medium	8	0	quaternary ammonium ion	antidote to curare poisoning; EC 3.1.1.7 (acetylcholinesterase) inhibitor
zonisamide	[no description available]	medium	4	0	1,2-benzoxazoles; sulfonamide	anticonvulsant; antioxidant; central nervous system drug; protective agent; T-type calcium channel blocker
tubocurarine	[no description available]	high	6	0	bisbenzylisoquinoline alkaloid	drug allergen; muscle relaxant; nicotinic antagonist
antimycin a	[no description available]	medium	2	0	benzamides; formamides; macrodiolide; phenols	antifungal agent; mitochondrial respiratory-chain inhibitor; piscicide
selegiline hydrochloride, (r)-isomer	[no description available]	medium	2	0	hydrochloride; terminal acetylenic compound	antiparkinson drug; dopaminergic agent; EC 1.4.3.4 (monoamine oxidase) inhibitor
lapatinib	[no description available]	medium	7	0	furans; organochlorine compound; organofluorine compound; quinazolines	antineoplastic agent; tyrosine kinase inhibitor
sorafenib	[no description available]	medium	3	0	(trifluoromethyl)benzenes; aromatic ether; monochlorobenzenes; phenylureas; pyridinecarboxamide	angiogenesis inhibitor; anticoronaviral agent; antineoplastic agent; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor; ferroptosis inducer; tyrosine kinase inhibitor
vincaleukoblastine	[no description available]	medium	3	0	acetate ester; indole alkaloid fundamental parent; methyl ester; organic heteropentacyclic compound; organic heterotetracyclic compound; tertiary alcohol; tertiary amino compound; vinca alkaloid	antineoplastic agent; immunosuppressive agent; microtubule-destabilising agent; plant metabolite
wortmannin	[no description available]	medium	3	0	acetate ester; cyclic ketone; delta-lactone; organic heteropentacyclic compound	anticoronaviral agent; antineoplastic agent; autophagy inhibitor; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; geroprotector; Penicillium metabolite; radiosensitizing agent
ranitidine	[no description available]	high	9	0	C-nitro compound; furans; organic sulfide; tertiary amino compound	anti-ulcer drug; drug allergen; environmental contaminant; H2-receptor antagonist; xenobiotic
telenzepine	[no description available]	medium	2	0	benzodiazepine
diquat	[no description available]	medium	1	0	organic cation	defoliant; herbicide
n-pentanoic acid	[no description available]	medium	1	0	short-chain fatty acid; straight-chain saturated fatty acid	plant metabolite
tolrestat	[no description available]	medium	6	0	naphthalenes	EC 1.1.1.21 (aldehyde reductase) inhibitor
cox 189	[no description available]	medium	4	0	amino acid; monocarboxylic acid; organochlorine compound; organofluorine compound; secondary amino compound	cyclooxygenase 2 inhibitor; non-steroidal anti-inflammatory drug
olmesartan	[no description available]	medium	2	0	biphenylyltetrazole	angiotensin receptor antagonist; antihypertensive agent
indinavir sulfate	[no description available]	medium	1	0	azaheterocycle sulfate salt
ximelagatran	[no description available]	medium	3	0	amidoxime; azetidines; carboxamide; ethyl ester; hydroxylamines; secondary amino compound; secondary carboxamide; tertiary carboxamide	anticoagulant; EC 3.4.21.5 (thrombin) inhibitor; prodrug; serine protease inhibitor
ampicillin sodium	[no description available]	medium	1	0	organic sodium salt
2,4-dichlorophenoxyacetic acid	[no description available]	medium	2	0	chlorophenoxyacetic acid; dichlorobenzene	agrochemical; defoliant; EC 1.1.1.25 (shikimate dehydrogenase) inhibitor; environmental contaminant; phenoxy herbicide; synthetic auxin
acephate	[no description available]	medium	1	0	mixed diacylamine; organic thiophosphate; organothiophosphate insecticide; phosphoramide	acaricide; agrochemical; EC 3.1.1.7 (acetylcholinesterase) inhibitor
alachlor	[no description available]	medium	1	0	aromatic amide; monocarboxylic acid amide; organochlorine compound	environmental contaminant; herbicide; xenobiotic
bentazone	[no description available]	medium	1	0	benzothiadiazine	environmental contaminant; herbicide; xenobiotic
dichlobanil	[no description available]	medium	1	0	dichlorobenzene; nitrile	agrochemical; cellulose synthesis inhibitor; environmental contaminant; herbicide; xenobiotic
fenthion	[no description available]	medium	1	0	organic thiophosphate	acaricide; agrochemical; avicide; EC 3.1.1.7 (acetylcholinesterase) inhibitor; EC 3.1.1.8 (cholinesterase) inhibitor; insecticide
fipronil	[no description available]	medium	1	0	(trifluoromethyl)benzenes; dichlorobenzene; nitrile; primary amino compound; pyrazoles; sulfoxide
methomyl	[no description available]	medium	1	0	aliphatic sulfide; carbamate ester	acaricide; agrochemical; EC 3.1.1.7 (acetylcholinesterase) inhibitor; EC 3.1.1.8 (cholinesterase) inhibitor; environmental contaminant; insecticide; nematicide; xenobiotic
trifluralin	[no description available]	medium	1	0	(trifluoromethyl)benzenes; C-nitro compound; substituted aniline	agrochemical; environmental contaminant; herbicide; xenobiotic
bromacil	[no description available]	medium	1	0	organobromine compound; pyrimidone
linuron	[no description available]	medium	1	0	dichlorobenzene; phenylureas	agrochemical; environmental contaminant; herbicide; xenobiotic
phenthoate, (+-)-isomer	[no description available]	medium	1	0	ethyl ester; organic thiophosphate; organothiophosphate insecticide	acaricide; agrochemical; EC 3.1.1.7 (acetylcholinesterase) inhibitor
asulam	[no description available]	medium	1	0	carbamate ester; primary amino compound; substituted aniline; sulfonamide	agrochemical; EC 2.5.1.15 (dihydropteroate synthase) inhibitor; environmental contaminant; herbicide; xenobiotic
cyanazine	[no description available]	medium	1	0	1,3,5-triazinylamino nitrile; chloro-1,3,5-triazine	environmental contaminant; herbicide; xenobiotic
fenitrothion	[no description available]	medium	1	0	C-nitro compound; organic thiophosphate	acaricide; agrochemical; EC 3.1.1.7 (acetylcholinesterase) inhibitor; EC 3.1.1.8 (cholinesterase) inhibitor; insecticide
benfuracarb	[no description available]	medium	1	0	1-benzofurans; carbamate ester; ethyl ester	agrochemical; carbamate insecticide; EC 3.1.1.7 (acetylcholinesterase) inhibitor
ethofenprox	[no description available]	medium	1	0	aromatic ether	pyrethroid ether insecticide
chlorfenapyr	[no description available]	medium	1	0	hemiaminal ether; monochlorobenzenes; nitrile; organochlorine acaricide; organochlorine insecticide; organofluorine acaricide; organofluorine insecticide; pyrroles	proacaricide; proinsecticide
dibutyl phthalate	[no description available]	medium	1	0
dov 216303	[no description available]	medium	1	0
3-(1-methylpyrrolidin-2-yl)pyridine	[no description available]	medium	1	0	N-alkylpyrrolidine; pyridine alkaloid; pyrrolidine alkaloid
5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate	[no description available]	medium	1	0	catechin
6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol	[no description available]	medium	2	0	aporphine alkaloid
berberine	[no description available]	high	3	0	alkaloid antibiotic; berberine alkaloid; botanical anti-fungal agent; organic heteropentacyclic compound	antilipemic drug; antineoplastic agent; antioxidant; EC 1.1.1.141 [15-hydroxyprostaglandin dehydrogenase (NAD(+))] inhibitor; EC 1.1.1.21 (aldehyde reductase) inhibitor; EC 1.13.11.52 (indoleamine 2,3-dioxygenase) inhibitor; EC 1.21.3.3 (reticuline oxidase) inhibitor; EC 2.1.1.116 [3'-hydroxy-N-methyl-(S)-coclaurine 4'-O-methyltransferase] inhibitor; EC 2.1.1.122 [(S)-tetrahydroprotoberberine N-methyltransferase] inhibitor; EC 2.7.11.10 (IkappaB kinase) inhibitor; EC 3.1.1.4 (phospholipase A2) inhibitor; EC 3.1.1.7 (acetylcholinesterase) inhibitor; EC 3.1.1.8 (cholinesterase) inhibitor; EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor; EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; geroprotector; hypoglycemic agent; metabolite; potassium channel blocker
bisindolylmaleimide i	[no description available]	medium	2	0
clofilium	[no description available]	medium	1	0	benzenes; organic amino compound
cocaine	[no description available]	medium	1	0
dilacor xr	[no description available]	medium	2	0	acetate ester; aromatic ether; benzothiazepine; lactam; tertiary amino compound
ifenprodil	[no description available]	medium	3	0	piperidines
pilsicainide	[no description available]	medium	2	0	organic heterobicyclic compound; secondary carboxamide	anti-arrhythmia drug; sodium channel blocker
chlorobutanol	[no description available]	medium	1	0	tertiary alcohol
edifenphos	[no description available]	medium	1	0	organic thiophosphate	antifungal agrochemical; EC 3.1.1.7 (acetylcholinesterase) inhibitor; neurotoxin; phospholipid biosynthesis inhibitor
bicifadine	[no description available]	medium	2	0
budipine	[no description available]	medium	1	0	diarylmethane
levobupivacaine	[no description available]	medium	1	0	1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide	adrenergic antagonist; amphiphile; EC 3.1.1.8 (cholinesterase) inhibitor; EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor; local anaesthetic
ecgonine methyl ester	[no description available]	medium	1	0	methyl ester; tertiary amino compound; tropane alkaloid	analgesic; central nervous system depressant; metabolite; mouse metabolite; opioid analgesic; peripheral nervous system drug
mosapride	[no description available]	medium	1	0	aromatic ether; benzamides; monochlorobenzenes; monofluorobenzenes; morpholines; secondary carboxamide; substituted aniline; tertiary amino compound
ly 97241	[no description available]	medium	1	0
emd 60263	[no description available]	medium	1	0
dronedarone	[no description available]	medium	2	0	1-benzofurans; aromatic ether; aromatic ketone; sulfonamide; tertiary amino compound	anti-arrhythmia drug; environmental contaminant; xenobiotic
artemisin	[no description available]	medium	1	0
zuclomiphene	[no description available]	medium	1	0	stilbenoid
glyceryl nonivamide	[no description available]	medium	1	0
lumefantrine	[no description available]	medium	1	0	fluorenes; monochlorobenzenes; secondary alcohol; tertiary amine	antimalarial
ave 0118	[no description available]	medium	1	0
n-(4-tert-butylphenyl)-4-(3-chloropyridin-2-yl)tetrahydropyrazine-1(2h)-carboxamide	[no description available]	medium	1	0	piperazines; pyridines
cj 033466	[no description available]	medium	1	0
tedisamil	[no description available]	medium	1	0
alminoprofen	[no description available]	medium	1	0	amino acid; monocarboxylic acid; secondary amino compound; substituted aniline	antipyretic; antirheumatic drug; cyclooxygenase 2 inhibitor; EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor; EC 3.1.1.4 (phospholipase A2) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug
amfenac	[no description available]	medium	1	0	amino acid; benzophenones; oxo monocarboxylic acid; primary amino compound; substituted aniline	antipyretic; cyclooxygenase 1 inhibitor; cyclooxygenase 2 inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug
loxoprofen	[no description available]	medium	1	0	cyclopentanones; monocarboxylic acid	antipyretic; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug; prodrug
propantheline	[no description available]	medium	4	0	xanthenes
cn 100	[no description available]	medium	1	0	organic molecular entity
befloxatone	[no description available]	medium	1	0
ibuproxam	[no description available]	medium	1	0	hydroxamic acid	iron chelator; non-narcotic analgesic; non-steroidal anti-inflammatory drug
fluparoxan	[no description available]	medium	1	0
glycylsarcosine	[no description available]	medium	1	0	dipeptide zwitterion; dipeptide
indobufen	[no description available]	medium	1	0	isoindoles
arginine vasopressin	[no description available]	medium	6	0	vasopressin	cardiovascular drug; hematologic agent; mitogen
olopatadine	[no description available]	medium	1	0
sr141716	[no description available]	medium	6	0	amidopiperidine; carbohydrazide; dichlorobenzene; monochlorobenzenes; pyrazoles	anti-obesity agent; appetite depressant; CB1 receptor antagonist
ethanolamine	[no description available]	medium	1	0	ethanolamines; primary alcohol; primary amine	Escherichia coli metabolite; human metabolite; mouse metabolite
altretamine	[no description available]	medium	3	0	triamino-1,3,5-triazine
amifostine anhydrous	[no description available]	medium	2	0	diamine; organic thiophosphate	antioxidant; prodrug; radiation protective agent
bendazac	[no description available]	medium	2	0	indazoles; monocarboxylic acid	non-steroidal anti-inflammatory drug; radical scavenger
bethanechol	[no description available]	medium	3	0	carbamate ester; quaternary ammonium ion	muscarinic agonist
chlormezanone	[no description available]	medium	2	0	1,3-thiazine; lactam; monochlorobenzenes; sulfone	antipsychotic agent; anxiolytic drug; muscle relaxant
etidronate	[no description available]	medium	3	0	1,1-bis(phosphonic acid)	antineoplastic agent; bone density conservation agent; chelator
nialamide	[no description available]	medium	68	0	organonitrogen compound; organooxygen compound
nialamide	[no description available]	medium	68	1	organonitrogen compound; organooxygen compound
penicillamine	[no description available]	high	5	0	non-proteinogenic alpha-amino acid; penicillamine	antirheumatic drug; chelator; copper chelator; drug allergen
mepazine	[no description available]	medium	2	0	phenothiazines
mebanazine	[no description available]	medium	3	0	benzenes
benziodarone	[no description available]	medium	3	0	aromatic ketone
benzonatate	[no description available]	medium	3	0	benzoate ester; secondary amino compound; substituted aniline	anaesthetic; antitussive
dihydroergotamine	[no description available]	medium	3	0	ergot alkaloid; semisynthetic derivative	dopamine agonist; non-narcotic analgesic; serotonergic agonist; sympatholytic agent; vasoconstrictor agent
sulfanilylurea	[no description available]	medium	2	0	benzenes; sulfonamide
isosorbide	[no description available]	medium	1	0	organic molecular entity
fenclozic acid	[no description available]	medium	3	0
laxagetten 4,4'-diacetoxydiphenylpyridylemethane	[no description available]	medium	2	0
alclofenac	[no description available]	medium	2	0	aromatic ether; monocarboxylic acid; monochlorobenzenes	drug allergen; non-narcotic analgesic; non-steroidal anti-inflammatory drug
oxyphenisatin	[no description available]	medium	2	0	indoles
clometacin	[no description available]	medium	2	0	N-acylindole
exifone	[no description available]	medium	2	0	benzophenones
oseltamivir	[no description available]	medium	3	0	acetamides; amino acid ester; cyclohexenecarboxylate ester; primary amino compound	antiviral drug; EC 3.2.1.18 (exo-alpha-sialidase) inhibitor; environmental contaminant; prodrug; xenobiotic
tilbroquinol	[no description available]	medium	2	0	organohalogen compound; quinolines
ebrotidine	[no description available]	medium	2	0	sulfonamide
isaxonine	[no description available]	medium	2	0	aminopyrimidine
fenoxypropazine	[no description available]	medium	2	0	aromatic ether
nitrefazole	[no description available]	medium	2	0	imidazoles
pralnacasan	[no description available]	medium	2	0
paromomycin	[no description available]	medium	3	0	amino cyclitol glycoside; aminoglycoside antibiotic	anthelminthic drug; antibacterial drug; antiparasitic agent; antiprotozoal drug
fiduxosin	[no description available]	medium	2	0
deferasirox	[no description available]	medium	3	0	benzoic acids; monocarboxylic acid; phenols; triazoles	iron chelator
benzarone	[no description available]	medium	3	0	1-benzofurans
metyrosine	[no description available]	medium	2	0	L-tyrosine derivative; non-proteinogenic L-alpha-amino acid	antihypertensive agent; EC 1.14.16.2 (tyrosine 3-monooxygenase) inhibitor
aplaviroc	[no description available]	medium	2	0
orlistat	[no description available]	medium	4	0	beta-lactone; carboxylic ester; formamides; L-leucine derivative	anti-obesity agent; bacterial metabolite; EC 2.3.1.85 (fatty acid synthase) inhibitor; EC 3.1.1.3 (triacylglycerol lipase) inhibitor
alatrofloxacin	[no description available]	medium	1	0
oxymetholone	[no description available]	medium	3	0
benzphetamine	[no description available]	high	3	0	amphetamines; tertiary amine	adrenergic uptake inhibitor; appetite depressant; dopamine uptake inhibitor; sympathomimetic agent
su 11248	[no description available]	medium	4	0	monocarboxylic acid amide; pyrroles	angiogenesis inhibitor; antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; immunomodulator; neuroprotective agent; vascular endothelial growth factor receptor antagonist
pafuramidine	[no description available]	medium	2	0
lu 208075	[no description available]	medium	3	0	diarylmethane
bibx 1382bs	[no description available]	medium	2	0	substituted aniline
chlorhexidine	[no description available]	medium	1	0	biguanides; monochlorobenzenes	antibacterial agent; antiinfective agent
pazopanib	[no description available]	medium	4	0	aminopyrimidine; indazoles; sulfonamide	angiogenesis modulating agent; antineoplastic agent; tyrosine kinase inhibitor; vascular endothelial growth factor receptor antagonist
amg531	[no description available]	medium	1	0
congo red	[no description available]	medium	3	0	bis(azo) compound
chelerythrine	[no description available]	medium	1	0	benzophenanthridine alkaloid; organic cation	antibacterial agent; antineoplastic agent; EC 2.7.11.13 (protein kinase C) inhibitor
sanguinarine	[no description available]	medium	1	0	alkaloid antibiotic; benzophenanthridine alkaloid; botanical anti-fungal agent
glycocholic acid	[no description available]	medium	1	0	bile acid glycine conjugate	human metabolite
glycochenodeoxycholic acid	[no description available]	medium	1	0	bile acid glycine conjugate	human metabolite
1-methylpyridinium	[no description available]	medium	1	0	methylpyridines
ranolazine	[no description available]	medium	3	0	aromatic amide; monocarboxylic acid amide; monomethoxybenzene; N-alkylpiperazine; secondary alcohol
atorvastatin	[no description available]	medium	6	0	aromatic amide; dihydroxy monocarboxylic acid; monofluorobenzenes; pyrroles; statin (synthetic)	environmental contaminant; xenobiotic
emtricitabine	[no description available]	medium	3	0	monothioacetal; nucleoside analogue; organofluorine compound; pyrimidone	antiviral drug; HIV-1 reverse transcriptase inhibitor
ubenimex	[no description available]	medium	2	0
olmesartan medoxomil	[no description available]	medium	3	0	biphenyls
atazanavir	[no description available]	medium	2	0	carbohydrazide	antiviral drug; HIV protease inhibitor
ezetimibe	[no description available]	medium	3	0	azetidines; beta-lactam; organofluorine compound	anticholesteremic drug; antilipemic drug; antimetabolite
varenicline	[no description available]	medium	2	0
taurochenodeoxycholic acid	[no description available]	medium	2	0	bile acid taurine conjugate	human metabolite; mouse metabolite
nootkatone	[no description available]	medium	1	0	carbobicyclic compound; enone; sesquiterpenoid	fragrance; insect repellent; plant metabolite
sodium taurodeoxycholate	[no description available]	medium	1	0	bile acid taurine conjugate	human metabolite
glycylproline	[no description available]	medium	1	0	dipeptide zwitterion; dipeptide	metabolite
glycodeoxycholic acid	[no description available]	medium	1	0	bile acid glycine conjugate	human metabolite
coumestrol	[no description available]	medium	1	0	coumestans; delta-lactone; polyphenol	anti-inflammatory agent; antioxidant; plant metabolite
daidzein	[no description available]	medium	2	0	7-hydroxyisoflavones	antineoplastic agent; EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor; EC 3.2.1.20 (alpha-glucosidase) inhibitor; phytoestrogen; plant metabolite
pitavastatin	[no description available]	medium	2	0	cyclopropanes; dihydroxy monocarboxylic acid; monofluorobenzenes; quinolines; statin (synthetic)	antioxidant
rifamycin sv	[no description available]	medium	1	0	acetate ester; cyclic ketal; lactam; macrocycle; organic heterotetracyclic compound; polyphenol; rifamycins	antimicrobial agent; antitubercular agent; bacterial metabolite
sincalide	[no description available]	medium	3	0	oligopeptide
heptaminol	[no description available]	medium	1	0	tertiary alcohol
dibenzepin	[no description available]	medium	3	0	dibenzodiazepine
paeonol	[no description available]	medium	1	0	methoxybenzenes; phenols	metabolite
pinaverium	[no description available]	medium	1	0	monoterpenoid
iganidipine	[no description available]	medium	1	0
sr 33557	[no description available]	medium	4	0
mepirodipine	[no description available]	medium	1	0	dihydropyridine
arachidonic acid	[no description available]	medium	3	0	icosa-5,8,11,14-tetraenoic acid; long-chain fatty acid; omega-6 fatty acid	Daphnia galeata metabolite; EC 3.1.1.1 (carboxylesterase) inhibitor; human metabolite; mouse metabolite
cilnidipine	[no description available]	medium	2	0	2-methoxyethyl ester; C-nitro compound; dihydropyridine	antihypertensive agent; calcium channel blocker; cardiovascular drug
acetarsol	[no description available]	medium	1	0	acetamides; anilide
ethacridine	[no description available]	medium	1	0	acridines
4-(acetylamino)benzeneacetic acid	[no description available]	medium	1	0	acetamides; anilide
adiphenine	[no description available]	medium	1	0	diarylmethane
aklomide	[no description available]	medium	1	0	carbonyl compound; organohalogen compound
amodiaquine	[no description available]	high	4	0	aminoquinoline; organochlorine compound; phenols; secondary amino compound; tertiary amino compound	anticoronaviral agent; antimalarial; drug allergen; EC 2.1.1.8 (histamine N-methyltransferase) inhibitor; non-steroidal anti-inflammatory drug; prodrug
amprolium	[no description available]	medium	2	0	pyridinium ion	coccidiostat
seratrodast	[no description available]	medium	1	0	organic molecular entity
carbamylcholine	[no description available]	medium	1	0
chloroxylenol	[no description available]	medium	1	0	monochlorobenzenes; phenols	antiseptic drug; disinfectant; molluscicide
aricine	[no description available]	medium	1	0	cinchona alkaloid
cloxyquin	[no description available]	medium	1	0	organochlorine compound; quinolines
dibenzothiophene	[no description available]	medium	1	0	dibenzothiophenes; mancude organic heterotricyclic parent	keratolytic drug
dimethadione	[no description available]	medium	1	0	oxazolidinone
dyclonine	[no description available]	medium	2	0	aromatic ketone; piperidines	topical anaesthetic
econazole	[no description available]	medium	1	0	dichlorobenzene; ether; imidazoles; monochlorobenzenes
ethotoin	[no description available]	medium	2	0	imidazolidine-2,4-dione	anticonvulsant
fenoldopam	[no description available]	medium	3	0	benzazepine	alpha-adrenergic agonist; antihypertensive agent; dopamine agonist; dopaminergic antagonist; vasodilator agent
guaifenesin	[no description available]	medium	2	0	methoxybenzenes
hexoprenaline	[no description available]	medium	1	0
hexamethylene bisacetamide	[no description available]	medium	1	0	acetamides
iodoquinol	[no description available]	medium	1	0	monohydroxyquinoline; organoiodine compound	antiamoebic agent; antibacterial agent; antiprotozoal drug; antiseptic drug
isoetharine	[no description available]	medium	1	0	catecholamine
ly 171883	[no description available]	medium	1	0	acetophenones; aromatic ether; phenols; tetrazoles	anti-asthmatic drug; leukotriene antagonist
mephenesin	[no description available]	medium	3	0	aromatic ether; glycerol ether
mitotane	[no description available]	medium	2	0	diarylmethane
nafronyl	[no description available]	medium	1	0	naphthalenes
naftopidil	[no description available]	medium	1	0	piperazines
nitromide	[no description available]	medium	1	0
6,7-dimethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-isobenzofuran-1-one	[no description available]	medium	1	0	isoquinolines
nylidrin	[no description available]	medium	1	0	alkylbenzene
1,3a,8-Trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl methylcarbamate	[no description available]	medium	1	0	pyrroloindole
piracetam	[no description available]	medium	4	0	organonitrogen compound; organooxygen compound
duodote	[no description available]	medium	2	0	pyridinium ion	antidote to organophosphate poisoning; antidote to sarin poisoning; cholinergic drug; cholinesterase reactivator
roxarsone	[no description available]	medium	1	0	2-nitrophenols; organoarsonic acid	agrochemical; animal growth promotant; antibacterial drug; coccidiostat
succinylsulfathiazole	[no description available]	medium	1	0	1,3-thiazoles
tetrahydroxy-1,4-quinone	[no description available]	medium	1	0	hydroxybenzoquinone	keratolytic drug
2-thiosalicylic acid	[no description available]	medium	1	0	sulfanylbenzoic acid	antipyretic; non-narcotic analgesic
tolazoline	[no description available]	medium	1	0	imidazoles	alpha-adrenergic antagonist; antihypertensive agent; vasodilator agent
trioxsalen	[no description available]	medium	1	0	psoralens	dermatologic drug; photosensitizing agent
tropicamide	[no description available]	medium	1	0	acetamides
tulobuterol	[no description available]	medium	1	0	organochlorine compound
urethane	[no description available]	medium	3	0	carbamate ester	fungal metabolite; mutagen
piperonyl butoxide	[no description available]	medium	2	0	benzodioxoles	pesticide synergist
metaraminol	[no description available]	medium	50	0	phenylethanolamines	alpha-adrenergic agonist; sympathomimetic agent; vasoconstrictor agent
pentylenetetrazole	[no description available]	medium	12	0	organic heterobicyclic compound; organonitrogen heterocyclic compound
ethopabate	[no description available]	medium	1	0	amidobenzoic acid
acepromazine	[no description available]	medium	2	0	aromatic ketone; methyl ketone; phenothiazines; tertiary amino compound	phenothiazine antipsychotic drug
methoxamine	[no description available]	medium	29	0	amphetamines	alpha-adrenergic agonist; antihypotensive agent
methoxamine	[no description available]	medium	29	4	amphetamines	alpha-adrenergic agonist; antihypotensive agent
zoxazolamine	[no description available]	medium	4	0	benzoxazole
berlition	[no description available]	medium	1	0	dithiolanes; heterocyclic fatty acid; lipoic acid; thia fatty acid	cofactor; nutraceutical; prosthetic group
trifluridine	[no description available]	medium	1	0	nucleoside analogue; organofluorine compound; pyrimidine 2'-deoxyribonucleoside	antimetabolite; antineoplastic agent; antiviral drug; EC 2.1.1.45 (thymidylate synthase) inhibitor
sulfachlorpyridazine	[no description available]	medium	1	0	organochlorine compound; pyridazines; sulfonamide	antibacterial drug; drug allergen; EC 2.5.1.15 (dihydropteroate synthase) inhibitor
phensuximide	[no description available]	medium	1	0	pyrrolidines
synephrine	[no description available]	medium	2	0	ethanolamines; phenethylamine alkaloid; phenols	alpha-adrenergic agonist; plant metabolite
chloroprocaine	[no description available]	medium	2	0	benzoate ester; monochlorobenzenes	central nervous system depressant; local anaesthetic; peripheral nervous system drug
fluorometholone	[no description available]	medium	2	0	11beta-hydroxy steroid; 17alpha-hydroxy steroid; 20-oxo steroid; 3-oxo-Delta(1),Delta(4)-steroid; fluorinated steroid; glucocorticoid; tertiary alpha-hydroxy ketone	anti-inflammatory drug
dimenhydrinate	[no description available]	medium	3	0	diarylmethane
4-(benzoylamino)-2-hydroxybenzoic acid	[no description available]	medium	1	0	benzamides
docosanol	[no description available]	medium	1	0	docosanol; long-chain primary fatty alcohol	antiviral drug; plant metabolite
tetramethylpyrazine	[no description available]	medium	1	0	alkaloid; pyrazines	antineoplastic agent; apoptosis inhibitor; bacterial metabolite; neuroprotective agent; platelet aggregation inhibitor; vasodilator agent
flurandrenolone	[no description available]	medium	1	0	21-hydroxy steroid
flumethasone	[no description available]	medium	1	0	11beta-hydroxy steroid; 17alpha-hydroxy steroid; 20-oxo steroid; 21-hydroxy steroid; 3-oxo-Delta(1),Delta(4)-steroid; fluorinated steroid; glucocorticoid; primary alpha-hydroxy ketone; tertiary alpha-hydroxy ketone	anti-inflammatory drug
tranylcypromine	[no description available]	medium	65	0	2-phenylcyclopropan-1-amine
tranylcypromine	[no description available]	medium	65	6	2-phenylcyclopropan-1-amine
(1S,2R)-tranylcypromine	[no description available]	medium	1	0	2-phenylcyclopropan-1-amine
parbendazole	[no description available]	medium	1	0	benzimidazoles; carbamate ester
capobenic acid	[no description available]	medium	1	0	benzamides
diftalone	[no description available]	medium	1	0
carbimazole	[no description available]	medium	1	0	1,3-dihydroimidazole-2-thiones; carbamate ester	antithyroid drug; prodrug
rose bengal b disodium salt	[no description available]	medium	1	0
carbidopa	[no description available]	medium	4	0	catechols; hydrazines; monocarboxylic acid	antiparkinson drug; dopaminergic agent; EC 4.1.1.28 (aromatic-L-amino-acid decarboxylase) inhibitor
indalpine	[no description available]	medium	4	0	indoles
lidamidine	[no description available]	medium	1	0	ureas
talniflumate	[no description available]	medium	2	0	benzofurans
nedocromil	[no description available]	medium	1	0	dicarboxylic acid; organic heterotricyclic compound	anti-allergic agent; anti-asthmatic drug; non-steroidal anti-inflammatory drug
dazoxiben	[no description available]	medium	1	0
dopexamine	[no description available]	medium	3	0	catecholamine
lonapalene	[no description available]	medium	1	0	naphthalenes; organochlorine compound
remacemide	[no description available]	medium	1	0	stilbenoid
paroxetine hydrochloride	[no description available]	medium	2	0	hydrochloride	antidepressant; anxiolytic drug; hepatotoxic agent; P450 inhibitor; serotonin uptake inhibitor
proxicromil	[no description available]	medium	1	0
torbafylline	[no description available]	medium	1	0
mepindolol	[no description available]	medium	1	0	indoles
fpl 52791	[no description available]	medium	1	0
levcromakalim	[no description available]	medium	1	0	1-benzopyran
hexylcaine hydrochloride	[no description available]	medium	1	0
fpl 55712	[no description available]	medium	1	0	aromatic ketone
sivelestat	[no description available]	medium	1	0	N-acylglycine; pivalate ester
fpl-52694	[no description available]	medium	1	0
ramatroban	[no description available]	medium	1	0	organic molecular entity
xaliproden	[no description available]	medium	1	0	(trifluoromethyl)benzenes; naphthalenes; tertiary amino compound; tetrahydropyridine	serotonergic agonist
n-isobutyrylcysteine	[no description available]	medium	1	0
dexpanthenol	[no description available]	medium	2	0	amino alcohol; monocarboxylic acid amide	cholinergic drug; provitamin
quilostigmine	[no description available]	medium	1	0	pyrroloindole
imiloxan	[no description available]	medium	1	0	benzodioxine
aspartame	[no description available]	medium	2	0	carboxylic acid; dipeptide zwitterion; dipeptide; methyl ester	apoptosis inhibitor; EC 3.1.3.1 (alkaline phosphatase) inhibitor; environmental contaminant; micronutrient; nutraceutical; sweetening agent; xenobiotic
tempol	[no description available]	medium	1	0	aminoxyls; hydroxypiperidine	anti-inflammatory agent; antineoplastic agent; apoptosis inducer; catalyst; hepatoprotective agent; nephroprotective agent; neuroprotective agent; radical scavenger
vatalanib	[no description available]	medium	1	0	monochlorobenzenes; phthalazines; pyridines; secondary amino compound	angiogenesis inhibitor; antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; vascular endothelial growth factor receptor antagonist
hyoscyamine	[no description available]	medium	2	0	tropane alkaloid
lactitol	[no description available]	medium	1	0	glycosyl alditol	cathartic; excipient; laxative
fpl 52757	[no description available]	medium	1	0
fpl 59257	[no description available]	medium	1	0
zeneca zd 6169	[no description available]	medium	1	0
sibenadet	[no description available]	medium	1	0
latrepirdine	[no description available]	medium	1	0	methylpyridines; pyridoindole	geroprotector
ramelteon	[no description available]	medium	3	0	indanes
salicin	[no description available]	medium	1	0	aromatic primary alcohol; aryl beta-D-glucoside; benzyl alcohols	antipyretic; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; metabolite; non-narcotic analgesic; non-steroidal anti-inflammatory drug; prodrug
(S)-bicalutamide	[no description available]	medium	1	0	N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide
halcinonide	[no description available]	medium	1	0	organic molecular entity	SMO receptor agonist
metrizamide	[no description available]	medium	1	0	amino sugar
methylthiouracil	[no description available]	medium	1	0	pyrimidone
crotamiton	[no description available]	medium	1	0
scopolamine	[no description available]	medium	1	0	3-hydroxy carboxylic acid
almokalant	[no description available]	medium	1	0
vx-745	[no description available]	medium	1	0	aryl sulfide; dichlorobenzene; difluorobenzene; pyrimidopyridazine	anti-inflammatory drug; apoptosis inducer; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor
deracoxib	[no description available]	medium	1	0	organofluorine compound; pyrazoles; sulfonamide	cyclooxygenase 2 inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug
2-aminohippuric acid	[no description available]	medium	1	0	N-acylglycine
rs-130830	[no description available]	medium	1	0
vitamin k semiquinone radical	[no description available]	medium	2	0
pheniramine maleate	[no description available]	medium	1	0	organic molecular entity
homatropine	[no description available]	medium	1	0	tropane alkaloid
ar c67085mx	[no description available]	medium	1	0
desoximetasone	[no description available]	medium	1	0	11beta-hydroxy steroid; 20-oxo steroid; 21-hydroxy steroid; 3-oxo-Delta(1),Delta(4)-steroid; fluorinated steroid; glucocorticoid; primary alpha-hydroxy ketone	anti-inflammatory drug; antipruritic drug
sb 223412	[no description available]	medium	1	0
tiotropium	[no description available]	medium	1	0
nw 1029	[no description available]	medium	1	0
ici d1542	[no description available]	medium	1	0
gavestinel	[no description available]	medium	1	0
tipredane	[no description available]	medium	1	0	3-hydroxy steroid	androgen
bentiromide	[no description available]	medium	1	0	dipeptide	diagnostic agent; indicator; reagent
gemifloxacin	[no description available]	medium	2	0	1,8-naphthyridine derivative; fluoroquinolone antibiotic; monocarboxylic acid; quinolone antibiotic	antibacterial drug; antimicrobial agent; topoisomerase IV inhibitor
utibapril	[no description available]	medium	1	0
zd 9379	[no description available]	medium	1	0
ly 450139	[no description available]	medium	1	0	peptide
cangrelor	[no description available]	medium	1	0	adenosine 5'-phosphate; aryl sulfide; nucleoside triphosphate analogue; organochlorine compound; organofluorine compound; secondary amino compound	P2Y12 receptor antagonist; platelet aggregation inhibitor
sch 527123	[no description available]	medium	1	0
linaprazan	[no description available]	medium	1	0
lecozotan	[no description available]	medium	1	0
ar c155858	[no description available]	medium	1	0
6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)-4-pyrimidinyl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one	[no description available]	medium	1	0	methoxybenzenes; substituted aniline
azd 7545	[no description available]	medium	1	0	benzamides; monochlorobenzenes; organofluorine compound; secondary carboxamide; sulfone; tertiary alcohol; tertiary carboxamide	EC 2.7.11.2 - [pyruvate dehydrogenase (acetyl-transferring)] kinase inhibitor; hypoglycemic agent
clavulanate potassium	[no description available]	medium	2	0	potassium salt	antibacterial drug; antimicrobial agent; EC 3.5.2.6 (beta-lactamase) inhibitor
cytomel	[no description available]	medium	1	0	organic sodium salt
a 967079	[no description available]	medium	1	0
carbadox	[no description available]	medium	1	0	quinoxaline derivative
fenobam	[no description available]	medium	1	0	ureas
benzydamine	[no description available]	medium	2	0	aromatic ether; indazoles; tertiary amino compound	analgesic; central nervous system stimulant; hallucinogen; local anaesthetic; non-steroidal anti-inflammatory drug
phenyl-n-tert-butylnitrone	[no description available]	medium	1	0
epibatidine	[no description available]	medium	1	0	alkaloid
no 711	[no description available]	medium	1	0	diarylmethane
tetradecanoylphorbol acetate	[no description available]	medium	4	0	acetate ester; diester; phorbol ester; tertiary alpha-hydroxy ketone; tetradecanoate ester	antineoplastic agent; apoptosis inducer; carcinogenic agent; mitogen; plant metabolite; protein kinase C agonist; reactive oxygen species generator
glutamic acid	[no description available]	medium	14	0	glutamic acid; glutamine family amino acid; L-alpha-amino acid; proteinogenic amino acid	Escherichia coli metabolite; ferroptosis inducer; micronutrient; mouse metabolite; neurotransmitter; nutraceutical
alpha,beta-methyleneadenosine 5'-triphosphate	[no description available]	medium	5	0	nucleoside triphosphate analogue
1-hexadecyl-2-acetyl-glycero-3-phosphocholine	[no description available]	medium	1	0	2-acetyl-1-alkyl-sn-glycero-3-phosphocholine	antihypertensive agent; beta-adrenergic antagonist; bronchoconstrictor agent; hematologic agent; vasodilator agent
kallidin, des-arg(10)-	[no description available]	medium	1	0
n(6)-(3-iodobenzyl)-5'-n-methylcarboxamidoadenosine	[no description available]	medium	1	0	adenosines; monocarboxylic acid amide; organoiodine compound	adenosine A3 receptor agonist
alpha-methylhistamine	[no description available]	medium	1	0	aralkylamino compound; imidazoles	H3-receptor agonist
bradykinin	[no description available]	medium	3	0	oligopeptide	human blood serum metabolite; vasodilator agent
bemesetron	[no description available]	medium	2	0
4-diphenylacetoxy-n-methylpiperidine methiodide	[no description available]	medium	1	0	iodide salt; quaternary ammonium salt	cholinergic antagonist; muscarinic antagonist
(3r)-((2,3-dihydro-5-methyl-3-((4-morpholinyl)methyl)pyrrolo-(1,2,3-de)-1,4-benzoxazin-6-yl)(1-naphthalenyl))methanone	[no description available]	medium	1	0	morpholines; naphthyl ketone; organic heterotricyclic compound; synthetic cannabinoid	analgesic; apoptosis inhibitor; neuroprotective agent
enkephalin, ala(2)-mephe(4)-gly(5)-	[no description available]	medium	1	0	peptide
mdl 105519	[no description available]	medium	1	0
endothelins	[no description available]	medium	1	0
7-hydroxychlorpromazine	[no description available]	medium	1	0	phenothiazines
4-hydroxypropranolol	[no description available]	medium	1	0	naphthols
tadalafil	[no description available]	medium	3	0	benzodioxoles; pyrazinopyridoindole	EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor; vasodilator agent
valdecoxib	[no description available]	medium	3	0	isoxazoles; sulfonamide	antipyretic; antirheumatic drug; cyclooxygenase 2 inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug
desloratadine	[no description available]	medium	3	0	benzocycloheptapyridine	anti-allergic agent; cholinergic antagonist; drug metabolite; H1-receptor antagonist
pagoclone	[no description available]	medium	1	0
tibolone	[no description available]	medium	1	0	17beta-hydroxy steroid; terminal acetylenic compound	bone density conservation agent; hormone agonist
indacaterol	[no description available]	medium	1	0	indanes; monohydroxyquinoline; quinolone; secondary alcohol; secondary amino compound	beta-adrenergic agonist; bronchodilator agent
ticagrelor	[no description available]	medium	1	0	aryl sulfide; hydroxyether; organofluorine compound; secondary amino compound; triazolopyrimidines	P2Y12 receptor antagonist; platelet aggregation inhibitor
apixaban	[no description available]	medium	1	0	aromatic ether; lactam; piperidones; pyrazolopyridine	anticoagulant; EC 3.4.21.6 (coagulation factor Xa) inhibitor
n-(3-(4-chlorophenyl)-2-(3-cyanophenyl)-1-methylpropyl)-2-methyl-2-((5-(trifluoromethyl)pyridin-2-yl)oxy)propanamide	[no description available]	medium	1	0	stilbenoid
apremilast	[no description available]	medium	1	0	aromatic ether; N-acetylarylamine; phthalimides; sulfone	non-steroidal anti-inflammatory drug; phosphodiesterase IV inhibitor
incb-018424	[no description available]	medium	1	0	nitrile; pyrazoles; pyrrolopyrimidine	antineoplastic agent; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor
(S)-warfarin	[no description available]	medium	1	0	4-hydroxy-3-(3-oxo-1-phenylbutyl)-1-benzopyran-2-one
amlexanox	[no description available]	medium	1	0	monocarboxylic acid; pyridochromene	anti-allergic agent; anti-ulcer drug; non-steroidal anti-inflammatory drug
anastrozole	[no description available]	medium	2	0	nitrile; triazoles	antineoplastic agent; EC 1.14.14.14 (aromatase) inhibitor
anthralin	[no description available]	medium	1	0	anthracenes	antipsoriatic
bronopol	[no description available]	medium	1	0	nitro compound
cilostazol	[no description available]	medium	2	0	lactam; tetrazoles	anticoagulant; bronchodilator agent; EC 3.1.4.17 (3',5'-cyclic-nucleotide phosphodiesterase) inhibitor; fibrin modulating drug; neuroprotective agent; platelet aggregation inhibitor; vasodilator agent
4-biphenylylacetic acid	[no description available]	medium	1	0	biphenyls; monocarboxylic acid	non-steroidal anti-inflammatory drug
piribedil	[no description available]	medium	4	0	N-arylpiperazine
ono 1078	[no description available]	medium	1	0	chromones
tazarotene	[no description available]	medium	1	0	acetylenic compound; ethyl ester; pyridines; retinoid; thiochromane	keratolytic drug; prodrug; teratogenic agent
nikethamide	[no description available]	medium	1	0	pyridinecarboxamide
thenoyltrifluoroacetone	[no description available]	medium	1	0
undecylenic acid	[no description available]	medium	1	0	undecenoic acid	antifungal drug; plant metabolite
triamcinolone diacetate	[no description available]	medium	1	0	corticosteroid hormone
aminophylline	[no description available]	medium	7	0	mixture	bronchodilator agent; cardiotonic drug
hydroxychloroquine sulfate	[no description available]	medium	1	0
ethambutol hydrochloride	[no description available]	medium	1	0	hydrochloride	antitubercular agent
etidronate disodium	[no description available]	medium	1	0	organic sodium salt	antineoplastic agent; bone density conservation agent; chelator
mafenide acetate	[no description available]	medium	1	0	carboxylic acid
diacerein	[no description available]	medium	1	0	anthraquinone
pancuronium bromide	[no description available]	medium	1	0	bromide salt	cholinergic antagonist; muscle relaxant; nicotinic antagonist
ornidazole	[no description available]	medium	1	0	C-nitro compound; imidazoles; organochlorine compound; secondary alcohol	antiamoebic agent; antibacterial drug; antiinfective agent; antiprotozoal drug; antitrichomonal drug; epitope
oxcarbazepine	[no description available]	high	2	0	cyclic ketone; dibenzoazepine	anticonvulsant; drug allergen
nitazoxanide	[no description available]	medium	2	0	benzamides; carboxylic ester
acarbose	[no description available]	medium	2	0	tetrasaccharide derivative	EC 3.2.1.1 (alpha-amylase) inhibitor; EC 3.2.1.20 (alpha-glucosidase) inhibitor; geroprotector; hypoglycemic agent
atracurium besylate	[no description available]	medium	1	0	organosulfonate salt; quaternary ammonium salt	muscle relaxant; nicotinic antagonist
nicorandil	[no description available]	medium	3	0	nitrate ester; pyridinecarboxamide	potassium channel opener; vasodilator agent
pergolide mesylate	[no description available]	medium	1	0	methanesulfonate salt	antiparkinson drug; dopamine agonist; geroprotector
fenoldopam mesylate	[no description available]	medium	1	0	benzazepine
cefaclor anhydrous	[no description available]	medium	2	0	cephalosporin	antibacterial drug; drug allergen
stepronin	[no description available]	medium	1	0	N-acyl-amino acid
cabergoline	[no description available]	medium	2	0	N-acylurea	antineoplastic agent; antiparkinson drug; dopamine agonist
atomoxetine hydrochloride	[no description available]	high	18	1	hydrochloride	adrenergic uptake inhibitor; antidepressant
atomoxetine hydrochloride	[no description available]	high	18	0	hydrochloride	adrenergic uptake inhibitor; antidepressant
imiquimod	[no description available]	medium	1	0	imidazoquinoline	antineoplastic agent; interferon inducer
adapalene	[no description available]	medium	1	0	adamantanes; monocarboxylic acid; naphthoic acid	dermatologic drug; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor; non-steroidal anti-inflammatory drug
aromasil	[no description available]	medium	2	0	17-oxo steroid; 3-oxo-Delta(1),Delta(4)-steroid	antineoplastic agent; EC 1.14.14.14 (aromatase) inhibitor; environmental contaminant; xenobiotic
gemcitabine hydrochloride	[no description available]	medium	1	0	hydrochloride; organofluorine compound	anticoronaviral agent; antimetabolite; antineoplastic agent; antiviral drug; EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor; immunosuppressive agent; radiosensitizing agent
atorvastatin calcium anhydrous	[no description available]	medium	1	0	organic calcium salt
duloxetine hydrochloride	[no description available]	high	18	3	duloxetine hydrochloride	antidepressant
duloxetine hydrochloride	[no description available]	high	18	0	duloxetine hydrochloride	antidepressant
adefovir dipivoxil	[no description available]	medium	1	0	6-aminopurines; carbonate ester; ether; organic phosphonate	antiviral drug; DNA synthesis inhibitor; HIV-1 reverse transcriptase inhibitor; nephrotoxic agent; prodrug
doxazosin mesylate	[no description available]	medium	1	0	methanesulfonate salt	geroprotector
mevastatin	[no description available]	medium	1	0	2-pyranones; carboxylic ester; hexahydronaphthalenes; polyketide; statin (naturally occurring)	antifungal agent; apoptosis inducer; EC 3.4.24.83 (anthrax lethal factor endopeptidase) inhibitor; fungal metabolite; Penicillium metabolite
bupivacaine hydrochloride	[no description available]	medium	1	0	hydrochloride; racemate	adrenergic antagonist; amphiphile; EC 3.1.1.8 (cholinesterase) inhibitor; EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor; local anaesthetic
plerixafor	[no description available]	medium	2	0	azacycloalkane; azamacrocycle; benzenes; crown amine; secondary amino compound; tertiary amino compound	anti-HIV agent; antineoplastic agent; C-X-C chemokine receptor type 4 antagonist; immunological adjuvant
ticlopidine hydrochloride	[no description available]	medium	1	0	hydrochloride
epirubicin hydrochloride	[no description available]	medium	1	0
pazufloxacin	[no description available]	medium	1	0	quinolines
miconazole nitrate	[no description available]	medium	1	0
artemisinin	[no description available]	medium	1	0	organic peroxide; sesquiterpene lactone	antimalarial; plant metabolite
brinzolamide	[no description available]	medium	1	0	sulfonamide; thienothiazine	antiglaucoma drug; EC 4.2.1.1 (carbonic anhydrase) inhibitor
drospirenone	[no description available]	medium	1	0	3-oxo-Delta(4) steroid; steroid lactone	aldosterone antagonist; contraceptive drug; progestin
hp 873	[no description available]	medium	3	0	1,2-benzoxazoles; aromatic ether; aromatic ketone; methyl ketone; monoamine; organofluorine compound; piperidines; tertiary amino compound	dopaminergic antagonist; second generation antipsychotic; serotonergic antagonist
loxapine succinate	[no description available]	medium	1	0	succinate salt	geroprotector
uroxatral	[no description available]	medium	1	0	hydrochloride
thiocolchicoside	[no description available]	medium	1	0	glycoside
doripenem	[no description available]	medium	2	0	carbapenems
tamiflu	[no description available]	medium	1	0	phosphate salt
bexarotene	[no description available]	medium	2	0	benzoic acids; naphthalenes; retinoid	antineoplastic agent
s20098	[no description available]	medium	2	0	acetamides
flunisolide	[no description available]	medium	1	0	11beta-hydroxy steroid; 20-oxo steroid; 21-hydroxy steroid; 3-oxo-Delta(1),Delta(4)-steroid; cyclic ketal; fluorinated steroid; primary alpha-hydroxy ketone	anti-asthmatic drug; anti-inflammatory drug; immunosuppressive agent
gliquidone	[no description available]	medium	1	0	isoquinolines
moxifloxacin hydrochloride	[no description available]	medium	1	0	hydrochloride	antibacterial drug
fulvestrant	[no description available]	medium	2	0	17beta-hydroxy steroid; 3-hydroxy steroid; organofluorine compound; sulfoxide	antineoplastic agent; estrogen antagonist; estrogen receptor antagonist
mizoribine	[no description available]	medium	1	0	imidazoles	anticoronaviral agent
racecadotril	[no description available]	medium	1	0	N-acyl-amino acid
plavix	[no description available]	medium	1	0	azaheterocycle sulfate salt; organoammonium sulfate salt	anticoagulant; P2Y12 receptor antagonist; platelet aggregation inhibitor
clofarabine	[no description available]	medium	2	0	adenosines; organofluorine compound	antimetabolite; antineoplastic agent
pramipexole	[no description available]	medium	6	0	benzothiazoles; diamine	antidyskinesia agent; antiparkinson drug; dopamine agonist; radical scavenger
abiraterone	[no description available]	medium	1	0	3beta-hydroxy-Delta(5)-steroid; 3beta-sterol; pyridines	antineoplastic agent; EC 1.14.99.9 (steroid 17alpha-monooxygenase) inhibitor
febuxostat	[no description available]	medium	3	0	1,3-thiazolemonocarboxylic acid; aromatic ether; nitrile	EC 1.17.3.2 (xanthine oxidase) inhibitor
lexapro	[no description available]	medium	1	0
docetaxel anhydrous	[no description available]	medium	2	0	secondary alpha-hydroxy ketone; tetracyclic diterpenoid	antimalarial; antineoplastic agent; photosensitizing agent
telbivudine	[no description available]	medium	2	0	pyrimidine 2'-deoxyribonucleoside	antiviral drug; EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor
tbc-11251	[no description available]	medium	2	0	benzodioxoles
tolvaptan	[no description available]	medium	2	0	benzazepine; benzenedicarboxamide	aquaretic; vasopressin receptor antagonist
lenalidomide	[no description available]	medium	2	0	aromatic amine; dicarboximide; isoindoles; piperidones	angiogenesis inhibitor; antineoplastic agent; immunomodulator
lacosamide	[no description available]	medium	2	0	N-acyl-amino acid
pentostatin	[no description available]	medium	2	0	coformycins	antimetabolite; antineoplastic agent; Aspergillus metabolite; bacterial metabolite; EC 3.5.4.4 (adenosine deaminase) inhibitor
perindopril erbumine	[no description available]	medium	1	0	addition compound	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor
rocuronium bromide	[no description available]	medium	1	0	organic bromide salt; quaternary ammonium salt	muscle relaxant; neuromuscular agent
pemirolast potassium salt	[no description available]	medium	1	0
eplerenone	[no description available]	medium	2	0	3-oxo-Delta(4) steroid; epoxy steroid; gamma-lactone; methyl ester; organic heteropentacyclic compound; oxaspiro compound; steroid acid ester	aldosterone antagonist; antihypertensive agent
ao 128	[no description available]	medium	1	0	organic molecular entity
loteprednol etabonate	[no description available]	medium	1	0	11beta-hydroxy steroid; 3-oxo-Delta(1),Delta(4)-steroid; etabonate ester; organochlorine compound; steroid acid ester; steroid ester	anti-inflammatory drug
mupirocin	[no description available]	medium	1	0	alpha,beta-unsaturated carboxylic ester; epoxide; monocarboxylic acid; oxanes; secondary alcohol; triol	antibacterial drug; bacterial metabolite; protein synthesis inhibitor
valrubicin	[no description available]	medium	1	0	anthracycline; trifluoroacetamide
posaconazole	[no description available]	medium	2	0	aromatic ether; conazole antifungal drug; N-arylpiperazine; organofluorine compound; oxolanes; triazole antifungal drug; triazoles	trypanocidal drug
rubitecan	[no description available]	medium	1	0	C-nitro compound; delta-lactone; pyranoindolizinoquinoline; semisynthetic derivative; tertiary alcohol	antineoplastic agent; EC 5.99.1.2 (DNA topoisomerase) inhibitor; prodrug
trilostane	[no description available]	medium	1	0	17beta-hydroxy steroid; 3-hydroxy steroid; androstanoid; epoxy steroid; nitrile	abortifacient; antineoplastic agent; EC 1.1.1.210 [3beta(or 20alpha)-hydroxysteroid dehydrogenase] inhibitor
leuprolide acetate	[no description available]	medium	1	0	acetate salt	antineoplastic agent; gonadotropin releasing hormone agonist
levosulpiride	[no description available]	medium	1	0	sulpiride	antidepressant; antiemetic; antipsychotic agent; dopaminergic antagonist
eszopiclone	[no description available]	medium	2	0	zopiclone	central nervous system depressant; sedative
epalrestat	[no description available]	medium	2	0	monocarboxylic acid; thiazolidines	EC 1.1.1.21 (aldehyde reductase) inhibitor
latoconazole	[no description available]	medium	1	0	conazole antifungal drug; imidazole antifungal drug
toremifene citrate	[no description available]	medium	1	0	stilbenoid	anticoronaviral agent
azilect	[no description available]	medium	1	0
dexchlorpheniramine maleate	[no description available]	medium	1	0	organic molecular entity
mycophenolate mofetil	[no description available]	medium	2	0	carboxylic ester; ether; gamma-lactone; phenols; tertiary amino compound	anticoronaviral agent; EC 1.1.1.205 (IMP dehydrogenase) inhibitor; immunosuppressive agent; prodrug
travoprost	[no description available]	medium	1	0	(trifluoromethyl)benzenes; isopropyl ester; prostaglandins Falpha	antiglaucoma drug; antihypertensive agent; ophthalmology drug; prodrug; prostaglandin receptor agonist
imipenem	[no description available]	medium	1	0	carbapenems
ketotifen fumarate	[no description available]	medium	1	0	organoammonium salt	anti-asthmatic drug; H1-receptor antagonist
dinoprost tromethamine	[no description available]	medium	1	0	organic molecular entity
rosuvastatin calcium	[no description available]	medium	1	0	N-acyl-15-methylhexadecasphinganine-1-phosphoethanolamine; organic calcium salt	anti-inflammatory agent; cardioprotective agent; CETP inhibitor
terbinafine hydrochloride	[no description available]	medium	1	0	allylamine antifungal drug; hydrochloride	EC 1.14.13.132 (squalene monooxygenase) inhibitor; P450 inhibitor
demycarosylturimycin h	[no description available]	medium	1	0
acipimox	[no description available]	medium	1	0	pyrazinecarboxylic acid
atosiban	[no description available]	medium	1	0	oligopeptide
bimatoprost	[no description available]	medium	1	0	monocarboxylic acid amide	antiglaucoma drug; antihypertensive agent
latanoprost	[no description available]	medium	1	0	isopropyl ester; prostaglandins Falpha; triol	antiglaucoma drug; antihypertensive agent; EC 4.2.1.1 (carbonic anhydrase) inhibitor; prodrug
molsidomine	[no description available]	medium	1	0	ethyl ester; morpholines; oxadiazole; zwitterion	antioxidant; apoptosis inhibitor; cardioprotective agent; nitric oxide donor; vasodilator agent
ramipril	[no description available]	medium	3	0	azabicycloalkane; cyclopentapyrrole; dicarboxylic acid monoester; dipeptide; ethyl ester	bradykinin receptor B2 agonist; cardioprotective agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; matrix metalloproteinase inhibitor; prodrug
enalapril maleate	[no description available]	medium	1	0	maleate salt	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; prodrug
pregabalin	[no description available]	medium	6	0	gamma-amino acid	anticonvulsant; calcium channel blocker
alvimopan anhydrous	[no description available]	medium	2	0	peptide
tenofovir disoproxil fumarate	[no description available]	medium	1	0	fumarate salt	antiviral drug; HIV-1 reverse transcriptase inhibitor; prodrug
dexbrompheniramine maleate	[no description available]	medium	1	0	brompheniramine maleate	anti-allergic agent; H1-receptor antagonist
rifaximin	[no description available]	medium	2	0	acetate ester; cyclic ketal; lactam; macrocycle; organic heterohexacyclic compound; rifamycins; semisynthetic derivative	antimicrobial agent; gastrointestinal drug; orphan drug
everolimus	[no description available]	medium	2	0	cyclic acetal; cyclic ketone; ether; macrolide lactam; primary alcohol; secondary alcohol	anticoronaviral agent; antineoplastic agent; geroprotector; immunosuppressive agent; mTOR inhibitor
cefpodoxime proxetil	[no description available]	medium	1	0	carboxylic acid; carboxylic ester; cephalosporin	antibacterial drug; prodrug
fluphenazine	[no description available]	medium	1	0
cefdinir	[no description available]	medium	3	0	cephalosporin; ketoxime	antibacterial drug
bisoprolol, fumarate (1:1) salt	[no description available]	medium	1	0
etoposide phosphate	[no description available]	medium	1	0	furonaphthodioxole
ciclesonide	[no description available]	medium	1	0	organic molecular entity
dutasteride	[no description available]	medium	2	0	(trifluoromethyl)benzenes; aza-steroid; delta-lactam	antihyperplasia drug; EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor
tekturna	[no description available]	medium	1	0	fumarate salt	antihypertensive agent
vildagliptin	[no description available]	medium	1	0	amino acid amide
sgd 301-76	[no description available]	medium	1	0	conazole antifungal drug; imidazole antifungal drug; organic nitrate salt	antiinfective agent
fluvoxamine maleate	[no description available]	medium	1	0	(trifluoromethyl)benzenes
thioacetazone	[no description available]	medium	1	0
dexlansoprazole	[no description available]	medium	2	0	benzimidazoles; sulfoxide
gemifloxacin mesylate	[no description available]	medium	1	0	methanesulfonate salt	antimicrobial agent; topoisomerase IV inhibitor
rivaroxaban	[no description available]	medium	1	0	aromatic amide; lactam; monocarboxylic acid amide; morpholines; organochlorine compound; oxazolidinone; thiophenes	anticoagulant; EC 3.4.21.6 (coagulation factor Xa) inhibitor
hki 272	[no description available]	medium	1	0	nitrile; quinolines	antineoplastic agent; tyrosine kinase inhibitor
tofacitinib	[no description available]	medium	1	0	N-acylpiperidine; nitrile; pyrrolopyrimidine; tertiary amino compound	antirheumatic drug; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor
amg 009	[no description available]	medium	1	0
cefotaxime sodium	[no description available]	medium	1	0	organic sodium salt
losartan potassium	[no description available]	medium	1	0
dactolisib	[no description available]	medium	1	0	imidazoquinoline; nitrile; quinolines; ring assembly; ureas	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; mTOR inhibitor
rabeprazole sodium	[no description available]	medium	1	0	organic sodium salt
bivalirudin	[no description available]	medium	2	0	polypeptide	anticoagulant; EC 3.4.21.5 (thrombin) inhibitor
somatostatin	[no description available]	medium	1	0	heterodetic cyclic peptide; peptide hormone
warfarin sodium	[no description available]	medium	1	0
pravastatin sodium	[no description available]	medium	1	0	organic sodium salt; statin (semi-synthetic)	anticholesteremic drug
alendronate sodium	[no description available]	medium	1	0
sl 80.0750	[no description available]	medium	1	0
piperacillin sodium	[no description available]	medium	1	0	organic sodium salt
oxacillin sodium	[no description available]	medium	1	0	organic sodium salt
cefazolin sodium	[no description available]	medium	1	0	organic sodium salt
entecavir	[no description available]	medium	2	0	2-aminopurines; oxopurine; primary alcohol; secondary alcohol	antiviral drug; EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor
valtrex	[no description available]	medium	1	0	organic molecular entity
raltitrexed	[no description available]	medium	1	0	N-acyl-amino acid
rifapentine	[no description available]	medium	2	0	N-alkylpiperazine; N-iminopiperazine; rifamycins	antitubercular agent; leprostatic drug
sildenafil citrate	[no description available]	medium	3	0	citrate salt	EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor; vasodilator agent
tegaserod maleate	[no description available]	medium	1	0	maleate salt	serotonergic agonist
vanoxerine	[no description available]	medium	1	0	hydrochloride	dopamine uptake inhibitor
m-chlorophenylguanidine	[no description available]	medium	1	0
tv3326	[no description available]	medium	1	0	indanes
beta-alanine	[no description available]	medium	1	0	amino acid zwitterion; beta-amino acid	agonist; fundamental metabolite; human metabolite; inhibitor; neurotransmitter
formic acid	[no description available]	medium	1	0	monocarboxylic acid	antibacterial agent; astringent; metabolite; protic solvent; solvent
dihydroxyphenylalanine	[no description available]	medium	69	0	hydroxyphenylalanine; non-proteinogenic alpha-amino acid; tyrosine derivative	human metabolite
4-aminobenzoic acid	[no description available]	medium	2	0	aminobenzoic acid; aromatic amino-acid zwitterion	allergen; Escherichia coli metabolite; plant metabolite
picolinic acid	[no description available]	medium	1	0	pyridinemonocarboxylic acid	human metabolite; MALDI matrix material
pyridoxamine	[no description available]	medium	1	0	aminoalkylpyridine; hydroxymethylpyridine; monohydroxypyridine; vitamin B6	Escherichia coli metabolite; human metabolite; iron chelator; mouse metabolite; nephroprotective agent; plant metabolite; Saccharomyces cerevisiae metabolite
carbidopa	[no description available]	medium	1	0	benzenes; monocarboxylic acid
celiprolol	[no description available]	medium	1	0	aromatic ketone
cinoxacin	[no description available]	medium	1	0	cinnolines; oxacycle; oxo carboxylic acid	antibacterial drug; antiinfective agent
mephentermine	[no description available]	medium	1	0	amphetamines
methoxyphenamine	[no description available]	medium	2	0	amphetamines	beta-adrenergic agonist; bronchodilator agent
3-Hydroxy-alpha-methyl-DL-tyrosine	[no description available]	medium	1	0	benzenes; monocarboxylic acid
aspartic acid	[no description available]	medium	9	0	aspartate family amino acid; aspartic acid; L-alpha-amino acid; proteinogenic amino acid	Escherichia coli metabolite; mouse metabolite; neurotransmitter
tyrosine	[no description available]	medium	44	0	amino acid zwitterion; erythrose 4-phosphate/phosphoenolpyruvate family amino acid; L-alpha-amino acid; proteinogenic amino acid; tyrosine	EC 1.3.1.43 (arogenate dehydrogenase) inhibitor; fundamental metabolite; micronutrient; nutraceutical
tyrosine	[no description available]	medium	44	1	amino acid zwitterion; erythrose 4-phosphate/phosphoenolpyruvate family amino acid; L-alpha-amino acid; proteinogenic amino acid; tyrosine	EC 1.3.1.43 (arogenate dehydrogenase) inhibitor; fundamental metabolite; micronutrient; nutraceutical
2-naphthoic acid	[no description available]	medium	1	0	naphthoic acid	mouse metabolite; xenobiotic metabolite
mecoprop	[no description available]	medium	1	0	aromatic ether; monocarboxylic acid; monochlorobenzenes
deanol	[no description available]	medium	6	0	ethanolamines; tertiary amine	curing agent; radical scavenger
4-methylmorpholine	[no description available]	medium	1	0
piperidine	[no description available]	medium	1	0	azacycloalkane; piperidines; saturated organic heteromonocyclic parent; secondary amine	base; catalyst; human metabolite; non-polar solvent; plant metabolite; protic solvent; reagent
hexahydroazepine	[no description available]	medium	1	0	azacycloalkane; azepanes; saturated organic heteromonocyclic parent
n-methylpyrrolidine	[no description available]	medium	1	0
triethylamine	[no description available]	medium	1	0	tertiary amine
meglumine	[no description available]	high	2	0	hexosamine; secondary amino compound
aziridine	[no description available]	medium	1	0	azacycloalkane; aziridines; saturated organic heteromonocyclic parent	alkylating agent
trifluoroethylamine	[no description available]	medium	1	0
2-fluoroethylamine	[no description available]	medium	1	0
arecaidine	[no description available]	medium	1	0	citraconoyl group
azetidine	[no description available]	medium	1	0	azacycloalkane; azetidines; saturated organic heteromonocyclic parent
gluconic acid	[no description available]	medium	1	0	gluconic acid	chelator; Penicillium metabolite
aminopenicillanic acid	[no description available]	medium	1	0	amino acid zwitterion; penicillanic acids	allergen
glycyl-glycyl-glycine	[no description available]	medium	1	0	tripeptide zwitterion; tripeptide
n,n-dimethylethylamine	[no description available]	medium	1	0
diethylmethylamine	[no description available]	medium	1	0
glycine ethyl ester	[no description available]	medium	1	0
n-methylpiperidine	[no description available]	medium	1	0
tempidon	[no description available]	medium	1	0	piperidones
clopyralid	[no description available]	medium	1	0	organochlorine pesticide; pyridines	herbicide
dimethylaminopropionitrile	[no description available]	medium	1	0
5-phenylvaleric acid	[no description available]	medium	1	0	benzenes; monocarboxylic acid
cyclacillin	[no description available]	medium	1	0	penicillin	antibacterial drug
pyrrolidine	[no description available]	medium	1	0	azacycloalkane; pyrrolidines; saturated organic heteromonocyclic parent
metipranolol	[no description available]	medium	1	0	acetate ester; aromatic ether; propanolamine; secondary amino compound	anti-arrhythmia drug; antiglaucoma drug; antihypertensive agent; beta-adrenergic antagonist
propamocarb	[no description available]	medium	1	0	carbamate ester; carbamate fungicide; tertiary amino compound	antifungal agrochemical; environmental contaminant; xenobiotic
phenyl-2-aminoethyl sulfide	[no description available]	medium	1	0
Flamprop	[no description available]	medium	1	0	benzamides
d-lactic acid	[no description available]	medium	1	0	2-hydroxypropanoic acid	Escherichia coli metabolite; human metabolite
thiamorpholine	[no description available]	medium	1	0	saturated organic heteromonocyclic parent; thiomorpholines
glycyl-glycyl-glycyl-glycine	[no description available]	medium	1	0
carazolol	[no description available]	medium	1	0	carbazoles
oleandomycin	[no description available]	medium	1	0	oleandomycins
phenylalanyl-phenylalanyl-phenylalanine	[no description available]	medium	1	0	oligopeptide
3-(4-methoxybenzoyl)propionic acid	[no description available]	medium	1	0
dimethylaminopropanol	[no description available]	medium	1	0
4-phenylbutylamine	[no description available]	medium	1	0	benzenes; phenylalkylamine; primary amino compound
glycinexylidide	[no description available]	medium	1	0	amino acid amide	drug metabolite
Trp-Trp	[no description available]	medium	1	0	dipeptide	Mycoplasma genitalium metabolite
kampirone	[no description available]	medium	2	0	N-arylpiperazine
isopelletierine	[no description available]	medium	1	0	citraconoyl group
fenpropimorph	[no description available]	medium	1	0	alkylbenzene
l-lactic acid	[no description available]	medium	1	0	(2S)-2-hydroxy monocarboxylic acid; 2-hydroxypropanoic acid	Escherichia coli metabolite; human metabolite
deramciclane	[no description available]	medium	2	0
deramciclane	[no description available]	medium	2	1
norpseudoephedrine	[no description available]	medium	1	0	amphetamines; phenethylamine alkaloid	central nervous system stimulant; plant metabolite; psychotropic drug
e-z cinnamic acid	[no description available]	medium	1	0	cinnamic acid	plant metabolite
sorbic acid	[no description available]	medium	1	0	alpha,beta-unsaturated monocarboxylic acid; sorbic acid
doxepin hydrochloride	[no description available]	medium	2	0
4-methylumbelliferyl glucoside	[no description available]	medium	1	0	beta-D-glucoside; coumarins; monosaccharide derivative	chromogenic compound
tylosin	[no description available]	medium	1	0	aldehyde; disaccharide derivative; enone; leucomycin; macrolide antibiotic; monosaccharide derivative	allergen; bacterial metabolite; environmental contaminant; xenobiotic
codeine phosphate	[no description available]	medium	1	0
dihydromorphine	[no description available]	medium	4	0	morphinane alkaloid
heroin	[no description available]	medium	2	0	morphinane alkaloid	mu-opioid receptor agonist; opioid analgesic; prodrug
morphine-3-glucuronide	[no description available]	medium	1	0	morphinane alkaloid
1,2-dielaidoylphosphatidylethanolamine	[no description available]	medium	1	0
rosaramicin	[no description available]	medium	1	0	aldehyde; enone; epoxide; macrolide antibiotic; monosaccharide derivative	bacterial metabolite
phenylalanylphenylalanine	[no description available]	medium	1	0	dipeptide; L-aminoacyl-L-amino acid zwitterion	human blood serum metabolite; Mycoplasma genitalium metabolite
4-n-butyl-1-(4-(2-methylphenyl)-4-oxo-1-butyl)-piperidine hydrogen chloride	[no description available]	medium	1	0
decanoylcarnitine	[no description available]	medium	1	0	decanoate ester; O-acylcarnitine	human urinary metabolite
sb 206553	[no description available]	medium	1	0	pyrroloindole
methysergide	[no description available]	medium	23	0	ergoline alkaloid
way 100635	[no description available]	medium	1	0
zacopride	[no description available]	medium	2	0	benzamides
salvinorin a	[no description available]	medium	1	0	organic heterotricyclic compound; organooxygen compound	metabolite; oneirogen
ic 261	[no description available]	medium	1	0	indoles
shogaol	[no description available]	medium	1	0	enone; monomethoxybenzene; phenols
huprine y	[no description available]	medium	2	0
ambenonium	[no description available]	medium	1	0	quaternary ammonium ion	EC 3.1.1.8 (cholinesterase) inhibitor
secbutabarbital	[no description available]	medium	1	0	barbiturates
pentetic acid	[no description available]	medium	2	0	pentacarboxylic acid	copper chelator
edrophonium	[no description available]	medium	2	0	phenols; quaternary ammonium ion	antidote; diagnostic agent; EC 3.1.1.8 (cholinesterase) inhibitor
estazolam	[no description available]	medium	1	0	triazoles; triazolobenzodiazepine	anticonvulsant; anxiolytic drug; GABA modulator
fomepizole	[no description available]	medium	1	0	pyrazoles	antidote; EC 1.1.1.1 (alcohol dehydrogenase) inhibitor; protective agent
2-cyclopentyl-2-hydroxy-2-phenylacetic acid (1,1-dimethyl-3-pyrrolidin-1-iumyl) ester	[no description available]	medium	1	0	benzenes
ioversol	[no description available]	medium	1	0	amidobenzoic acid
mepenzolate	[no description available]	medium	1	0	diarylmethane
methazolamide	[no description available]	medium	1	0	sulfonamide; thiadiazoles
methyclothiazide	[no description available]	medium	1	0	benzothiadiazine
midodrine	[no description available]	medium	1	0	amino acid amide; aromatic ether; secondary alcohol	alpha-adrenergic agonist; prodrug; sympathomimetic agent; vasoconstrictor agent
nilutamide	[no description available]	medium	1	0	(trifluoromethyl)benzenes; C-nitro compound; imidazolidinone	androgen antagonist; antineoplastic agent
4-phenylbutyric acid	[no description available]	medium	1	0	monocarboxylic acid	antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor; prodrug
polythiazide	[no description available]	medium	1	0	benzothiadiazine
sch 16134	[no description available]	medium	1	0	benzodiazepine
rimantadine	[no description available]	medium	1	0	alkylamine
ropinirole	[no description available]	medium	1	0	indolones; tertiary amine	antidyskinesia agent; antiparkinson drug; central nervous system drug; dopamine agonist
trimethobenzamide	[no description available]	medium	1	0	benzamides; tertiary amino compound	antiemetic
cortisone acetate	[no description available]	medium	1	0	corticosteroid hormone
cysteine	[no description available]	medium	1	0	cysteine zwitterion; cysteine; L-alpha-amino acid; proteinogenic amino acid; serine family amino acid	EC 4.3.1.3 (histidine ammonia-lyase) inhibitor; flour treatment agent; human metabolite
glutamine	[no description available]	medium	5	0	amino acid zwitterion; glutamine family amino acid; glutamine; L-alpha-amino acid; polar amino acid zwitterion; proteinogenic amino acid	EC 1.14.13.39 (nitric oxide synthase) inhibitor; Escherichia coli metabolite; human metabolite; metabolite; micronutrient; mouse metabolite; nutraceutical; Saccharomyces cerevisiae metabolite
methyltestosterone	[no description available]	medium	1	0	17beta-hydroxy steroid; 3-oxo-Delta(4) steroid; enone	anabolic agent; androgen; antineoplastic agent
edetic acid	[no description available]	medium	7	0	ethylenediamine derivative; polyamino carboxylic acid; tetracarboxylic acid	anticoagulant; antidote; chelator; copper chelator; geroprotector
calcium acetate	[no description available]	medium	1	0	calcium salt	chelator
methionine	[no description available]	medium	4	0	aspartate family amino acid; L-alpha-amino acid; methionine zwitterion; methionine; proteinogenic amino acid	antidote to paracetamol poisoning; human metabolite; micronutrient; mouse metabolite; nutraceutical
perflutren	[no description available]	medium	1	0	fluoroalkane; fluorocarbon
fluoxymesterone	[no description available]	medium	1	0	11beta-hydroxy steroid; 17beta-hydroxy steroid; 3-oxo-Delta(4) steroid; anabolic androgenic steroid; fluorinated steroid	anabolic agent; antineoplastic agent
methsuximide	[no description available]	medium	1	0	organic molecular entity
diethylpropion	[no description available]	medium	2	0	aromatic ketone; tertiary amine	appetite depressant
methylergonovine	[no description available]	medium	1	0	ergoline alkaloid
nandrolone decanoate	[no description available]	medium	1	0	steroid ester
4-hydroxybutyric acid	[no description available]	medium	1	0	4-hydroxy monocarboxylic acid; hydroxybutyric acid	general anaesthetic; GHB receptor agonist; neurotoxin; sedative
pamabrom	[no description available]	medium	1	0
diphenoxylate	[no description available]	medium	1	0	ethyl ester; nitrile; piperidinecarboxylate ester; tertiary amine	antidiarrhoeal drug
dexbrompheniramine	[no description available]	medium	1	0	brompheniramine	anti-allergic agent; H1-receptor antagonist
megestrol	[no description available]	medium	1	0	17alpha-hydroxy steroid; 20-oxo steroid; 3-oxo-Delta(4) steroid; tertiary alpha-hydroxy ketone	antineoplastic agent; appetite enhancer; contraceptive drug; progestin; synthetic oral contraceptive
methenamine hippurate	[no description available]	medium	1	0	N-acylglycine
sodium thiosulfate	[no description available]	medium	1	0	inorganic sodium salt	antidote to cyanide poisoning; antifungal drug; nephroprotective agent
fludrocortisone	[no description available]	medium	1	0	11beta-hydroxy steroid; 17alpha-hydroxy steroid; 20-oxo steroid; 21-hydroxy steroid; 3-oxo-Delta(4) steroid; C21-steroid; fluorinated steroid; mineralocorticoid	adrenergic agent; anti-inflammatory drug
mefloquine	[no description available]	medium	1	0	[2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol	antimalarial
miglustat	[no description available]	medium	1	0	piperidines; tertiary amino compound	anti-HIV agent; EC 2.4.1.80 (ceramide glucosyltransferase) inhibitor
haloperidol decanoate	[no description available]	medium	1	0	organic molecular entity
balsalazide	[no description available]	medium	1	0
fosphenytoin	[no description available]	medium	1	0	imidazolidine-2,4-dione
tiludronic acid	[no description available]	medium	1	0	organochlorine compound
capecitabine	[no description available]	medium	1	0	carbamate ester; cytidines; organofluorine compound	antimetabolite; antineoplastic agent; prodrug
fenofibric acid	[no description available]	medium	1	0	aromatic ketone; chlorobenzophenone; monocarboxylic acid	drug metabolite; marine xenobiotic metabolite
histamine phosphate	[no description available]	medium	1	0	phosphate salt	histamine agonist
bendamustine	[no description available]	medium	1	0	benzimidazoles
acamprosate	[no description available]	medium	2	0	acetamides; organosulfonic acid	environmental contaminant; neurotransmitter agent; xenobiotic
nitisinone	[no description available]	medium	1	0	(trifluoromethyl)benzenes; C-nitro compound; cyclohexanones; mesotrione	EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor
rufinamide	[no description available]	medium	1	0	aromatic amide; heteroarene
fosamprenavir	[no description available]	medium	1	0	sulfonamide	prodrug
escitalopram	[no description available]	medium	1	0	1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile	antidepressant; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor
10-propargyl-10-deazaaminopterin	[no description available]	medium	1	0	N-acyl-L-glutamic acid; pteridines; terminal acetylenic compound	antimetabolite; antineoplastic agent; EC 1.5.1.3 (dihydrofolate reductase) inhibitor
dexmethylphenidate	[no description available]	medium	1	0	methyl phenyl(piperidin-2-yl)acetate	adrenergic agent
cinacalcet	[no description available]	high	2	1	(trifluoromethyl)benzenes; naphthalenes; secondary amino compound	calcimimetic; P450 inhibitor
cinacalcet	[no description available]	high	2	0	(trifluoromethyl)benzenes; naphthalenes; secondary amino compound	calcimimetic; P450 inhibitor
lubiprostone	[no description available]	medium	1	0
17 alpha-hydroxyprogesterone caproate	[no description available]	medium	1	0	corticosteroid hormone
etravirine	[no description available]	medium	1	0	aminopyrimidine; aromatic ether; dinitrile; organobromine compound	antiviral agent; HIV-1 reverse transcriptase inhibitor
darunavir	[no description available]	medium	1	0	carbamate ester; furofuran; sulfonamide	antiviral drug; HIV protease inhibitor
regadenoson	[no description available]	medium	1	0	purine nucleoside
clindamycin phosphate	[no description available]	medium	1	0
octreotide	[no description available]	medium	1	0
sr 90107	[no description available]	medium	1	0
meglumine iodipamide	[no description available]	medium	1	0	organoammonium salt	radioopaque medium
thyrotropin-releasing hormone	[no description available]	medium	1	0	peptide hormone; tripeptide	human metabolite
s 1033	[no description available]	medium	1	0	(trifluoromethyl)benzenes; imidazoles; pyridines; pyrimidines; secondary amino compound; secondary carboxamide	anticoronaviral agent; antineoplastic agent; tyrosine kinase inhibitor
pyrantel	[no description available]	medium	1	0	1,4,5,6-tetrahydropyrimidines; carboxamidine; thiophenes	antinematodal drug
succimer	[no description available]	medium	1	0	dicarboxylic acid; dithiol; sulfur-containing carboxylic acid	chelator
dermatan sulfate	[no description available]	medium	1	0	amino disaccharide; glycosylgalactose derivative; iduronic acids; oligosaccharide sulfate
fospropofol	[no description available]	medium	1	0	alkylbenzene
rasagiline	[no description available]	medium	3	0	indanes; secondary amine; terminal acetylenic compound	EC 1.4.3.4 (monoamine oxidase) inhibitor; neuroprotective agent
hemabate	[no description available]	medium	1	0
7432 s	[no description available]	medium	1	0	cephalosporin; dicarboxylic acid	antibacterial drug
ethamolin	[no description available]	medium	1	0	long-chain fatty acid
alatrofloxacin mesylate	[no description available]	medium	1	0
nabilone	[no description available]	medium	1	0
vitamin k 1	[no description available]	medium	1	0	phylloquinones; vitamin K	cofactor; human metabolite; plant metabolite
trospium chloride	[no description available]	medium	1	0
deamino arginine vasopressin	[no description available]	medium	1	0	heterodetic cyclic peptide	diagnostic agent; renal agent; vasopressin receptor agonist
goserelin	[no description available]	medium	1	0	organic molecular entity
silodosin	[no description available]	medium	1	0	indolecarboxamide
verteporfin	[no description available]	medium	1	0
n-methylscopolamine bromide	[no description available]	medium	1	0
bleomycin	[no description available]	medium	1	0	bleomycin	antineoplastic agent; metabolite
aliskiren	[no description available]	medium	1	0	monocarboxylic acid amide; monomethoxybenzene	antihypertensive agent
cefpodoxime	[no description available]	medium	1	0	carboxylic acid; cephalosporin	antibacterial drug
etonogestrel	[no description available]	medium	1	0	17beta-hydroxy steroid; 3-oxo-Delta(4) steroid; terminal acetylenic compound	contraceptive drug; female contraceptive drug; progestin
fesoterodine	[no description available]	medium	1	0	diarylmethane
armodafinil	[no description available]	medium	1	0	2-[(diphenylmethyl)sulfinyl]acetamide	central nervous system stimulant; eugeroic
tapentadol	[no description available]	medium	1	0	alkylbenzene
pentagastrin	[no description available]	medium	1	0	organic molecular entity
cefditoren	[no description available]	medium	1	0	carboxylic acid; cephalosporin	antibacterial drug
prasugrel hydrochloride	[no description available]	medium	1	0
bms 477118	[no description available]	medium	1	0	adamantanes; azabicycloalkane; monocarboxylic acid amide; nitrile; tertiary alcohol	EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor; hypoglycemic agent
milnacipran	[no description available]	medium	1	0	acetamides
enfuvirtide	[no description available]	medium	1	0
ganirelix	[no description available]	medium	1	0	polypeptide
teriparatide	[no description available]	medium	1	0	polypeptide
salmon calcitonin	[no description available]	medium	1	0	heterodetic cyclic peptide; peptide hormone; polypeptide	bone density conservation agent; metabolite
acetyl-2-naphthylalanyl-3-chlorophenylalanyl-1-oxohexadecyl-seryl-4-aminophenylalanyl(hydroorotyl)-4-aminophenylalanyl(carbamoyl)-leucyl-ilys-prolyl-alaninamide	[no description available]	medium	1	0	polypeptide
exenatide	[no description available]	medium	1	0
sodium lactate	[no description available]	medium	1	0	lactate salt; organic sodium salt	food acidity regulator; food preservative
raltegravir	[no description available]	medium	1	0	1,2,4-oxadiazole; dicarboxylic acid amide; hydroxypyrimidine; monofluorobenzenes; pyrimidone; secondary carboxamide	antiviral drug; HIV-1 integrase inhibitor
fertinex	[no description available]	medium	1	0
bl 4162a	[no description available]	medium	1	0	imidazoquinazoline	anticoagulant; antifibrinolytic drug; cardiovascular drug; platelet aggregation inhibitor
pemetrexed	[no description available]	medium	1	0	N-acyl-L-glutamic acid; pyrrolopyrimidine	antimetabolite; antineoplastic agent; EC 1.5.1.3 (dihydrofolate reductase) inhibitor; EC 2.1.1.45 (thymidylate synthase) inhibitor; EC 2.1.2.2 (phosphoribosylglycinamide formyltransferase) inhibitor
valganciclovir	[no description available]	medium	1	0	L-valyl ester; purines	antiviral drug; prodrug
fosaprepitant	[no description available]	medium	1	0	(trifluoromethyl)benzenes; cyclic acetal; morpholines; phosphoramide; triazoles	antiemetic; neurokinin-1 receptor antagonist; prodrug
levomefolate calcium	[no description available]	medium	1	0	organic calcium salt	antidepressant
octoclothepine	[no description available]	medium	1	0	dibenzothiepine
4-(4-chlorophenyl)-4-hydroxypiperidine	[no description available]	medium	1	0	piperidines
fenpipramide	[no description available]	medium	1	0
l 703606	[no description available]	medium	1	0
1,3-ditolylguanidine	[no description available]	medium	3	0	toluenes
e-52862	[no description available]	medium	1	0
ketoconazole	[no description available]	medium	1	0	cis-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine
nizatidine	[no description available]	medium	1	0
huperzine a	[no description available]	medium	1	0	organic heterotricyclic compound; primary amino compound; pyridone; sesquiterpene alkaloid	EC 3.1.1.7 (acetylcholinesterase) inhibitor; neuroprotective agent; nootropic agent; plant metabolite
curcumin	[no description available]	medium	2	0	aromatic ether; beta-diketone; diarylheptanoid; enone; polyphenol	anti-inflammatory agent; antifungal agent; antineoplastic agent; biological pigment; contraceptive drug; dye; EC 1.1.1.205 (IMP dehydrogenase) inhibitor; EC 1.1.1.21 (aldehyde reductase) inhibitor; EC 1.1.1.25 (shikimate dehydrogenase) inhibitor; EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor; EC 1.8.1.9 (thioredoxin reductase) inhibitor; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor; EC 3.5.1.98 (histone deacetylase) inhibitor; flavouring agent; food colouring; geroprotector; hepatoprotective agent; immunomodulator; iron chelator; ligand; lipoxygenase inhibitor; metabolite; neuroprotective agent; nutraceutical; radical scavenger
dichlorophen	[no description available]	medium	1	0	bridged diphenyl fungicide; diarylmethane
closantel	[no description available]	medium	1	0	aromatic amide; monocarboxylic acid amide; monochlorobenzenes; nitrile; organoiodine compound; phenols
1,2,3,4-tetrahydro-1-(phenylmethyl)isoquinoline	[no description available]	medium	1	0	benzyltetrahydroisoquinoline
n-methylisatin	[no description available]	medium	1	0
lrrk2-in1	[no description available]	medium	1	0	aromatic amine; aromatic ether; N-acylpiperidine; N-alkylpiperazine; pyrimidobenzodiazepine; secondary amino compound; tertiary amino compound	antineoplastic agent; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor
SYC-435	[no description available]	medium	1	0	benzenes; cyclic hydroxamic acid; pyridone	antineoplastic agent; EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor
agi-5198	[no description available]	medium	2	0
7-methoxytacrine	[no description available]	medium	1	0
1-(4-methoxybenzyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid	[no description available]	medium	1	0
safinamide	[no description available]	medium	1	0	amino acid amide
roflumilast	[no description available]	medium	1	0	aromatic ether; benzamides; chloropyridine; cyclopropanes; organofluorine compound	anti-asthmatic drug; phosphodiesterase IV inhibitor
sb 216763	[no description available]	medium	2	0	indoles; maleimides
enkephalinamide-leu, ala(2)-	[no description available]	medium	1	0
tyrosyl alanyl-glycyl-phenylalaninamide	[no description available]	medium	1	0
4-amino-5-chloro-N-[(3R,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidinyl]-2-methoxybenzamide	[no description available]	medium	1	0	benzamides
vilazodone	[no description available]	medium	1	0	1-benzofurans; indoles; monocarboxylic acid amide; N-alkylpiperazine; N-arylpiperazine; nitrile	antidepressant; serotonergic agonist; serotonin uptake inhibitor
whi p180	[no description available]	medium	1	0
ng-nitroarginine methyl ester	[no description available]	medium	12	0	alpha-amino acid ester; L-arginine derivative; methyl ester; N-nitro compound	EC 1.14.13.39 (nitric oxide synthase) inhibitor
6-nitrodopamine	[no description available]	medium	1	0	catecholamine
venlafaxine hydrochloride	[no description available]	medium	43	7	hydrochloride
methane	[no description available]	medium	3	0	alkane; gas molecular entity; mononuclear parent hydride; one-carbon compound	bacterial metabolite; fossil fuel; greenhouse gas
lithium	[no description available]	medium	91	17	alkali metal atom
formaldehyde	[no description available]	medium	13	0	aldehyde; one-carbon compound	allergen; carcinogenic agent; disinfectant; EC 3.5.1.4 (amidase) inhibitor; environmental contaminant; Escherichia coli metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite
crocin	[no description available]	medium	1	0
reboxetine	[no description available]	medium	24	1	aromatic ether
glycolipids	[no description available]	medium	7	0
betadex	[no description available]	medium	5	0	cyclodextrin
1,1'-diethyl-2,2'-cyanine	[no description available]	medium	3	0	1,1'-diethyl-2,2'-cyanine; quinolines
barium	[no description available]	medium	4	0	alkaline earth metal atom; elemental barium
thiohydantoins	[no description available]	medium	1	0
5,7-dihydroxytryptamine	[no description available]	medium	93	0
flupenthixol	[no description available]	medium	3	0	thioxanthenes
piperidines	[no description available]	medium	62	2
carbamates	[no description available]	medium	3	0	amino-acid anion
mangostin	[no description available]	medium	1	0	aromatic ether; phenols; xanthones	antimicrobial agent; antineoplastic agent; antioxidant; plant metabolite
altenusin	[no description available]	medium	1	0	aromatic ether; carboxybiphenyl; catechols; hydroxybiphenyls; polyphenol	antifungal agent; fungal metabolite
cambinol	[no description available]	medium	1	0
pyrimidinones	[no description available]	medium	2	0
itraconazole	[no description available]	medium	1	0	aromatic ether; conazole antifungal drug; cyclic ketal; dichlorobenzene; dioxolane; N-arylpiperazine; triazole antifungal drug; triazoles	EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor; Hedgehog signaling pathway inhibitor; P450 inhibitor
thiazoles	[no description available]	medium	11	1	1,3-thiazoles; mancude organic heteromonocyclic parent; monocyclic heteroarene
mirabegron	[no description available]	medium	2	1	1,3-thiazoles; aromatic amide; ethanolamines; monocarboxylic acid amide	beta-adrenergic agonist
3,4-dihydroxyphenylacetic acid	[no description available]	medium	40	1	catechols; dihydroxyphenylacetic acid	human metabolite
milnacipran	[no description available]	medium	14	0	acetamides
ovalbumin	[no description available]	medium	1	0
tipepidine	[no description available]	medium	1	0	piperidines
3-iodobenzylguanidine	[no description available]	medium	17	0	organoiodine compound
n-(3-bromo-4-(3-(18f)fluoro-propoxy)benzyl)guanidine	[no description available]	medium	1	0
3-hydroxyephedrine	[no description available]	medium	8	0
bromodeoxyuridine	[no description available]	medium	5	0	pyrimidine 2'-deoxyribonucleoside	antimetabolite; antineoplastic agent
cyclohexanol	[no description available]	medium	40	9	cyclohexanols; secondary alcohol	solvent
1-methyl-1,2,3,4-tetrahydroisoquinoline	[no description available]	medium	1	0	isoquinolines
anandamide	[no description available]	medium	3	0	endocannabinoid; N-acylethanolamine 20:4	human blood serum metabolite; neurotransmitter; vasodilator agent
lysophosphatidylinositol	[no description available]	medium	2	0
jhw 015	[no description available]	medium	1	0	indolecarboxamide
manganese	[no description available]	medium	4	0	elemental manganese; manganese group element atom	Escherichia coli metabolite; micronutrient
dinitrofluorobenzene	[no description available]	medium	1	0	C-nitro compound; organofluorine compound	agrochemical; allergen; chromatographic reagent; EC 2.7.3.2 (creatine kinase) inhibitor; protein-sequencing agent; spectrophotometric reagent
istradefylline	[no description available]	medium	1	0	oxopurine
gentamicin	[no description available]	medium	1	0
estradiol 3-benzoate	[no description available]	medium	2	0	17beta-hydroxy steroid; benzoate ester	estrogen receptor agonist; xenoestrogen
adrafinil	[no description available]	medium	2	1	diarylmethane
n-oleoylethanolamine	[no description available]	medium	1	0	endocannabinoid; N-(long-chain-acyl)ethanolamine; N-acylethanolamine 18:1	EC 3.5.1.23 (ceramidase) inhibitor; geroprotector; PPARalpha agonist
thermozymocidin	[no description available]	medium	3	0	alpha-amino fatty acid; hydroxy monocarboxylic acid; non-proteinogenic alpha-amino acid; sphingoid	antifungal agent; antimicrobial agent; antineoplastic agent; apoptosis inducer; EC 2.3.1.50 (serine C-palmitoyltransferase) inhibitor; fungal metabolite; immunosuppressive agent
d 609	[no description available]	medium	4	0
almorexant	[no description available]	medium	1	1	isoquinolines
27-hydroxycholesterol	[no description available]	medium	2	0	26-hydroxycholesterol	apoptosis inducer; human metabolite; mouse metabolite; neuroprotective agent
vx-770	[no description available]	medium	1	1	aromatic amide; monocarboxylic acid amide; phenols; quinolone	CFTR potentiator; orphan drug
carbostyril	[no description available]	medium	1	1	monohydroxyquinoline; quinolone	bacterial xenobiotic metabolite
enkephalin, leucine	[no description available]	medium	13	0	pentapeptide; peptide zwitterion	analgesic; delta-opioid receptor agonist; human metabolite; mu-opioid receptor agonist; neurotransmitter; rat metabolite
preproenkephalin	[no description available]	medium	3	0
buprenorphine	[no description available]	medium	17	7	morphinane alkaloid	delta-opioid receptor antagonist; kappa-opioid receptor antagonist; mu-opioid receptor agonist; opioid analgesic
norbinaltorphimine	[no description available]	medium	1	0	isoquinolines
pyrazines	[no description available]	medium	4	1	diazine; pyrazines	Daphnia magna metabolite
ly2603618	[no description available]	medium	1	1	ureas
pituitrin	[no description available]	medium	11	0
cardiovascular agents	[no description available]	medium	2	0
chromium	[no description available]	medium	2	0	chromium cation; monoatomic hexacation
chromium	[no description available]	medium	2	0	chromium group element atom; metal allergen	micronutrient
kynurenic acid	[no description available]	medium	2	0	monohydroxyquinoline; quinolinemonocarboxylic acid	G-protein-coupled receptor agonist; human metabolite; neuroprotective agent; nicotinic antagonist; NMDA receptor antagonist; Saccharomyces cerevisiae metabolite
tetrodotoxin	[no description available]	medium	52	0	azatetracycloalkane; oxatetracycloalkane; quinazoline alkaloid	animal metabolite; bacterial metabolite; marine metabolite; neurotoxin; voltage-gated sodium channel blocker
ro 25-6981	[no description available]	medium	1	0	benzenes; phenols; piperidines; secondary alcohol; tertiary amino compound	anticonvulsant; antidepressant; neuroprotective agent; NMDA receptor antagonist
ozone	[no description available]	medium	1	0	elemental molecule; gas molecular entity; reactive oxygen species; triatomic oxygen	antiseptic drug; disinfectant; electrophilic reagent; greenhouse gas; mutagen; oxidising agent; tracer
azasetron	[no description available]	medium	1	0	benzoxazine
gr 113808	[no description available]	medium	1	0	indolyl carboxylate ester; piperidines; sulfonamide	serotonergic antagonist
ru 43044	[no description available]	medium	1	0
sb 399885	[no description available]	medium	1	0
(endo-n-8-methyl-8-azabicyclo-(3.2.1)oct-3-yl)-2,3-dihydro-3-isopropyl-2-oxo-1h-benzimidazol-1-carboxamide	[no description available]	medium	1	0
picryl chloride	[no description available]	medium	2	0	C-nitro compound; monochlorobenzenes	allergen; epitope; explosive; hapten
paliperidone palmitate	[no description available]	medium	2	0	1,2-benzoxazoles; fatty acid ester; heteroarylpiperidine; organofluorine compound; pyridopyrimidine
5-methoxy 3-(1,2,3,6-tetrahydro-4-pyridinyl)1h indole	[no description available]	medium	4	0	indoles
aminolevulinic acid	[no description available]	medium	1	0	4-oxo monocarboxylic acid; amino acid zwitterion; delta-amino acid	antineoplastic agent; dermatologic drug; Escherichia coli metabolite; human metabolite; mouse metabolite; photosensitizing agent; plant metabolite; prodrug; Saccharomyces cerevisiae metabolite
protoporphyrin ix	[no description available]	medium	1	0
droxidopa	[no description available]	medium	3	0	catechols; L-tyrosine derivative	antihypertensive agent; prodrug; vasoconstrictor agent
pyrrolidonecarboxylic acid	[no description available]	medium	1	0	5-oxoproline; L-proline derivative; non-proteinogenic L-alpha-amino acid	algal metabolite
lobeline	[no description available]	medium	3	0
metadoxine	[no description available]	medium	1	0
lisdexamfetamine dimesylate	[no description available]	medium	1	0
ispronicline	[no description available]	medium	1	0
mk-0249	[no description available]	medium	1	0
isoxazoles	[no description available]	medium	4	0	isoxazoles; mancude organic heteromonocyclic parent; monocyclic heteroarene
staurosporine aglycone	[no description available]	medium	2	0
neuropeptide y	[no description available]	medium	20	0
tramadol	[no description available]	medium	7	0	2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol	adrenergic uptake inhibitor; antitussive; capsaicin receptor antagonist; delta-opioid receptor agonist; kappa-opioid receptor agonist; metabolite; mu-opioid receptor agonist; muscarinic antagonist; nicotinic antagonist; NMDA receptor antagonist; opioid analgesic; serotonergic antagonist; serotonin uptake inhibitor
dsp 4	[no description available]	medium	45	0
rx 821002	[no description available]	medium	8	0	benzodioxine; cyclic ketal; imidazolines	alpha-adrenergic antagonist
ro 41-1049	[no description available]	medium	1	0
triazoles	[no description available]	medium	11	2	1,2,3-triazole
3'-o-(4-benzoyl)benzoyladenosine 5'-triphosphate	[no description available]	medium	1	0	purine ribonucleoside triphosphate
5,6-dihydroxytryptamine	[no description available]	medium	15	0
benextramine	[no description available]	medium	2	0
cystamine	[no description available]	medium	3	0	organic disulfide; primary amino compound	EC 2.3.2.13 (protein-glutamine gamma-glutamyltransferase) inhibitor
4-chlorophenylalanine methyl ester	[no description available]	medium	3	0
fenclonine	[no description available]	medium	51	0	phenylalanine derivative
alpha-amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid	[no description available]	medium	1	0	non-proteinogenic alpha-amino acid
mocetinostat	[no description available]	medium	1	0	aminopyrimidine; benzamides; pyridines; secondary amino compound; secondary carboxamide; substituted aniline	antineoplastic agent; apoptosis inducer; autophagy inducer; cardioprotective agent; EC 3.5.1.98 (histone deacetylase) inhibitor; hepatotoxic agent
alpha-synuclein	[no description available]	medium	2	0
desvenlafaxine succinate	[no description available]	medium	5	3
2-hydroxydesipramine	[no description available]	medium	63	0	dibenzoazepine
2-hydroxydesipramine	[no description available]	medium	63	11	dibenzoazepine
sk&f 81297	[no description available]	medium	3	0	benzazepine
cgp 12177	[no description available]	medium	9	0	aromatic ether; benzimidazoles; secondary alcohol; secondary amino compound	beta-adrenergic antagonist
ici 118551	[no description available]	medium	7	0	aromatic ether; indanes; secondary alcohol; secondary amino compound	beta-adrenergic antagonist
dynorphins	[no description available]	medium	4	0
2,4,6-tribromoanisole	[no description available]	medium	1	0
dizocilpine maleate	[no description available]	medium	18	0	maleate salt; tetracyclic antidepressant	anaesthetic; anticonvulsant; neuroprotective agent; nicotinic antagonist; NMDA receptor antagonist
quinpirole	[no description available]	medium	16	0	pyrazoloquinoline	dopamine agonist
5-fluorodopamine	[no description available]	medium	10	2
3,4-dihydroxyphenylglycol	[no description available]	medium	48	2	catechols; tetrol	metabolite; mouse metabolite
methoxyhydroxyphenylglycol	[no description available]	medium	102	11	methoxybenzenes; phenols
trimethaphan	[no description available]	medium	5	2	sulfonium compound	anaesthesia adjuvant; antihypertensive agent; nicotinic antagonist; vasodilator agent
am 251	[no description available]	medium	3	0	amidopiperidine; carbohydrazide; dichlorobenzene; organoiodine compound; pyrazoles	antidepressant; antineoplastic agent; apoptosis inducer; CB1 receptor antagonist
1,1-dimethylheptyl-11-hydroxytetrahydrocannabinol	[no description available]	medium	3	0
adenosine diphosphate	[no description available]	medium	8	0	adenosine 5'-phosphate; purine ribonucleoside 5'-diphosphate	fundamental metabolite; human metabolite
methylthio-adp	[no description available]	medium	1	0
2-methylthio-atp	[no description available]	medium	2	0
metallothionein	[no description available]	medium	1	0
5-(n,n-hexamethylene)amiloride	[no description available]	medium	1	0	aromatic amine; azepanes; guanidines; monocarboxylic acid amide; organochlorine compound; pyrazines	antineoplastic agent; apoptosis inducer; odorant receptor antagonist; sodium channel blocker
d-aspartic acid	[no description available]	medium	1	0	aspartic acid; D-alpha-amino acid	mouse metabolite
lithium chloride	[no description available]	medium	8	1	inorganic chloride; lithium salt	antimanic drug; geroprotector
quetiapine fumarate	[no description available]	medium	2	0	fumarate salt
hydroxylamine	[no description available]	medium	1	0	hydroxylamines	algal metabolite; bacterial xenobiotic metabolite; EC 1.1.3.13 (alcohol oxidase) inhibitor; EC 4.2.1.22 (cystathionine beta-synthase) inhibitor; EC 4.3.1.10 (serine-sulfate ammonia-lyase) inhibitor; nitric oxide donor; nucleophilic reagent
D-fructopyranose	[no description available]	medium	2	0	cyclic hemiketal; D-fructose; fructopyranose	sweetening agent
amyloid beta-peptides	[no description available]	medium	1	0
6-fluoronorepinephrine	[no description available]	medium	5	0	catechols
sr 48968	[no description available]	medium	1	0
creatine	[no description available]	medium	3	0	glycine derivative; guanidines; zwitterion	geroprotector; human metabolite; mouse metabolite; neuroprotective agent; nutraceutical
phosphocreatine	[no description available]	medium	4	0	phosphagen; phosphoamino acid	human metabolite; mouse metabolite
sk&f-38393	[no description available]	medium	12	0	benzazepine; catechols; secondary amino compound
4-iodo-2,5-dimethoxyphenylisopropylamine	[no description available]	medium	7	0	amphetamines; dimethoxybenzene; organoiodine compound
gbr 12935	[no description available]	medium	7	0	ether; N-alkylpiperazine; tertiary amino compound	dopamine uptake inhibitor
pd 98059	[no description available]	medium	1	0	aromatic amine; monomethoxyflavone	EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor; geroprotector
u 0126	[no description available]	medium	1	0	aryl sulfide; dinitrile; enamine; substituted aniline	antineoplastic agent; antioxidant; apoptosis inducer; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor; osteogenesis regulator; vasoconstrictor agent
cyclic gmp	[no description available]	medium	3	0	3',5'-cyclic purine nucleotide; guanyl ribonucleotide	Escherichia coli metabolite; human metabolite; mouse metabolite; plant metabolite; Saccharomyces cerevisiae metabolite
serine	[no description available]	medium	4	0	L-alpha-amino acid; proteinogenic amino acid; serine family amino acid; serine zwitterion; serine	algal metabolite; Escherichia coli metabolite; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite
threonine	[no description available]	medium	2	0	amino acid zwitterion; aspartate family amino acid; L-alpha-amino acid; proteinogenic amino acid; threonine	algal metabolite; Escherichia coli metabolite; human metabolite; micronutrient; mouse metabolite; nutraceutical; plant metabolite; Saccharomyces cerevisiae metabolite
hydroxyindoleacetic acid	[no description available]	medium	72	8	indole-3-acetic acids	drug metabolite; human metabolite; mouse metabolite
pyridoxal phosphate-6-azophenyl-2',4'-disulfonic acid	[no description available]	medium	1	0	arenesulfonic acid; azobenzenes; methylpyridines; monohydroxypyridine; organic phosphate; pyridinecarbaldehyde	purinergic receptor P2X antagonist
pyridoxal phosphate	[no description available]	medium	1	0	methylpyridines; monohydroxypyridine; pyridinecarbaldehyde; vitamin B6 phosphate	coenzyme; cofactor; EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor; Escherichia coli metabolite; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite
fluorocitrate	[no description available]	medium	1	0	carbonyl compound
fingolimod hydrochloride	[no description available]	medium	1	0	hydrochloride	immunosuppressive agent; prodrug; sphingosine-1-phosphate receptor agonist
sphingosine	[no description available]	medium	4	0	sphing-4-enine	human metabolite; mouse metabolite
leupeptin	[no description available]	medium	1	0	aldehyde; tripeptide	bacterial metabolite; calpain inhibitor; cathepsin B inhibitor; EC 3.4.21.4 (trypsin) inhibitor; serine protease inhibitor
leupeptins	[no description available]	medium	1	0
5,7,3'-trihydroxy-3,4'-dimethoxyflavone	[no description available]	medium	1	0	dimethoxyflavone; trihydroxyflavone	antineoplastic agent; metabolite
biocytin	[no description available]	medium	1	0	azabicycloalkane; L-alpha-amino acid zwitterion; L-lysine derivative; monocarboxylic acid amide; non-proteinogenic L-alpha-amino acid; thiabicycloalkane; ureas	mouse metabolite
noradrenalone	[no description available]	medium	1	0
cianopramine	[no description available]	medium	2	0
platinum	[no description available]	medium	1	0	elemental platinum; nickel group element atom; platinum group metal atom
guanosine 5'-o-(3-thiotriphosphate)	[no description available]	medium	4	0	nucleoside triphosphate analogue
brimonidine tartrate	[no description available]	medium	11	0
cyclosporine	[no description available]	medium	3	0
r 121919	[no description available]	medium	2	0
erythrosine	[no description available]	medium	2	0
oxythiamine	[no description available]	medium	1	0	1,3-thiazolium cation	antimetabolite; vitamin B1 antagonist
conduritol epoxide	[no description available]	medium	1	0	cyclitol; epoxide; tetrol
1-phenyl-2-decanoylamino-3-morpholino-1-propanol	[no description available]	medium	2	0
dexefaroxan	[no description available]	medium	1	0
pimagedine	[no description available]	medium	1	0	guanidines; one-carbon compound	EC 1.14.13.39 (nitric oxide synthase) inhibitor; EC 1.4.3.4 (monoamine oxidase) inhibitor
5,7-dihydroxytryptamine creatinine	[no description available]	medium	1	0
rifamycins	[no description available]	medium	1	0
phosphorus	[no description available]	medium	2	0	monoatomic phosphorus; nonmetal atom; pnictogen	macronutrient
trypan blue	[no description available]	medium	2	0
lissamine rhodamine b	[no description available]	medium	1	0
titanium	[no description available]	medium	1	0	titanium group element atom
titanium dioxide	[no description available]	medium	1	0	titanium oxides	food colouring
piperacillin	[no description available]	medium	1	0
veratrine	[no description available]	medium	6	0	alkaloid
tolterodine tartrate	[no description available]	medium	1	0	tartrate salt
phenylpropanolamine	[no description available]	medium	6	0	amphetamines; phenethylamine alkaloid	plant metabolite
igmesine	[no description available]	medium	2	0
pre 084	[no description available]	medium	1	0	morpholines
phenyl acetate	[no description available]	medium	10	0	benzenes; phenyl acetates
picrotoxin	[no description available]	medium	11	0
racemetirosine	[no description available]	medium	24	1
6-methyl-2-(phenylethynyl)pyridine	[no description available]	medium	3	0	acetylenic compound; methylpyridines	anxiolytic drug; metabotropic glutamate receptor antagonist
alphaxalone	[no description available]	medium	1	0	corticosteroid hormone
ibogaine	[no description available]	medium	1	0
alanine	[no description available]	medium	9	0	alanine zwitterion; alanine; L-alpha-amino acid; proteinogenic amino acid; pyruvate family amino acid	EC 4.3.1.15 (diaminopropionate ammonia-lyase) inhibitor; fundamental metabolite
chlorine	[no description available]	medium	7	0	diatomic chlorine; gas molecular entity	bleaching agent
cyanine 863	[no description available]	medium	2	0
benzofurans	[no description available]	medium	8	0
sb 271046	[no description available]	medium	1	0
vanilmandelic acid	[no description available]	medium	1	1
bisphenol a	[no description available]	medium	1	0	bisphenol	endocrine disruptor; environmental contaminant; xenobiotic; xenoestrogen
alpha-methyltryptophan, (l)-isomer	[no description available]	medium	1	0
rp 73401	[no description available]	medium	1	0	aromatic ether; benzamides; chloropyridine; monocarboxylic acid amide	anti-asthmatic drug; anti-inflammatory agent; bronchodilator agent; phosphodiesterase IV inhibitor
adrenomedullin	[no description available]	medium	1	0
etryptamine	[no description available]	medium	1	0	indoles
pipradrol	[no description available]	medium	4	0	diarylmethane
benactyzine	[no description available]	medium	6	0	diarylmethane
n-(aminocarbonyl)-2-ethyl-2-butenamide	[no description available]	medium	1	0
chlorine	[no description available]	medium	20	0	halide anion; monoatomic chlorine	cofactor; Escherichia coli metabolite; human metabolite
phenmetrazine	[no description available]	medium	4	0	morpholines	metabolite; sympathomimetic agent
thioproperazine	[no description available]	medium	1	0	N-alkylpiperazine; N-methylpiperazine; phenothiazines; sulfonamide	phenothiazine antipsychotic drug
psilocybin	[no description available]	medium	2	0	organic phosphate; tertiary amino compound; tryptamine alkaloid	fungal metabolite; hallucinogen; prodrug; serotonergic agonist
pyrroles	[no description available]	medium	6	0	pyrrole; secondary amine
ethylmaleimide	[no description available]	medium	7	0	maleimides	anticoronaviral agent; EC 1.3.1.8 [acyl-CoA dehydrogenase (NADP(+))] inhibitor; EC 2.1.1.122 [(S)-tetrahydroprotoberberine N-methyltransferase] inhibitor; EC 2.7.1.1 (hexokinase) inhibitor
5-carboxamidotryptamine	[no description available]	medium	2	0	tryptamines
gr 127935	[no description available]	medium	2	0	1,2,4-oxadiazole; benzamides; N-alkylpiperazine; N-arylpiperazine
oxadiazoles	[no description available]	medium	4	0
heme	[no description available]	medium	1	0
nadp	[no description available]	medium	13	0
sk&f 82958	[no description available]	medium	1	0	benzazepine
angiotensin ii	[no description available]	medium	39	0	amino acid zwitterion; angiotensin II	human metabolite
fura-2	[no description available]	medium	4	0
thapsigargin	[no description available]	medium	3	0	butyrate ester; organic heterotricyclic compound; sesquiterpene lactone	calcium channel blocker; EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor
omega-n-methylarginine	[no description available]	medium	1	0	amino acid zwitterion; arginine derivative; guanidines; L-arginine derivative; non-proteinogenic L-alpha-amino acid
bw 373u86	[no description available]	medium	2	0	diarylmethane
dibenzylamine	[no description available]	medium	2	0	aromatic amine
niacinamide	[no description available]	medium	3	0	pyridine alkaloid; pyridinecarboxamide; vitamin B3	anti-inflammatory agent; antioxidant; cofactor; EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor; EC 3.5.1.98 (histone deacetylase) inhibitor; Escherichia coli metabolite; geroprotector; human urinary metabolite; metabolite; mouse metabolite; neuroprotective agent; Saccharomyces cerevisiae metabolite; Sir2 inhibitor
nad	[no description available]	medium	5	0	organophosphate oxoanion	cofactor; human metabolite; hydrogen acceptor; Saccharomyces cerevisiae metabolite
tocopherols	[no description available]	medium	1	0
2,2,5,7,8-pentamethyl-1-hydroxychroman	[no description available]	medium	1	0
phosphatidylcholines	[no description available]	medium	9	0	1,2-diacyl-sn-glycero-3-phosphocholine
nemifitide ditriflutate	[no description available]	medium	1	0
8-hydroxy-1-methyl-2-(di-n-propylamino)tetralin	[no description available]	medium	1	0
5-hydroxytryptophan	[no description available]	medium	52	0	hydroxytryptophan	human metabolite; neurotransmitter
sphingosine 1-phosphate	[no description available]	medium	3	0	sphingoid 1-phosphate	mouse metabolite; signalling molecule; sphingosine-1-phosphate receptor agonist; T-cell proliferation inhibitor; vasodilator agent
enkephalin, ala(2)-mephe(4)-gly(5)-	[no description available]	medium	5	0
d-ala(2),mephe(4),met(0)-ol-enkephalin	[no description available]	medium	1	0
1,2-bis(2-aminophenoxy)ethane n,n,n',n'-tetraacetic acid acetoxymethyl ester	[no description available]	medium	3	0
egtazic acid	[no description available]	medium	6	0	diether; tertiary amino compound; tetracarboxylic acid	chelator
dihydroceramide	[no description available]	medium	1	0
interleukin-8	[no description available]	medium	2	0
p-chloroamphetamine	[no description available]	medium	14	0
cinanserin	[no description available]	medium	1	0	aryl sulfide; cinnamamides; secondary carboxamide; tertiary amino compound	anticoronaviral agent; antiviral agent; EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor
2-((2-((dimethylamino)methyl)phenyl)thio)-5-iodophenylamine	[no description available]	medium	1	0
tandospirone	[no description available]	medium	1	0	bridged compound; dicarboximide; N-alkylpiperazine; N-arylpiperazine; pyrimidines	antidepressant; anxiolytic drug
trinitrobenzenesulfonic acid	[no description available]	medium	1	0	arenesulfonic acid; C-nitro compound	epitope; explosive; reagent
picric acid	[no description available]	medium	1	0	C-nitro compound	antiseptic drug; explosive; fixative
ssr 125543a	[no description available]	medium	1	0	amine
vitamin b 12	[no description available]	medium	2	1
homocysteine	[no description available]	medium	2	1	amino acid zwitterion; homocysteine; serine family amino acid	fundamental metabolite; mouse metabolite
cgp 55845a	[no description available]	medium	1	0
(3-(1-((3-(cyclohexylmethyl)hydroxyphosphinyl)-2-hydroxypropyl)amino)ethyl)benzoic acid	[no description available]	medium	1	0
cyclopentane	[no description available]	medium	3	0	cycloalkane; cyclopentanes; volatile organic compound	non-polar solvent
n,n'-dicyclopentyl-2-methylsulfanyl-5-nitro-pyrimidine-4,6-diamine	[no description available]	medium	1	0	aryl sulfide
fumonisin b1	[no description available]	medium	2	0	diester; fumonisin; primary amino compound; triol	carcinogenic agent; metabolite
fenretinide	[no description available]	medium	1	0	monocarboxylic acid amide; retinoid	antineoplastic agent; antioxidant
8-((4-chlorophenyl)thio)cyclic-3',5'-amp	[no description available]	medium	1	0	3',5'-cyclic purine nucleotide; adenyl ribonucleotide; aryl sulfide; organochlorine compound	protein kinase agonist
antalarmin	[no description available]	medium	1	0	pyrrolopyrimidine; tertiary amino compound	corticotropin-releasing factor receptor antagonist
4-(3-pentylamino)-2,7-dimethyl-8-(2-methyl-4-methoxyphenyl)pyrazolo(1,5-a)pyrimidine	[no description available]	medium	1	0
dmp 696	[no description available]	medium	1	0
potassium chloride	[no description available]	medium	26	0	inorganic chloride; inorganic potassium salt; potassium salt	fertilizer
inositol 1,4,5-trisphosphate	[no description available]	medium	3	0	myo-inositol trisphosphate	mouse metabolite
activins	[no description available]	medium	1	0
oleylamide	[no description available]	medium	1	0	primary fatty amide	human metabolite; plant metabolite
am 404	[no description available]	medium	1	0	anilide
eticlopride	[no description available]	medium	2	0	salicylamides
3-hydroxybenzylhydrazine	[no description available]	medium	4	0	phenols
talsupram	[no description available]	medium	2	0
talopram	[no description available]	medium	2	0
thiazolyl blue	[no description available]	medium	2	0	organic bromide salt	colorimetric reagent; dye
sb 334867-a	[no description available]	medium	1	0	naphthyridine derivative
n,n-dipropyl-2-(4-methoxy-3-(2-phenylethoxy)phenyl)ethylamine monohydrochloride	[no description available]	medium	2	0
vofopitant	[no description available]	medium	1	0
glycogen	[no description available]	medium	7	0
phenylethylmalonamide	[no description available]	medium	1	0	amine
octadecylsilane	[no description available]	medium	1	0
ly 368975	[no description available]	medium	2	0
pd 123319	[no description available]	medium	1	0	imidazopyridine	angiotensin receptor antagonist; endothelin receptor antagonist; vasoconstrictor agent
angiotensin iii	[no description available]	medium	2	0
u 69593	[no description available]	medium	4	0	monocarboxylic acid amide; N-alkylpyrrolidine; organic heterobicyclic compound; oxaspiro compound	anti-inflammatory agent; diuretic; kappa-opioid receptor agonist
indophenol	[no description available]	medium	1	0	quinone imine	dye
sb 269970	[no description available]	medium	1	0	sulfonamide
cgp 20712a	[no description available]	medium	2	0
sk&f 29661	[no description available]	medium	1	0
deuterium	[no description available]	medium	5	0	dihydrogen
l 733060	[no description available]	medium	1	0	piperidines
chlorpyrifos	[no description available]	medium	1	0	chloropyridine; organic thiophosphate	acaricide; agrochemical; EC 3.1.1.7 (acetylcholinesterase) inhibitor; EC 3.1.1.8 (cholinesterase) inhibitor; environmental contaminant; insecticide; xenobiotic
monodesmethylcitalopram	[no description available]	medium	1	0	benzenes; organic amino compound
formestane	[no description available]	medium	1	0	17-oxo steroid; 3-oxo-Delta(4) steroid; enol; hydroxy steroid	antineoplastic agent; EC 1.14.14.14 (aromatase) inhibitor
salicylates	[no description available]	medium	7	0	monohydroxybenzoate	plant metabolite
pyrazolanthrone	[no description available]	medium	1	0	anthrapyrazole; aromatic ketone; cyclic ketone	antineoplastic agent; c-Jun N-terminal kinase inhibitor; geroprotector
4-(alpha-(4-allyl-2,5-dimethyl-1-piperazinyl)-3-methoxybenzyl)-n,n-diethylbenzamide	[no description available]	medium	1	0	diarylmethane
ethyl chloroformate	[no description available]	medium	1	0
glucuronic acid	[no description available]	medium	1	0	D-glucuronic acid	algal metabolite
tremorine	[no description available]	medium	10	0	N-alkylpyrrolidine
thiosulfates	[no description available]	medium	1	0	divalent inorganic anion; sulfur oxide; sulfur oxoanion	human metabolite
beta-endorphin	[no description available]	medium	10	1
hydrogen carbonate	[no description available]	medium	6	0	carbon oxoanion	cofactor; Escherichia coli metabolite; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite
nipecotic acid	[no description available]	medium	1	0	beta-amino acid; piperidinemonocarboxylic acid
pipecolic acid	[no description available]	medium	1	0	piperidinemonocarboxylic acid
proline	[no description available]	medium	2	0	amino acid zwitterion; glutamine family amino acid; L-alpha-amino acid; proline; proteinogenic amino acid	algal metabolite; compatible osmolytes; Escherichia coli metabolite; micronutrient; mouse metabolite; nutraceutical; Saccharomyces cerevisiae metabolite
adtn	[no description available]	medium	2	0
dihydroalprenolol	[no description available]	medium	49	1
4-butyrolactone	[no description available]	medium	1	0	butan-4-olide	metabolite; neurotoxin
s-adenosylmethionine	[no description available]	medium	4	1	organic cation; sulfonium compound	coenzyme; cofactor; human metabolite; micronutrient; Mycoplasma genitalium metabolite; nutraceutical; Saccharomyces cerevisiae metabolite
lycorenine	[no description available]	medium	1	0	alkaloid
quinazolines	[no description available]	medium	5	0	azaarene; mancude organic heterobicyclic parent; ortho-fused heteroarene; quinazolines
evadyne	[no description available]	medium	1	0	organic tricyclic compound
diethazine	[no description available]	medium	1	0	phenothiazines
nordefrin	[no description available]	medium	8	0	catecholamine
azapetine	[no description available]	medium	1	0	benzazepine
dimethylphenylpiperazinium iodide	[no description available]	medium	9	0	N-arylpiperazine; organic iodide salt; piperazinium salt; quaternary ammonium salt	nicotinic acetylcholine receptor agonist
hemicholinium 3	[no description available]	medium	3	0
metapramine	[no description available]	medium	2	1	dibenzooxazepine
(4-(m-chlorophenylcarbamoyloxy)-2-butynyl)trimethylammonium chloride	[no description available]	medium	2	0
femoxetine	[no description available]	medium	4	1	piperidines
7,8-dichloro-1,2,3,4-tetrahydroisoquinoline	[no description available]	medium	1	0	isoquinolines; organochlorine compound
substance p	[no description available]	medium	11	0	peptide	neurokinin-1 receptor agonist; neurotransmitter; vasodilator agent
vanilmandelic acid	[no description available]	medium	8	2	2-hydroxy monocarboxylic acid; aromatic ether; phenols	human metabolite
befuraline	[no description available]	medium	3	0
perhydrohistrionicotoxin	[no description available]	medium	1	0
bucladesine	[no description available]	medium	6	0	3',5'-cyclic purine nucleotide
metanephrine	[no description available]	medium	11	0	catecholamine
methylazoxymethanol acetate	[no description available]	medium	1	0	azoxy compound
iodohydroxybenzylpindolol	[no description available]	medium	1	0
n(6)-cyclohexyladenosine	[no description available]	medium	2	0
6-hydroxydopa	[no description available]	medium	3	0	non-proteinogenic alpha-amino acid
quipazine	[no description available]	medium	8	0	piperazines; pyridines
lypressin	[no description available]	medium	2	0	cyclic peptide
clovoxamine	[no description available]	medium	2	0	5-methoxyvalerophenone O-(2-aminoethyl)oxime; monochlorobenzenes	antidepressant
4-hydroxydebrisoquin	[no description available]	medium	2	0	carboxamidine; isoquinolines; secondary alcohol	metabolite
imidazole	[no description available]	medium	1	0	imidazole
angiotensin i	[no description available]	medium	3	0	angiotensin; peptide zwitterion	human metabolite; neurotransmitter agent
saralasin	[no description available]	medium	4	0	oligopeptide
desmethylmaprotiline	[no description available]	medium	1	0	anthracenes
desmethylclomipramine	[no description available]	medium	3	0	dibenzoazepine
methyl iodide	[no description available]	medium	1	0	iodomethanes; methyl halides	fumigant insecticide
dimethyl sulfoxide	[no description available]	medium	3	0	sulfoxide; volatile organic compound	alkylating agent; antidote; Escherichia coli metabolite; geroprotector; MRI contrast agent; non-narcotic analgesic; polar aprotic solvent; radical scavenger
egyt 475	[no description available]	medium	1	0	aromatic carboxylic acid; pyridinemonocarboxylic acid
binedaline	[no description available]	medium	1	0
10-hydroxynortriptyline	[no description available]	medium	1	0
xylamine	[no description available]	medium	7	0
tropolone	[no description available]	medium	6	0	alpha-hydroxy ketone; cyclic ketone; enol	bacterial metabolite; fungicide; toxin
desmethyldoxepin	[no description available]	medium	3	0	desmethyldoxepin
3-methoxy-4-hydroxyphenylglycol sulfate	[no description available]	medium	4	0	alcohol; phenols
4-(5,6-dimethyl-2-benzofuranyl)piperidine	[no description available]	medium	1	0
12-deoxyphorbolphenylacetate	[no description available]	medium	1	0
thromboxane b2	[no description available]	medium	1	0	thromboxanes B	human metabolite; mouse metabolite
phorbols	[no description available]	medium	1	0	diterpene; terpenoid fundamental parent
cathinone	[no description available]	medium	1	0	2-aminopropiophenone; monoamine alkaloid	central nervous system stimulant; psychotropic drug
sodium oxybate	[no description available]	medium	1	0
alpha-aminopyridine	[no description available]	medium	1	0
veratridine	[no description available]	medium	8	0
org 6582	[no description available]	medium	2	0
enflurane	[no description available]	medium	1	0	ether; organochlorine compound; organofluorine compound	anaesthetic
ammonium acetate	[no description available]	medium	2	0	acetate salt; ammonium salt	buffer; food acidity regulator
dipyrone	[no description available]	medium	1	0	organic sodium salt	anti-inflammatory agent; antipyretic; antirheumatic drug; cyclooxygenase 3 inhibitor; non-narcotic analgesic; peripheral nervous system drug; prodrug
nitrites	[no description available]	medium	2	0	monovalent inorganic anion; nitrogen oxoanion; reactive nitrogen species	human metabolite
metaclazepam	[no description available]	medium	1	1	benzodiazepine
n-n-propylnorapomorphine	[no description available]	medium	1	0
azaphen	[no description available]	medium	1	0
metralindole	[no description available]	medium	1	0	beta-carbolines
dita	[no description available]	medium	1	0
deoxyglucose	[no description available]	medium	8	0
indazoles	[no description available]	medium	1	0	indazole
1-(3-(dimethylamino)propyl)-5-methyl-3- phenyl-1h-indazole	[no description available]	medium	1	0
2-amino-5,6-dihydroxytetralin	[no description available]	medium	1	0
enkephalin, methionine	[no description available]	medium	1	0
3-mercaptopropionic acid	[no description available]	medium	1	0	mercaptopropanoic acid	algal metabolite
butoxybenzyl hyoscyamine	[no description available]	medium	1	0
strophanthidin	[no description available]	medium	1	0	14beta-hydroxy steroid; 19-oxo steroid; 3beta-hydroxy steroid; 5beta-hydroxy steroid; cardenolides; steroid aldehyde
cyanides	[no description available]	medium	10	0	pseudohalide anion	EC 1.9.3.1 (cytochrome c oxidase) inhibitor
ergoline	[no description available]	medium	15	0	diamine; ergoline alkaloid; indole alkaloid fundamental parent; indole alkaloid; organic heterotetracyclic compound
calmidazolium	[no description available]	medium	1	0	imidazolium ion	apoptosis inducer; calmodulin antagonist
oxazoles	[no description available]	medium	6	0	1,3-oxazoles; mancude organic heteromonocyclic parent; monocyclic heteroarene
oxazolidin-2-one	[no description available]	medium	1	0	carbamate ester; oxazolidinone	metabolite
aurintricarboxylic acid	[no description available]	medium	2	0	monohydroxybenzoic acid; quinomethanes; tricarboxylic acid	fluorochrome; histological dye; insulin-like growth factor receptor 1 antagonist
minaprine	[no description available]	medium	2	0	morpholines; pyridazines; secondary amine	antidepressant; antiparkinson drug; cholinergic drug; dopamine uptake inhibitor; serotonin uptake inhibitor
cyamemazine	[no description available]	medium	1	0	phenothiazines
ru 24926	[no description available]	medium	1	0
vasoactive intestinal peptide	[no description available]	medium	1	0
ethoxyresorufin	[no description available]	medium	1	0	phenoxazine
adenosine 5'-methylenediphosphate	[no description available]	medium	1	0	nucleoside diphosphate analogue
2-(4-(2-carboxyethyl)phenethylamino)-5'-n-ethylcarboxamidoadenosine	[no description available]	medium	1	0	adenosines; dicarboxylic acid monoamide; monocarboxylic acid	adenosine A2A receptor agonist; anti-inflammatory agent
1,3-dipropyl-8-cyclopentylxanthine	[no description available]	medium	3	0	oxopurine	adenosine A1 receptor antagonist; EC 3.1.4.* (phosphoric diester hydrolase) inhibitor
adenosine 5'-o-(3-thiotriphosphate)	[no description available]	medium	2	0	nucleoside triphosphate analogue
n(6)-cyclopentyladenosine	[no description available]	medium	2	0
5'-adenylyl (beta,gamma-methylene)diphosphonate	[no description available]	medium	3	0	nucleoside triphosphate analogue
15-hydroxy-11 alpha,9 alpha-(epoxymethano)prosta-5,13-dienoic acid	[no description available]	medium	1	0
bay-k-8644	[no description available]	medium	1	0	(trifluoromethyl)benzenes; C-nitro compound; dihydropyridine; methyl ester
neurotensin	[no description available]	medium	6	0	peptide hormone	human metabolite; mitogen; neurotransmitter; vulnerary
3,4-methylenedioxyamphetamine	[no description available]	medium	3	0	benzodioxoles
2-methyl-5-ht	[no description available]	medium	2	0	tryptamines	serotonergic agonist
pk 11195	[no description available]	medium	1	0	aromatic amide; isoquinolines; monocarboxylic acid amide; monochlorobenzenes	antineoplastic agent
spermidine	[no description available]	medium	1	0	polyazaalkane; triamine	autophagy inducer; fundamental metabolite; geroprotector
philanthotoxin 343	[no description available]	medium	1	0	N-acyl-amino acid
eliprodil	[no description available]	medium	1	0	monochlorobenzenes; monofluorobenzenes; piperidines; secondary alcohol; tertiary amino compound
argiotoxin-636	[no description available]	medium	1	0	N-acyl-amino acid
guanosine triphosphate	[no description available]	medium	6	0	guanosine 5'-phosphate; purine ribonucleoside 5'-triphosphate	Escherichia coli metabolite; mouse metabolite; uncoupling protein inhibitor
adenosine diphosphate ribose	[no description available]	medium	2	0	ADP-sugar	Escherichia coli metabolite; mouse metabolite
y 26763	[no description available]	medium	1	0	1-benzopyran
sq-23377	[no description available]	medium	1	0	cyclic ether; enol; polyunsaturated fatty acid; very long-chain fatty acid	calcium ionophore; metabolite
carbidopa	[no description available]	medium	7	0
nitrophenols	[no description available]	medium	10	1
cilazapril, anhydrous	[no description available]	medium	1	0	dicarboxylic acid monoester; ethyl ester; pyridazinodiazepine	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; prodrug
fg 7142	[no description available]	medium	3	0	beta-carbolines
glycopyrrolate	[no description available]	medium	1	1	organic bromide salt; quaternary ammonium salt
hydroxyl radical	[no description available]	medium	2	0	oxygen hydride; oxygen radical; reactive oxygen species
guanylyl imidodiphosphate	[no description available]	medium	4	0	nucleoside triphosphate analogue
benzoylecgonine	[no description available]	medium	2	0	benzoate ester; tropane alkaloid	epitope; human xenobiotic metabolite; marine xenobiotic metabolite; plant metabolite
sk&f 86466	[no description available]	medium	1	0	benzazepine
2-amino-5-phosphonovalerate	[no description available]	medium	2	0	non-proteinogenic alpha-amino acid	NMDA receptor antagonist
6-cyano-7-nitroquinoxaline-2,3-dione	[no description available]	medium	1	0	quinoxaline derivative
ly 53857	[no description available]	medium	3	0
propargylamine	[no description available]	medium	1	0
thymidine	[no description available]	medium	5	0	pyrimidine 2'-deoxyribonucleoside	Escherichia coli metabolite; human metabolite; metabolite; mouse metabolite
cholestyramine resin	[no description available]	medium	1	0
ru-28362	[no description available]	medium	1	0
dicyclohexylcarbodiimide	[no description available]	medium	1	0	carbodiimide	ATP synthase inhibitor; cross-linking reagent; peptide coupling reagent
janus green	[no description available]	medium	1	0
atractyloside	[no description available]	medium	1	0
almitrine	[no description available]	medium	1	0	piperazines; triamino-1,3,5-triazine	central nervous system stimulant
cromakalim	[no description available]	medium	2	0
ibotenic acid	[no description available]	medium	2	0	non-proteinogenic alpha-amino acid	neurotoxin
talipexole	[no description available]	medium	5	0	azepine
3-((3-cholamidopropyl)dimethylammonium)-1-propanesulfonate	[no description available]	medium	1	0	1,1-diunsubstituted alkanesulfonate
(3h)2-carbomethoxy-3-(4-fluorophenyl)tropane	[no description available]	medium	2	0
1-methyl-4-(2'-aminophenyl)-1,2,3,6-tetrahydropyridine	[no description available]	medium	2	0
enkephalin, d-penicillamine (2,5)-	[no description available]	medium	1	0	heterodetic cyclic peptide	delta-opioid receptor agonist
neuropeptide y, leu(31)-pro(34)-	[no description available]	medium	1	0
neuropeptide y (13-36)	[no description available]	medium	1	0
ym 09151-2	[no description available]	medium	1	0	N-(1-benzyl-2-methylpyrrolidin-3-yl)-5-chloro-2-methoxy-4-(methylamino)benzamide
6-sulfatoxymelatonin	[no description available]	medium	3	1	acetamides
dimyristoylphosphatidylcholine	[no description available]	medium	1	0	1,2-diacyl-sn-glycero-3-phosphocholine; phosphatidylcholine 28:0; tetradecanoate ester	antigen; mouse metabolite
troparil	[no description available]	medium	1	0
chlorisondamine	[no description available]	medium	8	0	isoindoles
cgp 36742	[no description available]	medium	1	0
brofaromine	[no description available]	medium	1	0
mefloquine	[no description available]	medium	1	0
clorazepate dipotassium	[no description available]	medium	2	0	potassium salt	anticonvulsant; anxiolytic drug; GABA modulator; prodrug
azoxymethane	[no description available]	medium	1	0
(76br)-3-bromobenzylguanidine	[no description available]	medium	2	0
beta-amyrin palmitate	[no description available]	medium	1	0
oleanolic acid	[no description available]	medium	1	0	hydroxy monocarboxylic acid; pentacyclic triterpenoid	plant metabolite
4-bromophenacyl bromide	[no description available]	medium	1	0
or486	[no description available]	medium	1	0
diminazene aceturate	[no description available]	medium	1	0	N-acetylglycinate salt	antiparasitic agent; trypanocidal drug
diminazene	[no description available]	medium	1	0	carboxamidine; triazene derivative	antiparasitic agent; trypanocidal drug
melarsoprol	[no description available]	medium	1	0	triazines
l 694247	[no description available]	medium	1	0	tryptamines
p-methoxy-n-methylphenethylamine	[no description available]	medium	3	0	aromatic ether; secondary amino compound	metabolite
iodine	[no description available]	medium	2	0	diatomic iodine	nutrient
ethane	[no description available]	medium	1	0	alkane; gas molecular entity	plant metabolite; refrigerant
gamma-linolenic acid	[no description available]	medium	1	0	linolenic acid; omega-6 fatty acid	human metabolite; mouse metabolite; plant metabolite
bafilomycin a1	[no description available]	medium	1	0	cyclic hemiketal; macrolide antibiotic; oxanes	apoptosis inducer; autophagy inhibitor; bacterial metabolite; EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor; EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor; ferroptosis inhibitor; fungicide; potassium ionophore; toxin
vanadates	[no description available]	medium	2	0	trivalent inorganic anion; vanadium oxoanion	EC 3.1.3.1 (alkaline phosphatase) inhibitor; EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor; EC 3.1.3.41 (4-nitrophenylphosphatase) inhibitor; EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor
pseudococaine	[no description available]	medium	1	0
beta-funaltrexamine	[no description available]	medium	1	0	morphinane alkaloid
tyrosyl-prolyl-tryptophyl-glycinamide	[no description available]	medium	1	0
2,6-dichloro-4-nitrophenol	[no description available]	medium	1	0
phosphoadenosine phosphosulfate	[no description available]	medium	1	0	acyl sulfate; adenosine bisphosphate; purine ribonucleoside bisphosphate	Escherichia coli metabolite; mouse metabolite
cgp 37849	[no description available]	medium	1	0
besipirdine	[no description available]	medium	1	0
eedq	[no description available]	medium	2	0
2h-benzo(a)quinolizin-2-ol, 2-ethyl-1,3,4,6,7,11b-hexahydro-3-isobutyl-9,10-dimethoxy-	[no description available]	medium	3	0
fluorodopa f 18	[no description available]	medium	1	0	(18)F radiopharmaceutical; 6-fluoro-L-dopa
ammonium hydroxide	[no description available]	medium	2	1	azane; gas molecular entity; mononuclear parent hydride	EC 3.5.1.4 (amidase) inhibitor; metabolite; mouse metabolite; neurotoxin; NMR chemical shift reference compound; nucleophilic reagent; refrigerant
4,4-difluoro-4-bora-3a,4a-diaza-s-indacene	[no description available]	medium	3	0	BODIPY compound
triphenyltetrazolium	[no description available]	medium	1	0	organic cation
beta-carboline-3-carboxylic acid methyl ester	[no description available]	medium	1	0	beta-carbolines
7-methyltryptamine	[no description available]	medium	1	0
mercury	[no description available]	medium	1	0	elemental mercury; zinc group element atom	neurotoxin
7,8-(methylenedioxy)-14-hydroxyberbane	[no description available]	medium	1	0
gadolinium	[no description available]	medium	2	0	f-block element atom; lanthanoid atom
galactose	[no description available]	medium	2	0	D-galactose; galactopyranose	Escherichia coli metabolite; mouse metabolite
calyculin a	[no description available]	medium	1	0
adenosine-5'-(n-ethylcarboxamide)	[no description available]	medium	2	0	adenosines; monocarboxylic acid amide	adenosine A1 receptor agonist; adenosine A2A receptor agonist; antineoplastic agent; EC 3.1.4.* (phosphoric diester hydrolase) inhibitor; vasodilator agent
p(1),p(5)-di(adenosine-5'-)pentaphosphate	[no description available]	medium	1	0	organophosphate oxoanion
6-nitroquipazine	[no description available]	medium	3	0	nitro compound; quinolines
pentolinium tartrate	[no description available]	medium	1	0	tartrate salt	antihypertensive agent
ammonium chloride	[no description available]	medium	2	0	ammonium salt; inorganic chloride	ferroptosis inhibitor
brefeldin a	[no description available]	medium	1	0	macrolide antibiotic	Penicillium metabolite
monensin	[no description available]	medium	2	0	cyclic hemiketal; monocarboxylic acid; polyether antibiotic; spiroketal	antifungal agent; coccidiostat; ionophore
s 20928	[no description available]	medium	1	0
1-(3-chlorophenyl)biguanide	[no description available]	medium	1	0	biguanides; monochlorobenzenes
biguanides	[no description available]	medium	1	0	guanidines
medetomidine	[no description available]	medium	1	0	imidazoles
adp beta s	[no description available]	medium	1	0
3-tyramine	[no description available]	medium	1	0	primary amino compound; tyramines	human urinary metabolite; neurotransmitter
t 588	[no description available]	medium	2	0
4-carbethoxyhexafluorobutyryl chloride	[no description available]	medium	1	0
2-amino-4-phosphonobutyric acid	[no description available]	medium	1	0
3,5-dihydroxyphenylglycine	[no description available]	medium	1	0	alpha-amino acid
1-aminoindan-1,5-dicarboxylic acid	[no description available]	medium	1	0
pentazocine	[no description available]	medium	2	0	benzazocine
1-(3,4-dimethoxyphenethyl)-4-(3-phenylpropyl)piperazine dihydrochloride	[no description available]	medium	1	0
concanavalin a	[no description available]	medium	2	0
apyrase	[no description available]	medium	1	0
amifampridine	[no description available]	medium	1	0	aminopyridine
taurine	[no description available]	medium	2	0	amino sulfonic acid; zwitterion	antioxidant; Escherichia coli metabolite; glycine receptor agonist; human metabolite; mouse metabolite; nutrient; radical scavenger; Saccharomyces cerevisiae metabolite
cytochalasin d	[no description available]	medium	1	0
ucn 1028 c	[no description available]	medium	1	0
mycalolide b	[no description available]	medium	1	0
brl 37344	[no description available]	medium	1	0	monocarboxylic acid
ethylisopropylamiloride	[no description available]	medium	3	0	aromatic amine; guanidines; monocarboxylic acid amide; organochlorine compound; pyrazines; tertiary amino compound	anti-arrhythmia drug; neuroprotective agent; sodium channel blocker
propylene carbonate	[no description available]	medium	1	0
methylformamide	[no description available]	medium	1	0	formamides
tolfenamic acid	[no description available]	medium	1	0	aminobenzoic acid; organochlorine compound; secondary amino compound	EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; EC 2.7.1.33 (pantothenate kinase) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug
propane	[no description available]	medium	1	0	alkane; gas molecular entity	food propellant
formamide	[no description available]	medium	1	0	carboximidic acid; formamides; monocarboxylic acid amide; one-carbon compound	solvent
carbonates	[no description available]	medium	2	1	carbon oxoanion
zaprinast	[no description available]	medium	1	0	triazolopyrimidines
bisbenzimidazole	[no description available]	medium	1	0	bibenzimidazole; N-methylpiperazine	anthelminthic drug; fluorochrome
brl 44408	[no description available]	medium	3	0
ar-c239	[no description available]	medium	3	0	piperazines
r 59949	[no description available]	medium	1	0	diarylmethane
methacycline	[no description available]	medium	2	0	1,2-diglyceride
u 73122	[no description available]	medium	1	0	aromatic ether; aza-steroid; maleimides	EC 3.1.4.11 (phosphoinositide phospholipase C) inhibitor
setoperone	[no description available]	medium	1	0
fluorodeoxyglucose f18	[no description available]	medium	1	0	2-deoxy-2-((18)F)fluoro-D-glucose; 2-deoxy-2-fluoro-aldehydo-D-glucose
3-(2-hydroxy-4-(1,1-dimethylheptyl)phenyl)-4-(3-hydroxypropyl)cyclohexanol	[no description available]	medium	1	0	alkylbenzene; ring assembly
cadmium	[no description available]	medium	2	0	cadmium molecular entity; zinc group element atom
mtt formazan	[no description available]	medium	1	0
formazans	[no description available]	medium	1	0
gramicidin a	[no description available]	medium	1	0
nigericin	[no description available]	medium	1	0	polycyclic ether	antibacterial agent; antimicrobial agent; bacterial metabolite; potassium ionophore
1,1-difluoroethylene	[no description available]	medium	1	0	olefinic compound; organofluorine compound
acrylic acid	[no description available]	medium	1	0	alpha,beta-unsaturated monocarboxylic acid	metabolite
sodium salicylate	[no description available]	medium	2	0	organic molecular entity
triethyltin	[no description available]	medium	1	0
4,4'-diisothiocyanostilbene-2,2'-disulfonic acid	[no description available]	medium	1	0
trimethyltin	[no description available]	medium	1	0
5,7-dichlorokynurenic acid	[no description available]	medium	1	0	quinolines
potassium dichromate	[no description available]	medium	1	0	potassium salt	allergen; oxidising agent; sensitiser
ammonium metavanadate	[no description available]	medium	1	0
6-methoxytryptoline	[no description available]	medium	1	0
methyl 6,7-dimethoxy-4-ethyl-beta-carboline-3-carboxylate	[no description available]	medium	1	0	beta-carbolines
sodium cyanide	[no description available]	medium	1	0	cyanide salt; one-carbon compound; sodium salt	EC 1.15.1.1 (superoxide dismutase) inhibitor
8-(n,n-diethylamino)octyl-3,4,5-trimethoxybenzoate	[no description available]	medium	1	0	trihydroxybenzoic acid
cp 154526	[no description available]	medium	1	0
s-nitrosocysteine	[no description available]	medium	2	0	L-cysteine derivative; nitrosothio compound	hematologic agent; platelet aggregation inhibitor; vasodilator agent
nickel	[no description available]	medium	1	0	metal allergen; nickel group element atom	epitope; micronutrient
cysteine	[no description available]	medium	2	0	cysteinium	fundamental metabolite
s-nitro-n-acetylpenicillamine	[no description available]	medium	1	0
cizolirtine	[no description available]	medium	1	0
cobalt	[no description available]	medium	4	0	cobalt group element atom; metal allergen	micronutrient
cobaltous chloride	[no description available]	medium	1	0	cobalt salt; inorganic chloride	allergen; calcium channel blocker; sensitiser; two-colour indicator
methylmercuric chloride	[no description available]	medium	1	0	chlorine molecular entity; mercury coordination entity; one-carbon compound
mercuric chloride	[no description available]	medium	1	0	mercury coordination entity	sensitiser
benzamil	[no description available]	medium	1	0	guanidines; pyrazines
n-n-propyl-n-phenylethyl-4(3-hydroxyphenyl)ethylamine hydrochloride	[no description available]	medium	1	0
thiamylal	[no description available]	medium	1	0	barbiturates; organosulfur compound	sedative
tetrindole	[no description available]	medium	1	0	racemate	antidepressant; EC 1.4.3.4 (monoamine oxidase) inhibitor; serotonergic agonist
triiodothyronine, reverse	[no description available]	medium	3	0	3,3',5'-triiodothyronine; amino acid zwitterion
2-aminobicyclo(2,2,1)heptane-2-carboxylic acid	[no description available]	medium	1	0	monoterpenoid
2,3-dihydroxybenzoic acid	[no description available]	medium	1	0	dihydroxybenzoic acid	human xenobiotic metabolite; plant metabolite
malondialdehyde	[no description available]	medium	1	0	dialdehyde	biomarker
acetylcarnitine	[no description available]	medium	2	0	O-acylcarnitine	human metabolite
norsalsolinol	[no description available]	medium	1	0	isoquinolinol	animal metabolite; apoptosis inducer; human metabolite; marine metabolite
saclofen	[no description available]	medium	1	0	organochlorine compound
technetium tc 99m sestamibi	[no description available]	medium	1	0
nocistatin	[no description available]	medium	1	0
cosyntropin	[no description available]	medium	2	0
3,4-dihydroxymandelic acid	[no description available]	medium	3	0	2-hydroxy monocarboxylic acid; catechols	antioxidant; drug metabolite; human metabolite; mouse metabolite
bdp 12	[no description available]	medium	1	0	N-acylpiperidine
aniracetam	[no description available]	medium	1	0	N-acylpyrrolidine; pyrrolidin-2-ones
cytidine	[no description available]	medium	1	0	cytidines	Escherichia coli metabolite; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite
cytidine diphosphate choline	[no description available]	medium	1	0	nucleotide-(amino alcohol)s; phosphocholines	human metabolite; mouse metabolite; neuroprotective agent; psychotropic drug; Saccharomyces cerevisiae metabolite
perhexiline maleate	[no description available]	medium	1	0
leustroducsin b	[no description available]	medium	1	0
perazine	[no description available]	medium	4	0	N-alkylpiperazine; N-methylpiperazine; phenothiazines	dopaminergic antagonist; phenothiazine antipsychotic drug
carbon monoxide	[no description available]	medium	4	0	carbon oxide; gas molecular entity; one-carbon compound	biomarker; EC 1.9.3.1 (cytochrome c oxidase) inhibitor; human metabolite; ligand; metabolite; mitochondrial respiratory-chain inhibitor; mouse metabolite; neurotoxin; neurotransmitter; P450 inhibitor; probe; signalling molecule; vasodilator agent
st 91	[no description available]	medium	1	0	substituted aniline
pyrithiamine	[no description available]	medium	1	0
medazepam	[no description available]	medium	1	0	organic molecular entity
n,n-dimethyltryptamine	[no description available]	medium	3	0	tryptamine alkaloid; tryptamines
oligomycins	[no description available]	medium	2	0
etoperidone	[no description available]	medium	2	0	piperazines
deoxycholic acid	[no description available]	medium	1	0	bile acid; C24-steroid; dihydroxy-5beta-cholanic acid	human blood serum metabolite
methyl chloride	[no description available]	medium	1	0	chloromethanes; methyl halides	marine metabolite; mutagen; refrigerant
adenosine monophosphate	[no description available]	medium	4	0	adenosine 5'-phosphate; purine ribonucleoside 5'-monophosphate	adenosine A1 receptor agonist; cofactor; EC 3.1.3.1 (alkaline phosphatase) inhibitor; EC 3.1.3.11 (fructose-bisphosphatase) inhibitor; fundamental metabolite; micronutrient; nutraceutical
deoxyepinephrine	[no description available]	medium	2	0	catecholamine
levobunolol	[no description available]	medium	1	0	aromatic ether; cyclic ketone; propanolamine	antiglaucoma drug; beta-adrenergic antagonist
3-methoxy-4-hydroxyphenylethanol	[no description available]	medium	2	0	methoxybenzenes; phenols
ethoxyquin	[no description available]	medium	1	0	aromatic ether; quinolines	antifungal agrochemical; food antioxidant; genotoxin; geroprotector; herbicide; Hsp90 inhibitor; neuroprotective agent; UDP-glucuronosyltransferase activator
allylamine	[no description available]	medium	2	0	alkylamine
thiourea	[no description available]	medium	3	0	one-carbon compound; thioureas; ureas	antioxidant; chromophore
metiamide	[no description available]	medium	1	0	imidazoles
burimamide	[no description available]	medium	1	0	imidazoles
thiothixene	[no description available]	medium	3	0	thioxanthenes
phenylthiazolylthiourea	[no description available]	medium	2	0
antimycin a	[no description available]	medium	1	0	amidobenzoic acid
cyclazocine	[no description available]	medium	4	0
spiradoline	[no description available]	medium	1	0
inositol 1-phosphate	[no description available]	medium	2	0
diosmin	[no description available]	medium	1	0	dihydroxyflavanone; disaccharide derivative; glycosyloxyflavone; monomethoxyflavone; rutinoside	anti-inflammatory agent; antioxidant
diosmetin	[no description available]	medium	1	0	3'-hydroxyflavonoid; monomethoxyflavone; trihydroxyflavone	angiogenesis inhibitor; anti-inflammatory agent; antineoplastic agent; antioxidant; apoptosis inducer; bone density conservation agent; cardioprotective agent; plant metabolite; tropomyosin-related kinase B receptor agonist; vasodilator agent
2'-hydroxy-5,9-dimethyl-2-allyl-6,7-benzomorphan	[no description available]	medium	2	0
phenazocine	[no description available]	medium	3	0
preclamol	[no description available]	medium	2	0
tenocyclidine	[no description available]	medium	3	0	piperidines; tertiary amino compound; thiophenes	central nervous system stimulant; hallucinogen; neuroprotective agent; NMDA receptor antagonist
somatostatin, tyr(11)-	[no description available]	medium	1	0
cgs 12066b	[no description available]	medium	1	0	maleate salt	prodrug; serotonergic agonist
flesinoxan	[no description available]	medium	1	0
sch 23982	[no description available]	medium	1	0
propylene glycol	[no description available]	medium	1	0	glycol; propane-1,2-diols	allergen; human xenobiotic metabolite; mouse metabolite; protic solvent
3-(2-carboxypiperazin-4-yl)propyl-1-phosphonic acid	[no description available]	medium	2	0
acid phosphatase	[no description available]	medium	2	0
iodoacetic acid	[no description available]	medium	3	0	haloacetic acid; organoiodine compound	alkylating agent
4-phenyl-1,2,3,4-tetrahydroisoquinoline	[no description available]	medium	1	0	isoquinolines
tert-butylhydroperoxide	[no description available]	medium	1	0	alkyl hydroperoxide	antibacterial agent; oxidising agent
glycerylphosphorylcholine	[no description available]	medium	1	0	glycerophosphocholine
isoflurophate	[no description available]	medium	2	0	dialkyl phosphate
salicylhydroxamic acid	[no description available]	medium	1	0	hydroxamic acid; phenols	antibacterial drug; EC 1.11.2.2 (myeloperoxidase) inhibitor; EC 3.5.1.5 (urease) inhibitor; trypanocidal drug
isometamidium chloride	[no description available]	medium	1	0	organic molecular entity
ro 41-0960	[no description available]	medium	1	0
nitecapone	[no description available]	medium	1	0	hydroxycinnamic acid
3-methoxytyramine	[no description available]	medium	2	0	monomethoxybenzene; phenols; phenylethylamine; primary amino compound	biomarker; human blood serum metabolite; human urinary metabolite
desmethylmianserin	[no description available]	medium	1	0	dibenzooxazepine
enkephalin, leucine-2-alanine	[no description available]	medium	2	0
etorphine	[no description available]	medium	2	0
ethylketocyclazocine	[no description available]	medium	3	0
bicuculline methiodide	[no description available]	medium	1	0
cgp 35348	[no description available]	medium	1	0
1-(1-(2-benzo(b)thienyl)cyclohexyl)piperidine	[no description available]	medium	1	0	1-benzothiophenes; piperidines; tertiary amino compound	dopamine uptake inhibitor
diphenylhexatriene	[no description available]	medium	1	0	alkatriene	fluorochrome
gepirone	[no description available]	medium	1	0	N-arylpiperazine
atrial natriuretic factor	[no description available]	medium	1	0	polypeptide
vesamicol	[no description available]	medium	1	0	piperidines
muscarine	[no description available]	medium	1	0	monosaccharide
cholecystokinin	[no description available]	medium	3	0
rubidium	[no description available]	medium	2	0	alkali metal atom
rubidium chloride	[no description available]	medium	1	0	inorganic chloride; rubidium molecular entity	antidepressant; biomarker
tartrazine	[no description available]	medium	5	0
3-propylamino-5-hydroxychroman	[no description available]	medium	1	0
cyanopindolol	[no description available]	medium	1	0	indoles
quinolinic acid	[no description available]	medium	1	0	pyridinedicarboxylic acid	Escherichia coli metabolite; human metabolite; mouse metabolite; NMDA receptor agonist
3-iodopindolol	[no description available]	medium	3	0
calcimycin	[no description available]	medium	1	0	benzoxazole
nafenodone	[no description available]	medium	1	0
zinterol	[no description available]	medium	2	0
ethoxyidazoxan	[no description available]	medium	1	0
alpha-fluoromethylhistidine	[no description available]	medium	1	0
ro 11-2933	[no description available]	medium	1	0
hexamethonium	[no description available]	medium	3	0	quaternary ammonium salt
1-(2-(diphenylmethoxy)ethyl)-4-(3-phenyl-2-propenyl)piperazine	[no description available]	medium	2	0
naxagolide	[no description available]	medium	1	0	organic heterotricyclic compound; phenols; tertiary amino compound	anticonvulsant; antiparkinson drug; dopamine agonist
n,n,n',n'-tetramethylethylenediamine	[no description available]	medium	1	0	ethylenediamine derivative	catalyst; chelator
desmethylsertraline	[no description available]	medium	1	0
2-(2-aminoethyl)pyridine	[no description available]	medium	1	0	aminoalkylpyridine; primary amine	histamine agonist; metabolite
2-(2-aminoethyl)thiazole	[no description available]	medium	1	0	1,3-thiazoles
thiorphan	[no description available]	medium	1	0	N-acyl-amino acid
caseins	[no description available]	medium	1	0
luzindole	[no description available]	medium	1	0	acetamides; indoles	melatonin receptor antagonist
dantrolene	[no description available]	medium	1	0	hydrazone; imidazolidine-2,4-dione	muscle relaxant; neuroprotective agent; ryanodine receptor antagonist
2-fluorodopamine	[no description available]	medium	2	0
3-n-methylspiperone	[no description available]	medium	1	0	aromatic ketone
org gc 94	[no description available]	medium	1	0
angiotensinogen	[no description available]	medium	1	0
valine	[no description available]	medium	2	0	L-alpha-amino acid zwitterion; L-alpha-amino acid; proteinogenic amino acid; pyruvate family amino acid; valine	algal metabolite; Escherichia coli metabolite; human metabolite; micronutrient; mouse metabolite; nutraceutical; Saccharomyces cerevisiae metabolite
mannose	[no description available]	medium	1	0	D-aldohexose; D-mannose; mannopyranose	metabolite
ici 63197	[no description available]	medium	1	0	triazolopyrimidines
hydrogen	[no description available]	medium	2	0	elemental hydrogen; elemental molecule; gas molecular entity	antioxidant; electron donor; food packaging gas; fuel; human metabolite
quisqualic acid	[no description available]	medium	1	0	non-proteinogenic alpha-amino acid
norfenefrine	[no description available]	medium	1	0	phenols
1-(5-isoquinolinesulfonyl)-2-methylpiperazine	[no description available]	medium	1	0	isoquinolines; N-sulfonylpiperazine	EC 2.7.11.13 (protein kinase C) inhibitor
kynurenine	[no description available]	medium	1	0	aromatic ketone; non-proteinogenic alpha-amino acid; substituted aniline	human metabolite
1-hydroxy-3-amino-2-pyrrolidone	[no description available]	medium	1	0
dibenzylchlorethamine	[no description available]	medium	5	0
2-phenylpyrazolo(4,3-c)quinolin-3(5h)-one	[no description available]	medium	1	0
u 0521	[no description available]	medium	2	0	acetophenones
19-hydroxy-4-androstene-3,17-dione	[no description available]	medium	1	0	17-oxo steroid; 19-hydroxy steroid; 3-oxo steroid; androstanoid	mouse metabolite
lisuride	[no description available]	medium	1	0	monocarboxylic acid amide	antidyskinesia agent; antiparkinson drug; dopamine agonist; serotonergic agonist
sodium fluoride	[no description available]	medium	1	0	fluoride salt	mutagen
beta-escin	[no description available]	medium	1	0
durapatite	[no description available]	medium	1	0
u 78753e	[no description available]	medium	1	0
homocysteic acid	[no description available]	medium	1	0	homocysteic acid	NMDA receptor agonist
sufoxazine	[no description available]	medium	1	0
norfenfluramine	[no description available]	medium	1	0	amphetamines
methacholine chloride	[no description available]	medium	1	0	quaternary ammonium salt
bis(4-methyl-1-homopiperazinylthiocarbonyl)disulfide	[no description available]	medium	3	0
dynorphins	[no description available]	medium	1	0
mr 2266	[no description available]	medium	1	0
flupenthixol decanoate	[no description available]	medium	1	0
gaboxadol	[no description available]	medium	2	0	oxazole
dixyrazine	[no description available]	medium	1	1	phenothiazines
ergonovine	[no description available]	medium	1	0	ergot alkaloid; monocarboxylic acid amide; organic heterotetracyclic compound; primary alcohol; secondary amino compound; tertiary amino compound	diagnostic agent; fungal metabolite; oxytocic; toxin
digitonin	[no description available]	medium	1	0
4, alpha-dimethyl-3-tyramine	[no description available]	medium	1	0
2-(n,n-dimethylamino)-6,7-dihydroxytetralin	[no description available]	medium	1	0
adrenocorticotropic hormone	[no description available]	medium	1	0
physostigmine salicylate	[no description available]	medium	1	0	azaheterocycle salicylate salt; salicylates
1-(2-(4-aminophenyl)ethyl)-4-(3-trifluoromethylphenyl)piperazine	[no description available]	medium	1	0	(trifluoromethyl)benzenes; N-alkylpiperazine; N-arylpiperazine; primary arylamine; substituted aniline	geroprotector; serotonergic agonist
impromidine	[no description available]	medium	1	0
progabide	[no description available]	medium	2	0	diarylmethane
5-hydroxytryptoline	[no description available]	medium	1	0	beta-carbolines	metabolite
tryptoline	[no description available]	medium	1	0	beta-carbolines
5-methoxytryptoline	[no description available]	medium	1	0
ciramadol	[no description available]	medium	1	0	cyclohexanols
beta-carboline-3-carboxylic acid ethyl ester	[no description available]	medium	1	0	beta-carbolines
pyro(l-alpha-aminoadipyl)-l-histidyl-l-thiazolidine-4-carboxamide	[no description available]	medium	1	0
thiazolidines	[no description available]	medium	1	0	thiazolidine
exp561	[no description available]	medium	1	0
mofegiline	[no description available]	medium	1	0
beta-fluoromethylene-3-tyrosine	[no description available]	medium	1	0
amezinium	[no description available]	medium	1	0	aromatic ether; primary arylamine; pyridazinium ion	adrenergic uptake inhibitor; antihypotensive agent; EC 1.4.3.4 (monoamine oxidase) inhibitor; sympathomimetic agent
norcocaine	[no description available]	medium	1	0	benzoate ester
ecgonine	[no description available]	medium	1	0	tropane alkaloid
ro 15-4513	[no description available]	medium	1	0	organic heterotricyclic compound; organonitrogen heterocyclic compound
azides	[no description available]	medium	1	0	pseudohalide anion	mitochondrial respiratory-chain inhibitor
kynuramine	[no description available]	medium	1	0	kynurenamines; primary amino compound	metabolite
felypressin	[no description available]	medium	3	0	heterodetic cyclic peptide	vasoconstrictor agent; vasopressin receptor agonist
dothiepin hydrochloride	[no description available]	medium	2	0	dothiepin
1,2-naphthoquinone	[no description available]	medium	1	0	1,2-naphthoquinones	aryl hydrocarbon receptor agonist; carcinogenic agent
naphthoquinones	[no description available]	medium	1	0
cesium	[no description available]	medium	1	0	alkali metal atom
cesium chloride	[no description available]	medium	1	0	inorganic caesium salt; inorganic chloride	phase-transfer catalyst; vasoconstrictor agent
3-(4-(4-phenyl-1,2,3,6-tetrahydropyridyl-1)-butyl)indole	[no description available]	medium	1	0
morphinans	[no description available]	medium	3	0	isoquinoline alkaloid fundamental parent; morphinane alkaloid
norchlorpromazine	[no description available]	medium	1	0	phenothiazines
benzo(a)pyrene 7,8-dihydrodiol	[no description available]	medium	1	0	pyrenes
losulazine hydrochloride	[no description available]	medium	1	0
ciclazindol	[no description available]	medium	1	1
deacetyldiltiazem	[no description available]	medium	1	0	benzothiazepine
clopenthixol	[no description available]	medium	1	0	N-alkylpiperazine; primary alcohol; thioxanthenes	alpha-adrenergic antagonist; dopaminergic antagonist; first generation antipsychotic; H1-receptor antagonist; serotonergic antagonist
cytochalasin b	[no description available]	medium	1	0	cytochalasin; lactam; lactone; organic heterotricyclic compound	actin polymerisation inhibitor; metabolite; mycotoxin; platelet aggregation inhibitor
bromochloroacetic acid	[no description available]	medium	1	0	2-bromocarboxylic acid; monocarboxylic acid; organochlorine compound
chloralose	[no description available]	medium	2	0
echothiophate iodide	[no description available]	medium	1	0	iodide salt; quaternary ammonium salt	antiglaucoma drug; EC 3.1.1.8 (cholinesterase) inhibitor; miotic
valerates	[no description available]	medium	3	0	short-chain fatty acid anion; straight-chain saturated fatty acid anion	plant metabolite
methaqualone	[no description available]	medium	1	0	quinazolines	GABA agonist; sedative
1-anilino-8-naphthalenesulfonate	[no description available]	medium	2	0	aminonaphthalene; naphthalenesulfonic acid	fluorescent probe
bromide	[no description available]	medium	2	0	halide anion; monoatomic bromine
methylene blue	[no description available]	medium	1	0	organic chloride salt	acid-base indicator; antidepressant; antimalarial; antimicrobial agent; antioxidant; cardioprotective agent; EC 1.4.3.4 (monoamine oxidase) inhibitor; EC 3.1.1.8 (cholinesterase) inhibitor; EC 4.6.1.2 (guanylate cyclase) inhibitor; fluorochrome; histological dye; neuroprotective agent; physical tracer
phloretin	[no description available]	medium	1	0	dihydrochalcones	antineoplastic agent; plant metabolite
fluorides	[no description available]	medium	1	0	halide anion; monoatomic fluorine
bemegride	[no description available]	medium	1	0	piperidones
sodium dodecyl sulfate	[no description available]	medium	1	0	organic sodium salt	detergent; protein denaturant
nitrates	[no description available]	medium	2	0	monovalent inorganic anion; nitrogen oxoanion; reactive nitrogen species
iodine	[no description available]	medium	1	0	halide anion; monoatomic iodine	human metabolite
chlorates	[no description available]	medium	1	0	chlorine oxoanion; monovalent inorganic anion
chloral hydrate	[no description available]	medium	3	0	aldehyde hydrate; ethanediol; organochlorine compound	general anaesthetic; mouse metabolite; sedative; xenobiotic
sarin	[no description available]	medium	1	0	fluorine molecular entity; phosphinic ester
alkenes	[no description available]	medium	1	0
fluorine	[no description available]	medium	3	0	diatomic fluorine; gas molecular entity	NMR chemical shift reference compound
carbonic acid	[no description available]	medium	1	0	carbon oxoacid; chalcocarbonic acid	mouse metabolite
coenzyme a	[no description available]	medium	1	0	adenosine 3',5'-bisphosphate	coenzyme; Escherichia coli metabolite; mouse metabolite
paraldehyde	[no description available]	medium	2	0	trioxane	sedative
xanthenes	[no description available]	medium	1	0	xanthene
dithiothreitol	[no description available]	medium	1	0	1,4-dimercaptobutane-2,3-diol; butanediols; dithiol; glycol; thiol	chelator; human metabolite; reducing agent
ornithine	[no description available]	medium	1	0	non-proteinogenic L-alpha-amino acid; ornithine	algal metabolite; hepatoprotective agent; mouse metabolite
galactose	[no description available]	medium	1	0
potassium permanganate	[no description available]	medium	1	0
hydrochloric acid	[no description available]	medium	1	0	chlorine molecular entity; gas molecular entity; hydrogen halide; mononuclear parent hydride	mouse metabolite
pempidine	[no description available]	medium	1	0	piperidines
s,n,n'-tripropylthiocarbamate	[no description available]	medium	20	0	tertiary amine
fomesafen	[no description available]	medium	27	0	aromatic ether; C-nitro compound; monochlorobenzenes; N-sulfonylcarboxamide; organofluorine compound; phenols	agrochemical; EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor; herbicide
hypericum	[no description available]	medium	3	0	penicillanic acids
apnea	[no description available]	medium	1	0	purine nucleoside
isomethyleugenol	[no description available]	medium	26	0	isomethyleugenol
sabinene	[no description available]	medium	1	0	thujene	plant metabolite
jaw	[no description available]	medium	2	0	indolecarboxamide
sodium ethylxanthate	[no description available]	medium	1	0
nociceptin	[no description available]	medium	1	0	organic molecular entity; polypeptide	human metabolite; rat metabolite
phenylephrine hydrochloride	[no description available]	medium	1	0	hydrochloride
humulene	[no description available]	medium	3	0	alpha-humulene
eye	[no description available]	medium	1	0
4-methoxyamphetamine	[no description available]	medium	1	0
trolamine salicylate	[no description available]	medium	1	0
tramadol hydrochloride	[no description available]	low	0	0	hydrochloride	adrenergic uptake inhibitor; antitussive; capsaicin receptor antagonist; delta-opioid receptor agonist; kappa-opioid receptor agonist; mu-opioid receptor agonist; muscarinic antagonist; nicotinic antagonist; NMDA receptor antagonist; opioid analgesic; serotonergic antagonist; serotonin uptake inhibitor
sertraline hydrochloride	[no description available]	low	0	0	hydrochloride	antidepressant; serotonin uptake inhibitor
dexfenfluramine hydrochloride	[no description available]	low	0	0	fenfluramine hydrochloride	appetite depressant; serotonergic agonist; serotonin uptake inhibitor
fluoxetine	[no description available]	low	0	0	N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine	antidepressant; serotonin uptake inhibitor
(R)-fluoxetine	[no description available]	low	0	0	N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine	antidepressant; serotonin uptake inhibitor
noribogaine	[no description available]	medium	0	0	monoterpenoid indole alkaloid; organic heteropentacyclic compound; secondary amino compound; tertiary amino compound	kappa-opioid receptor agonist; NMDA receptor antagonist; psychotropic drug; serotonin uptake inhibitor
ly 367265	[no description available]	low	0	0	dihydropyridine; fluoroindole; tertiary amino compound; thiadiazoloquinoline	antidepressant; geroprotector; serotonergic antagonist; serotonin uptake inhibitor
paroxetine maleate	[no description available]	low	0	0	maleate salt	antidepressant; anxiolytic drug; hepatotoxic agent; P450 inhibitor; serotonin uptake inhibitor
vilazodone hydrochloride	[no description available]	low	0	0	hydrochloride	antidepressant; serotonergic agonist; serotonin uptake inhibitor
(R)-fluoxetine hydrochloride	[no description available]	low	0	0	hydrochloride	antidepressant; serotonin uptake inhibitor
(S)-fluoxetine hydrochloride	[no description available]	low	0	0	hydrochloride	antidepressant; serotonin uptake inhibitor
4-diphenylacetoxy-1,1-dimethylpiperidinium	[no description available]	low	0	0	quaternary ammonium ion	cholinergic antagonist; muscarinic antagonist
methdilazine	[no description available]	low	0	0	N-alkylpyrrolidine; phenothiazines	antipruritic drug; cholinergic antagonist; histamine antagonist
alverine citrate	[no description available]	low	0	0	citrate salt; organoammonium salt	antispasmodic drug; cholinergic antagonist
diphenylpyraline hydrochloride	[no description available]	low	0	0	hydrochloride	cholinergic antagonist; H1-receptor antagonist
cyclizine hydrochloride	[no description available]	low	0	0	hydrochloride	antiemetic; central nervous system depressant; cholinergic antagonist; H1-receptor antagonist
3alpha-hydroxy-4alpha-methylergosta-8,24(28)-dien-7,11-dione-26-oic acid	[no description available]	low	0	0	11-oxo steroid; 3alpha-hydroxy steroid; 7-oxo steroid; monocarboxylic acid; steroid acid	antineoplastic agent; cholinergic antagonist; metabolite; serotonergic antagonist
setiptiline	[no description available]	low	0	0	tertiary amino compound; tetracyclic antidepressant	alpha-adrenergic antagonist; serotonergic antagonist
cleistanthin b	[no description available]	low	0	0	beta-D-glucoside; cleistanthins; monosaccharide derivative	alpha-adrenergic antagonist; antihypertensive agent; diuretic
raubasine	[no description available]	low	0	0	methyl ester; monoterpenoid indole alkaloid; organic heteropentacyclic compound	alpha-adrenergic antagonist; antihypertensive agent; vasodilator agent
dihydroergocristine monomesylate	[no description available]	low	0	0	methanesulfonate salt	alpha-adrenergic antagonist; geroprotector; vasodilator agent
dapiprazole	[no description available]	low	0	0	N-alkylpiperazine; N-arylpiperazine; pyridines	alpha-adrenergic antagonist; antipsychotic agent; miotic; ophthalmology drug
tamsulosin hydrochloride	[no description available]	low	0	0	hydrochloride	alpha-adrenergic antagonist; antineoplastic agent
demethylmirtazapine	[no description available]	low	0	0	benzazepine; tetracyclic antidepressant	alpha-adrenergic antagonist; anxiolytic drug; H1-receptor antagonist; histamine antagonist; human xenobiotic metabolite; serotonergic antagonist
(2-(2',6'-dimethoxy)phenoxyethylamino)methylbenzodioxan hydrochloride	[no description available]	low	0	0	hydrochloride	alpha-adrenergic antagonist
cleistanthin	[no description available]	low	0	0	cleistanthins; xylose derivative	alpha-adrenergic antagonist; antihypertensive agent; diuretic
bromodiphenhydramine	[no description available]	low	0	0	organobromine compound; tertiary amino compound	antimicrobial agent; H1-receptor antagonist; muscarinic antagonist
emedastine	[no description available]	low	0	0	benzimidazoles	anti-allergic agent; antipruritic drug; H1-receptor antagonist
methapyrilene hydrochloride	[no description available]	low	0	0	hydrochloride	anti-allergic agent; carcinogenic agent; H1-receptor antagonist; sedative
orphenadrine hydrochloride	[no description available]	low	0	0	hydrochloride	antiparkinson drug; H1-receptor antagonist; muscarinic antagonist; muscle relaxant; NMDA receptor antagonist; parasympatholytic
azelastine hydrochloride	[no description available]	low	0	0	hydrochloride	anti-allergic agent; anti-asthmatic drug; bronchodilator agent; EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor; H1-receptor antagonist; platelet aggregation inhibitor
clemizolpenicillin	[no description available]	low	0	0	clemizole(1+) salt	H1-receptor antagonist
tau 284	[no description available]	low	0	0	organosulfonate salt	anti-allergic agent; H1-receptor antagonist
carbinoxamine maleate	[no description available]	low	0	0	maleate salt	anti-allergic agent; antiparkinson drug; H1-receptor antagonist; muscarinic antagonist
triprolidine hydrochloride anhydrous	[no description available]	low	0	0	hydrochloride	H1-receptor antagonist
alcaftadine	[no description available]	low	0	0	aldehyde; imidazobenzazepine; piperidines; tertiary amino compound	anti-allergic agent; H1-receptor antagonist
(S)-carbinoxamine maleate	[no description available]	low	0	0	carbinoxamine maleate	anti-allergic agent; antiparkinson drug; H1-receptor antagonist; muscarinic antagonist
aripiprazole lauroxil	[no description available]	low	0	0	aromatic ether; delta-lactam; dichlorobenzene; dodecanoate ester; N-alkylpiperazine; N-arylpiperazine; quinolone	H1-receptor antagonist; prodrug; second generation antipsychotic; serotonergic agonist
su 11652	[no description available]	low	0	0	olefinic compound; organochlorine compound; oxindoles; pyrrolecarboxamide; tertiary amino compound	EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; EC 3.1.4.12 (sphingomyelin phosphodiesterase) inhibitor
buspirone hydrochloride	[no description available]	low	0	0	hydrochloride	anxiolytic drug; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; sedative; serotonergic agonist
adp-ribosylarginine	[no description available]	low	0	0	L-arginine derivative	EC 3.4.21.26 (prolyl oligopeptidase) inhibitor
7,8-dihydroxyflavone	[no description available]	low	0	0	dihydroxyflavone	antidepressant; antineoplastic agent; antioxidant; plant metabolite; tropomyosin-related kinase B receptor agonist
n-acetylphenylalanine	[no description available]	low	0	0	N-acetyl-amino acid; phenylalanine derivative	antidepressant; metabolite
thymoquinone	[no description available]	low	0	0	1,4-benzoquinones	adjuvant; anti-inflammatory agent; antidepressant; antineoplastic agent; antioxidant; cardioprotective agent; plant metabolite
cyclobenzaprine hydrochloride	[no description available]	low	0	0	hydrochloride	antidepressant; muscle relaxant
8-bromo cyclic adenosine monophosphate	[no description available]	low	0	0	3',5'-cyclic purine nucleotide; adenyl ribonucleotide; organobromine compound	antidepressant; protein kinase agonist
lofepramine hydrochloride	[no description available]	low	0	0	hydrochloride	antidepressant
secoisolariciresinol	[no description available]	low	0	0	secoisolariciresinol	antidepressant; phytoestrogen; plant metabolite
lithium sulfate	[no description available]	low	0	0	metal sulfate	antidepressant
dexamisole	[no description available]	low	0	0	6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole	antidepressant
clomipramine hydrochloride	[no description available]	low	0	0	hydrochloride	anticoronaviral agent; antidepressant; serotonergic antagonist; serotonergic drug
memantine hydrochloride	[no description available]	low	0	0	hydrochloride	antidepressant; antiparkinson drug; dopaminergic agent; neuroprotective agent; NMDA receptor antagonist
eicosapentaenoic acid	[no description available]	low	0	0	icosapentaenoic acid; omega-3 fatty acid	anticholesteremic drug; antidepressant; antineoplastic agent; Daphnia galeata metabolite; fungal metabolite; micronutrient; mouse metabolite; nutraceutical
ANA-12	[no description available]	low	0	0	1-benzothiophenes; caprolactams; secondary carboxamide	antidepressant; anxiolytic drug; tropomyosin-related kinase B receptor antagonist
quercetin 3-o-glucuronide	[no description available]	low	0	0	beta-D-glucosiduronic acid; quercetin O-glycoside	antidepressant; antioxidant; metabolite
trimipramine maleate	[no description available]	low	0	0	maleate salt	antidepressant
lespenefril	[no description available]	low	0	0	alpha-L-rhamnoside; dihydroxyflavone; glycosyloxyflavone; monosaccharide derivative; polyphenol	anti-inflammatory agent; antidepressant; antineoplastic agent; apoptosis inducer; bone density conservation agent; hypoglycemic agent; immunomodulator; plant metabolite
salvianolic acid B	[no description available]	low	0	0	1-benzofurans; catechols; dicarboxylic acid; enoate ester; polyphenol	anti-inflammatory agent; antidepressant; antineoplastic agent; antioxidant; apoptosis inducer; autophagy inhibitor; cardioprotective agent; hepatoprotective agent; hypoglycemic agent; neuroprotective agent; osteogenesis regulator; plant metabolite
protriptyline hydrochloride	[no description available]	low	0	0	hydrochloride	antidepressant
flibanserin	[no description available]	low	0	0	benzimidazoles; N-alkylpiperazine; N-arylpiperazine; organofluorine compound	antidepressant; serotonergic agonist; serotonergic antagonist
vortioxetine	[no description available]	low	0	0	aryl sulfide; N-arylpiperazine	antidepressant; anxiolytic drug; serotonergic agonist; serotonergic antagonist
ginsenoside rb3	[no description available]	low	0	0	12beta-hydroxy steroid; beta-D-glucoside; disaccharide derivative; ginsenoside; tetracyclic triterpenoid	antidepressant; antioxidant; cardioprotective agent; neuroprotective agent; NMDA receptor antagonist; plant metabolite
metiazinic acid	[no description available]	low	0	0	phenothiazines	drug allergen; non-steroidal anti-inflammatory drug
sulfamethoxypyridazine	[no description available]	low	0	0	pyridazines; sulfonamide antibiotic; sulfonamide	antiinfective agent; drug allergen; EC 2.5.1.15 (dihydropteroate synthase) inhibitor
sulfapyridine	[no description available]	low	0	0	pyridines; substituted aniline; sulfonamide antibiotic; sulfonamide	antiinfective agent; dermatologic drug; drug allergen; environmental contaminant; xenobiotic
triclosan	[no description available]	low	0	0	aromatic ether; dichlorobenzene; monochlorobenzenes; phenols	antibacterial agent; antimalarial; drug allergen; EC 1.3.1.9 [enoyl-[acyl-carrier-protein] reductase (NADH)] inhibitor; EC 1.5.1.3 (dihydrofolate reductase) inhibitor; fungicide; persistent organic pollutant; xenobiotic
fentichlor	[no description available]	low	0	0	aryl sulfide; bridged diphenyl antifungal drug; monochlorobenzenes; polyphenol	antiinfective agent; drug allergen
sulfamoxole	[no description available]	low	0	0	oxazole; sulfonamide antibiotic; sulfonamide	antimicrobial agent; drug allergen
3,3',4',5-tetrachlorosalicylanilide	[no description available]	low	0	0	dichlorobenzene; salicylanilides	drug allergen
1,2-benzisothiazoline-3-one	[no description available]	low	0	0	organic heterobicyclic compound; organonitrogen heterocyclic compound	disinfectant; drug allergen; environmental contaminant; platelet aggregation inhibitor; sensitiser; xenobiotic
diaveridine	[no description available]	low	0	0	aminopyrimidine	antiparasitic agent; drug allergen
hydrocortisone-17-butyrate	[no description available]	low	0	0	butyrate ester; cortisol ester; primary alpha-hydroxy ketone	dermatologic drug; drug allergen
perfosfamide	[no description available]	low	0	0	nitrogen mustard; organochlorine compound; peroxol; phosphorodiamide	alkylating agent; antineoplastic agent; drug allergen; immunosuppressive agent; metabolite
diphenylcyclopropenone	[no description available]	low	0	0	cyclopropenone	drug allergen; hapten; photosensitizing agent
desipramine hydrochloride	[no description available]	low	0	0	hydrochloride	drug allergen
10-hydroxycarbamazepine	[no description available]	medium	0	0	carboxamide; dibenzoazepine; ureas	anticonvulsant; drug allergen; sodium channel blocker
eslicarbazepine acetate	[no description available]	medium	0	0	acetate ester; carboxamide; dibenzoazepine; ureas	anticonvulsant; drug allergen
sodium benzoate	[no description available]	low	0	0	organic sodium salt	algal metabolite; antimicrobial food preservative; drug allergen; EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor; EC 3.1.1.3 (triacylglycerol lipase) inhibitor; human xenobiotic metabolite; plant metabolite
ranitidine hydrochloride	[no description available]	low	0	0	hydrochloride	drug allergen
calcipotriene	[no description available]	low	0	0	cyclopropanes; hydroxy seco-steroid; seco-cholestane; secondary alcohol; triol	antipsoriatic; drug allergen
pholcodine	[no description available]	low	0	0	morphinane alkaloid; organic heteropentacyclic compound	antitussive; drug allergen; mu-opioid receptor agonist; opioid analgesic
parthenolide	[no description available]	low	0	0	sesquiterpene lactone	drug allergen; inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug; peripheral nervous system drug
thimerosal	[no description available]	low	0	0	alkylmercury compound	antifungal drug; antiseptic drug; disinfectant; drug allergen
carbamazepine epoxide	[no description available]	low	0	0	dibenzoazepine; epoxide; ureas	allergen; drug metabolite; marine xenobiotic metabolite
mosapramine	[no description available]	low	0	0	azaspiro compound; dibenzoazepine; organochlorine compound; tertiary amino compound
5H-dibenzo[b,f]azepine	[no description available]	low	0	0	dibenzoazepine; mancude organic heterotricyclic parent	marine xenobiotic metabolite
10,11-dihydro-10,11-dihydroxy-5h-dibenzazepine-5-carboxamide	[no description available]	low	0	0	dibenzoazepine
2,8-dinitroimipramine	[no description available]	low	0	0	C-nitro compound; dibenzoazepine; tertiary amino compound
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-[4-(dimethylamino)phenyl]-2-tetrazolyl]ethanone	[no description available]	low	0	0	dibenzoazepine; tetrazoles
ly 411575	[no description available]	low	0	0	dibenzoazepine; difluorobenzene; lactam; secondary alcohol	EC 3.4.23.46 (memapsin 2) inhibitor
ro 4929097	[no description available]	low	0	0	dibenzoazepine; dicarboxylic acid diamide; lactam; organofluorine compound	EC 3.4.23.46 (memapsin 2) inhibitor
monomethylpropion	[no description available]	low	0	0	aromatic ketone; secondary amino compound
benzylhydrochlorothiazide	[no description available]	low	0	0	benzenes; benzothiadiazine; organochlorine compound; secondary amino compound; sulfonamide
betahistine	[no description available]	low	0	0	aminoalkylpyridine; secondary amino compound	H1-receptor agonist; vasodilator agent
clorprenaline	[no description available]	low	0	0	ethanolamines; monochlorobenzenes; secondary amino compound
formoterol fumarate	[no description available]	low	0	0	formamides; phenols; phenylethanolamines; secondary alcohol; secondary amino compound
guazatine	[no description available]	low	0	0	aliphatic nitrogen antifungal agent; guanidines; secondary amino compound	antifungal agrochemical
guvacine	[no description available]	low	0	0	alpha,beta-unsaturated monocarboxylic acid; beta-amino acid; pyridine alkaloid; secondary amino compound; tetrahydropyridine	GABA reuptake inhibitor; plant metabolite
N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide	[no description available]	low	0	0	bromobenzenes; isoquinolines; olefinic compound; secondary amino compound; sulfonamide	EC 2.7.11.11 (cAMP-dependent protein kinase) inhibitor
n(1), n(12)-diethylspermine	[no description available]	low	0	0	polyazaalkane; secondary amino compound; substituted spermine; tetramine	antineoplastic agent
nemonapride	[no description available]	low	0	0	benzamides; monochlorobenzenes; monomethoxybenzene; N-alkylpyrrolidine; secondary amino compound; secondary carboxamide; substituted aniline
pd 153035	[no description available]	low	0	0	aromatic amine; aromatic ether; bromobenzenes; quinazolines; secondary amino compound	EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; epidermal growth factor receptor antagonist
pd 158780	[no description available]	low	0	0	aromatic amine; bromobenzenes; diamine; pyridopyrimidine; secondary amino compound	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor
salmeterol xinafoate	[no description available]	low	0	0	ether; phenols; primary alcohol; secondary alcohol; secondary amino compound
tetrahydropapaverine	[no description available]	low	0	0	aromatic ether; benzylisoquinoline alkaloid; benzyltetrahydroisoquinoline; polyether; secondary amino compound
n,n'-diphenyl-4-phenylenediamine	[no description available]	low	0	0	N-substituted diamine; secondary amino compound	antioxidant
methyl n-methylanthranilate	[no description available]	low	0	0	benzoate ester; methyl ester; secondary amino compound; substituted aniline	animal metabolite; fungal metabolite; plant metabolite
dyrene	[no description available]	low	0	0	monochlorobenzenes; organochlorine pesticide; secondary amino compound; triazines	antifungal agrochemical
propylhexedrine	[no description available]	low	0	0	secondary amino compound
4-aminodiphenylamine	[no description available]	low	0	0	aromatic amine; secondary amino compound	allergen
cyclopentamine	[no description available]	low	0	0	secondary amino compound
diisopropanolamine	[no description available]	low	0	0	aminodiol; secondary alcohol; secondary amino compound	buffer; emulsifier; surfactant
octamylamine	[no description available]	low	0	0	secondary amino compound
noramidopyrine	[no description available]	low	0	0	pyrazoles; secondary amino compound	antipyretic; drug metabolite; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug; opioid analgesic; peripheral nervous system drug
colterol	[no description available]	low	0	0	catechols; ethanolamines; secondary alcohol; secondary amino compound; triol	anti-asthmatic drug; beta-adrenergic agonist; bronchodilator agent
acridine half-mustard	[no description available]	low	0	0	aminoacridines; aromatic ether; organochlorine compound; secondary amino compound	mutagen
amoscanate	[no description available]	low	0	0	C-nitro compound; isothiocyanate; secondary amino compound	schistosomicide drug
norflurazone	[no description available]	low	0	0	(trifluoromethyl)benzenes; organochlorine compound; pyridazinone; secondary amino compound	agrochemical; carotenoid biosynthesis inhibitor; herbicide
bitolterol	[no description available]	low	0	0	carboxylic ester; diester; ethanolamines; secondary alcohol; secondary amino compound	anti-asthmatic drug; beta-adrenergic agonist; bronchodilator agent; prodrug
pendimethalin	[no description available]	low	0	0	C-nitro compound; secondary amino compound; substituted aniline	agrochemical; environmental contaminant; herbicide
bupirimate	[no description available]	low	0	0	aminopyrimidine; pyrimidine fungicide; secondary amino compound; sulfamate ester	androgen antagonist; antifungal agrochemical
bopindolol	[no description available]	low	0	0	aromatic ether; benzoate ester; methylindole; secondary amino compound
ractopamine	[no description available]	low	0	0	benzyl alcohols; polyphenol; secondary alcohol; secondary amino compound
tubulosine	[no description available]	low	0	0	beta-carbolines; isoquinoline alkaloid; isoquinolines; phenols; secondary amino compound; tertiary amino compound
2-(methylamino)isobutyric acid	[no description available]	low	0	0	alanine derivative; alpha-amino acid zwitterion; non-proteinogenic alpha-amino acid; secondary amino compound	human urinary metabolite
caldopentamine	[no description available]	low	0	0	polyazaalkane; primary amino compound; secondary amino compound	marine metabolite
mepanipyrim	[no description available]	low	0	0	acetylenic compound; aminopyrimidine; anilinopyrimidine fungicide; secondary amino compound	antifungal agrochemical; aryl hydrocarbon receptor agonist; hepatotoxic agent
cyprodinil	[no description available]	low	0	0	aminopyrimidine; anilinopyrimidine fungicide; cyclopropanes; secondary amino compound	antifungal agrochemical; aryl hydrocarbon receptor agonist; environmental contaminant; xenobiotic
pyrimethanil	[no description available]	low	0	0	aminopyrimidine; anilinopyrimidine fungicide; secondary amino compound	antifungal agrochemical; aryl hydrocarbon receptor agonist; environmental contaminant; xenobiotic
fluazinam	[no description available]	low	0	0	(trifluoromethyl)benzenes; aminopyridine; C-nitro compound; chloropyridine; monochlorobenzenes; secondary amino compound	allergen; antifungal agrochemical; apoptosis inducer; environmental contaminant; xenobiotic
3,4-methylenedioxyethamphetamine	[no description available]	low	0	0	benzodioxoles; secondary amino compound
beta-n-methylamino-l-alanine	[no description available]	low	0	0	diamino acid; L-alanine derivative; non-proteinogenic L-alpha-amino acid; secondary amino compound	bacterial metabolite; neurotoxin
nopaline	[no description available]	low	0	0	amino acid opine; D-glutamic acid derivative; guanidines; L-arginine derivative; secondary amino compound; tricarboxylic acid
octopine	[no description available]	low	0	0	amino acid opine; amino dicarboxylic acid; D-alpha-amino acid zwitterion; D-arginine derivative; guanidines; secondary amino compound	animal metabolite; xenobiotic metabolite
4'-hydroxydiclofenac	[no description available]	low	0	0	dichlorobenzene; monocarboxylic acid; phenols; secondary amino compound	allergen; drug metabolite
ym 12617	[no description available]	low	0	0	aromatic ether; secondary amino compound; sulfonamide
mannopine	[no description available]	low	0	0	amino acid opine; dicarboxylic acid monoamide; hexitol derivative; L-glutamine derivative; non-proteinogenic L-alpha-amino acid; secondary amino compound	plant metabolite
ezogabine	[no description available]	low	0	0	carbamate ester; organofluorine compound; secondary amino compound; substituted aniline	anticonvulsant; potassium channel modulator
aj 76	[no description available]	low	0	0	secondary amino compound; tetralins	dopaminergic antagonist
nsc 224070	[no description available]	low	0	0	1,4-benzoquinones; aziridines; enamine; primary alcohol; secondary amino compound	alkylating agent; antineoplastic agent
als 8123	[no description available]	low	0	0	carboxylic acid; ethanolamines; secondary amino compound
7-nitrobenzoxadiazole-6-aminohexanoic acid	[no description available]	low	0	0	benzoxadiazole; C-nitro compound; epsilon-amino acid; secondary amino compound	fluorochrome
5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane	[no description available]	low	0	0	secondary amino compound
guvacoline	[no description available]	low	0	0	alpha,beta-unsaturated carboxylic ester; beta-amino acid ester; enoate ester; methyl ester; pyridine alkaloid; secondary amino compound; tetrahydropyridine	muscarinic agonist; plant metabolite
actinodaphine	[no description available]	low	0	0	aporphine alkaloid; aromatic ether; organic heteropentacyclic compound; phenols; secondary amino compound	antibacterial agent; antifungal agent; antineoplastic agent; apoptosis inducer; plant metabolite; platelet aggregation inhibitor; topoisomerase inhibitor
baeocystin	[no description available]	low	0	0	organic phosphate; secondary amino compound; tryptamine alkaloid	fungal metabolite; hallucinogen
dizocilpine	[no description available]	low	0	0	secondary amino compound; tetracyclic antidepressant	anaesthetic; anticonvulsant; neuroprotective agent; nicotinic antagonist; NMDA receptor antagonist
alpha-putrescinylthymine	[no description available]	low	0	0	N-substituted putrescine; pyrimidine nucleobase; pyrimidone; secondary amino compound; tertiary amino compound
2-(4-morpholinoanilino)-6-cyclohexylaminopurine	[no description available]	low	0	0	morpholines; purines; secondary amino compound; tertiary amino compound	adenosine A3 receptor antagonist; antineoplastic agent; Aurora kinase inhibitor; cell dedifferentiation agent
nsc 23766	[no description available]	low	0	0	aminopyrimidine; aminoquinoline; primary amino compound; secondary amino compound; tertiary amino compound	antiviral agent; apoptosis inducer; EC 3.6.5.2 (small monomeric GTPase) inhibitor; muscarinic antagonist
norbelladine	[no description available]	low	0	0	catechols; phenethylamine alkaloid; polyphenol; secondary amino compound	plant metabolite
e 3040	[no description available]	low	0	0	benzothiazoles; organic hydroxy compound; pyridines; secondary amino compound	anti-inflammatory drug; EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor; uricosuric drug
E3040 glucuronide	[no description available]	low	0	0	benzothiazoles; beta-D-glucosiduronic acid; pyridines; secondary amino compound	xenobiotic metabolite
validamycin a	[no description available]	low	0	0	antibiotic fungicide; polyol; secondary amino compound; validamycins	antifungal agrochemical; EC 2.4.1.231 [alpha,alpha-trehalose phosphorylase (configuration-retaining)] inhibitor; EC 2.4.1.64 (alpha,alpha-trehalose phosphorylase) inhibitor; EC 3.2.1.28 (alpha,alpha-trehalase) inhibitor
1-[4-carboxy-2-(3-pentylamino)phenyl]-5,5-bis(hydroxymethyl)pyrrolidin-2-one	[no description available]	low	0	0	benzoic acids; primary alcohol; pyrrolidin-2-ones; secondary amino compound
N-benzylquinazolin-4-amine	[no description available]	low	0	0	benzenes; quinazolines; secondary amino compound
N-(3-fluorophenyl)-2-(pyridin-4-yl)quinazolin-4-amine	[no description available]	low	0	0	aromatic amine; monofluorobenzenes; pyridines; quinazolines; secondary amino compound; substituted aniline
loline	[no description available]	low	0	0	loline alkaloid; secondary amino compound
Src Inhibitor-1	[no description available]	low	0	0	aromatic ether; polyether; quinazolines; secondary amino compound	EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor
SMER 28	[no description available]	low	0	0	organobromine compound; quinazolines; secondary amino compound	autophagy inducer
amn082	[no description available]	low	0	0	benzenes; diamine; diarylmethane; secondary amino compound	metabotropic glutamate receptor agonist; neuroprotective agent
N-{3-[(2-phenylquinazolin-4-yl)amino]phenyl}acetamide	[no description available]	low	0	0	acetamide; aromatic amine; quinazolines; secondary amino compound; substituted aniline
spiraprilat	[no description available]	low	0	0	azaspiro compound; dicarboxylic acid; dipeptide; dithioketal; pyrrolidinecarboxylic acid; secondary amino compound; tertiary carboxamide	antihypertensive agent; drug metabolite; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor
5-hydroxydiclofenac	[no description available]	low	0	0	dichlorobenzene; monocarboxylic acid; phenols; secondary amino compound	allergen; drug metabolite
6,8-difluoro-4-(pyridin-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline	[no description available]	low	0	0	organic heterotricyclic compound; organofluorine compound; pyridines; secondary amino compound
n,o-didesmethylvenlafaxine	[no description available]	low	0	0	cyclohexanols; phenols; secondary amino compound	drug metabolite; marine xenobiotic metabolite
n-desmethylvenlafaxine	[no description available]	low	0	0	cyclohexanols; monomethoxybenzene; secondary amino compound	drug metabolite; marine xenobiotic metabolite
sb 415286	[no description available]	low	0	0	C-nitro compound; maleimides; monochlorobenzenes; phenols; secondary amino compound; substituted aniline	antioxidant; apoptosis inducer; EC 2.7.11.26 (tau-protein kinase) inhibitor; neuroprotective agent
N-(3-{[2-(2-fluorophenyl)quinazolin-4-yl]amino}phenyl)acetamide	[no description available]	low	0	0	acetamide; aromatic amine; monofluorobenzenes; quinazolines; secondary amino compound; substituted aniline
N-(1-benzylpiperidin-4-yl)-2-(pyridin-3-yl)quinazolin-4-amine	[no description available]	low	0	0	aromatic amine; piperidines; pyridines; quinazolines; secondary amino compound; tertiary amino compound
chanoclavine	[no description available]	low	0	0	benzoindole; ergot alkaloid; organic heterotricyclic compound; primary alcohol; secondary amino compound
pibutidine	[no description available]	low	0	0	aromatic ether; cyclobutenones; olefinic compound; piperidines; primary amino compound; pyridines; secondary amino compound	anti-ulcer drug; H2-receptor antagonist
purmorphamine	[no description available]	low	0	0	aromatic ether; morpholines; purines; secondary amino compound	osteogenesis regulator; SMO receptor agonist
17-(dimethylaminoethylamino)-17-demethoxygeldanamycin	[no description available]	low	0	0	1,4-benzoquinones; ansamycin; carbamate ester; secondary amino compound; tertiary amino compound	Hsp90 inhibitor
spirapril	[no description available]	low	0	0	azaspiro compound; dicarboxylic acid monoester; dipeptide; dithioketal; ethyl ester; pyrrolidinecarboxylic acid; secondary amino compound; tertiary carboxamide	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; prodrug
palbociclib	[no description available]	low	0	0	aminopyridine; aromatic ketone; cyclopentanes; piperidines; pyridopyrimidine; secondary amino compound; tertiary amino compound	antineoplastic agent; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor
trandolaprilat	[no description available]	low	0	0	dicarboxylic acid; dipeptide; organic heterobicyclic compound; secondary amino compound; tertiary carboxamide	antihypertensive agent; drug metabolite; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; human xenobiotic metabolite
amocarzine	[no description available]	low	0	0	C-nitro compound; N-methylpiperazine; secondary amino compound; thioureas	antinematodal drug
imidapril	[no description available]	low	0	0	dicarboxylic acid monoester; dipeptide; ethyl ester; imidazolidines; N-acylurea; secondary amino compound	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; prodrug
imidaprilat	[no description available]	low	0	0	dicarboxylic acid; dipeptide; imidazolidines; N-acylurea; secondary amino compound	antihypertensive agent; drug metabolite; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor
GSK3-XIII	[no description available]	low	0	0	aromatic amine; pyrazoles; quinazolines; secondary amino compound	EC 2.7.11.26 (tau-protein kinase) inhibitor
robenacoxib	[no description available]	low	0	0	aromatic amino acid; monocarboxylic acid; organofluorine compound; phenylacetic acids; secondary amino compound	cyclooxygenase 2 inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug
tanespimycin	[no description available]	low	0	0	1,4-benzoquinones; ansamycin; carbamate ester; organic heterobicyclic compound; secondary amino compound	antineoplastic agent; apoptosis inducer; Hsp90 inhibitor
panobinostat	[no description available]	low	0	0	cinnamamides; hydroxamic acid; methylindole; secondary amino compound	angiogenesis modulating agent; antineoplastic agent; EC 3.5.1.98 (histone deacetylase) inhibitor
r 115866	[no description available]	low	0	0	aromatic amine; benzothiazoles; secondary amino compound; triazoles
pd 0325901	[no description available]	low	0	0	difluorobenzene; hydroxamic acid ester; monofluorobenzenes; organoiodine compound; propane-1,2-diols; secondary amino compound	antineoplastic agent; EC 2.7.12.2 (mitogen-activated protein kinase kinase) inhibitor
dysiherbaine	[no description available]	low	0	0	amino dicarboxylic acid; furopyran; hydroxy carboxylic acid; secondary amino compound	animal metabolite; excitatory amino acid agonist; marine metabolite; neurotoxin
solabegron	[no description available]	low	0	0	carboxybiphenyl; monochlorobenzenes; secondary alcohol; secondary amino compound; substituted aniline	beta-adrenergic agonist
zm 447439	[no description available]	low	0	0	aromatic ether; benzamides; morpholines; polyether; quinazolines; secondary amino compound; tertiary amino compound	antineoplastic agent; apoptosis inducer; Aurora kinase inhibitor
rucaparib	[no description available]	low	0	0	azepinoindole; caprolactams; organofluorine compound; secondary amino compound	antineoplastic agent; EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor
chir 99021	[no description available]	low	0	0	aminopyridine; aminopyrimidine; cyanopyridine; diamine; dichlorobenzene; imidazoles; secondary amino compound	EC 2.7.11.26 (tau-protein kinase) inhibitor
sch 51344	[no description available]	low	0	0	aromatic amine; aromatic ether; primary alcohol; pyrazoloquinoline; secondary amino compound	antineoplastic agent
azd 6244	[no description available]	low	0	0	benzimidazoles; bromobenzenes; hydroxamic acid ester; monochlorobenzenes; organofluorine compound; secondary amino compound	anticoronaviral agent; antineoplastic agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor
vilanterol	[no description available]	low	0	0	benzyl alcohols; dichlorobenzene; ether; phenols; secondary amino compound	beta-adrenergic agonist; bronchodilator agent
binimetinib	[no description available]	low	0	0	benzimidazoles; bromobenzenes; hydroxamic acid ester; monofluorobenzenes; secondary amino compound	antineoplastic agent; apoptosis inducer; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor
3-epi-fagomine	[no description available]	low	0	0	amino monosaccharide; hydroxypiperidine; primary alcohol; secondary alcohol; secondary amino compound; triol	EC 3.2.1.10 (oligo-1,6-glucosidase) inhibitor; EC 3.2.1.23 (beta-galactosidase) inhibitor; plant metabolite
saracatinib	[no description available]	low	0	0	aromatic ether; benzodioxoles; diether; N-methylpiperazine; organochlorine compound; oxanes; quinazolines; secondary amino compound	anticoronaviral agent; antineoplastic agent; apoptosis inducer; autophagy inducer; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor; radiosensitizing agent
ethaboxam	[no description available]	low	0	0	1,3-thiazoles; aromatic amide; aromatic amine; nitrile; secondary amino compound; thiophenes
abt-737	[no description available]	low	0	0	aromatic amine; aryl sulfide; biphenyls; C-nitro compound; monochlorobenzenes; N-arylpiperazine; N-sulfonylcarboxamide; secondary amino compound; tertiary amino compound	anti-allergic agent; anti-inflammatory agent; antineoplastic agent; apoptosis inducer; B-cell lymphoma 2 inhibitor
validoxylamine a	[no description available]	low	0	0	amino cyclitol; secondary amino compound	animal metabolite; antibiotic insecticide; bacterial metabolite; EC 3.2.1.28 (alpha,alpha-trehalase) inhibitor
ceratamine a	[no description available]	low	0	0	alkaloid; aromatic ether; cyclic ketone; organic heterobicyclic compound; organobromine compound; secondary amino compound; tertiary amine	antimitotic; metabolite
azd 8931	[no description available]	low	0	0	aromatic ether; monochlorobenzenes; monofluorobenzenes; piperidines; quinazolines; secondary amino compound; tertiary amino compound	EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; epidermal growth factor receptor antagonist
azd 1152	[no description available]	low	0	0	anilide; monoalkyl phosphate; monofluorobenzenes; pyrazoles; quinazolines; secondary amino compound; secondary carboxamide; tertiary amino compound	antineoplastic agent; Aurora kinase inhibitor; prodrug
bay94 9172	[no description available]	low	0	0	(18)F radiopharmaceutical; aromatic ether; polyether; secondary amino compound; stilbenoid; substituted aniline	radioactive imaging agent
olodaterol	[no description available]	low	0	0	aromatic ether; benzoxazine; phenols; secondary alcohol; secondary amino compound	beta-adrenergic agonist; bronchodilator agent
pf 00299804	[no description available]	low	0	0	enamide; monochlorobenzenes; monofluorobenzenes; piperidines; quinazolines; secondary amino compound; secondary carboxamide; tertiary amino compound	antineoplastic agent; epidermal growth factor receptor antagonist
finafloxacin	[no description available]	low	0	0	cyclopropanes; monocarboxylic acid; nitrile; organofluorine compound; quinolone; secondary amino compound; tertiary amino compound	antibacterial drug; antimicrobial agent
idelalisib	[no description available]	low	0	0	aromatic amine; organofluorine compound; purines; quinazolines; secondary amino compound	antineoplastic agent; apoptosis inducer; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor
sarpagine	[no description available]	low	0	0	indole alkaloid; phenols; primary alcohol; secondary amino compound; tertiary amino compound
vizamyl	[no description available]	low	0	0	(18)F radiopharmaceutical; aromatic amine; benzothiazoles; secondary amino compound	radioactive imaging agent
azd 1152-hqpa	[no description available]	low	0	0	anilide; monofluorobenzenes; primary alcohol; pyrazoles; quinazolines; secondary amino compound; secondary carboxamide; tertiary amino compound	antineoplastic agent; Aurora kinase inhibitor
pamapimod	[no description available]	low	0	0	aromatic amine; aromatic ether; difluorobenzene; diol; primary alcohol; pyridopyrimidine; secondary amino compound	antirheumatic drug; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor
gdc-0973	[no description available]	low	0	0	aromatic amine; difluorobenzene; N-acylazetidine; organoiodine compound; piperidines; secondary amino compound; tertiary alcohol	antineoplastic agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor
pevonedistat	[no description available]	low	0	0	cyclopentanols; indanes; pyrrolopyrimidine; secondary amino compound; sulfamidate	antineoplastic agent; apoptosis inducer
tg101209	[no description available]	low	0	0	N-alkylpiperazine; N-arylpiperazine; pyrimidines; secondary amino compound; sulfonamide	antineoplastic agent; apoptosis inducer; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor
WAY-316606	[no description available]	low	0	0	(trifluoromethyl)benzenes; piperidines; secondary amino compound; sulfonamide; sulfone	secreted frizzled-related protein 1 inhibitor
zm323881	[no description available]	low	0	0	aromatic ether; benzyl ether; fluorophenol; halophenol; monofluorobenzenes; organic cation; quinazolines; secondary amino compound; substituted aniline	vascular endothelial growth factor receptor antagonist
navitoclax	[no description available]	low	0	0	aryl sulfide; monochlorobenzenes; morpholines; N-sulfonylcarboxamide; organofluorine compound; piperazines; secondary amino compound; sulfone; tertiary amino compound	antineoplastic agent; apoptosis inducer; B-cell lymphoma 2 inhibitor
n-(cyanomethyl)-4-(2-((4-(4-morpholinyl)phenyl)amino)-4-pyrimidinyl)benzamide	[no description available]	low	0	0	aminopyrimidine; benzamides; morpholines; nitrile; secondary amino compound; tertiary amino compound	anti-anaemic agent; antineoplastic agent; apoptosis inducer; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor
poziotinib	[no description available]	low	0	0	acrylamides; aromatic ether; dichlorobenzene; diether; monofluorobenzenes; N-acylpiperidine; quinazolines; secondary amino compound; substituted aniline	antineoplastic agent; apoptosis inducer; epidermal growth factor receptor antagonist
asp3026	[no description available]	low	0	0	aromatic amine; diamino-1,3,5-triazine; monomethoxybenzene; N-methylpiperazine; piperidines; secondary amino compound; sulfone	antimalarial; antineoplastic agent; apoptosis inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; EC 6.1.1.6 (lysine--tRNA ligase) inhibitor
entrectinib	[no description available]	low	0	0	benzamides; difluorobenzene; indazoles; N-methylpiperazine; oxanes; secondary amino compound; secondary carboxamide	antibacterial agent; antineoplastic agent; apoptosis inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor
pexidartinib	[no description available]	low	0	0	aminopyridine; organochlorine compound; organofluorine compound; pyrrolopyridine; secondary amino compound	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor
(R)-DRF053	[no description available]	low	0	0	2,6-diaminopurines; phenylpyridine; primary alcohol; secondary amino compound	EC 2.7.11.22 (cyclin-dependent kinase) inhibitor
GDC-0623	[no description available]	low	0	0	hydroxamic acid ester; imidazopyridine; monofluorobenzenes; organoiodine compound; primary alcohol; secondary amino compound; substituted aniline	antineoplastic agent; apoptosis inducer; EC 2.7.12.2 (mitogen-activated protein kinase kinase) inhibitor
cblc137	[no description available]	low	0	0	aromatic ketone; carbazoles; methyl ketone; secondary amino compound; tertiary amino compound	antineoplastic agent; apoptosis inducer; NF-kappaB inhibitor; p53 activator
mephedrone	[no description available]	low	0	0	amphetamines; aromatic ketone; secondary amino compound	environmental contaminant; xenobiotic
ml228 probe	[no description available]	low	0	0	1,2,4-triazines; biphenyls; pyridines; secondary amino compound	hypoxia-inducible factor pathway activator
gilteritinib	[no description available]	low	0	0	aromatic amine; monomethoxybenzene; N-methylpiperazine; oxanes; piperidines; primary carboxamide; pyrazines; secondary amino compound	antineoplastic agent; apoptosis inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor
ML240	[no description available]	low	0	0	aromatic amine; aromatic ether; benzimidazoles; primary amino compound; quinazolines; secondary amino compound	antineoplastic agent
chir 98014	[no description available]	low	0	0	aminopyrimidine; C-nitro compound; diaminopyridine; dichlorobenzene; imidazoles; secondary amino compound	antineoplastic agent; apoptosis inducer; EC 2.7.11.26 (tau-protein kinase) inhibitor; hypoglycemic agent; tau aggregation inhibitor; Wnt signalling activator
2-methoxy-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-quinazolinyl]prop-2-enyl]acetamide	[no description available]	low	0	0	aromatic ether; methylpyridines; olefinic compound; quinazolines; secondary amino compound; secondary carboxamide; toluenes
AZD3463	[no description available]	low	0	0	aminopiperidine; aminopyrimidine; indoles; monomethoxybenzene; organochlorine compound; secondary amino compound; tertiary amino compound	antineoplastic agent; apoptosis inducer; autophagy inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor
ceritinib	[no description available]	low	0	0	aminopyrimidine; aromatic ether; organochlorine compound; piperidines; secondary amino compound; sulfone	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor
HG-10-102-01	[no description available]	low	0	0	aminopyrimidine; aromatic ether; monocarboxylic acid amide; morpholines; organochlorine compound; secondary amino compound	EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor
gsk2879552	[no description available]	low	0	0	benzenes; benzoic acids; cyclopropanes; monocarboxylic acid; piperidines; secondary amino compound; tertiary amino compound	antineoplastic agent; EC 1.14.99.66 (lysine-specific histone demethylase 1A) inhibitor
ML355	[no description available]	low	0	0	benzothiazoles; monomethoxybenzene; phenols; secondary amino compound; substituted aniline; sulfonamide	EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor; platelet aggregation inhibitor
osimertinib	[no description available]	low	0	0	acrylamides; aminopyrimidine; biaryl; indoles; monomethoxybenzene; secondary amino compound; secondary carboxamide; substituted aniline; tertiary amino compound	antineoplastic agent; epidermal growth factor receptor antagonist
ly3009120	[no description available]	low	0	0	aminotoluene; aromatic amine; biaryl; monofluorobenzenes; phenylureas; pyridopyrimidine; secondary amino compound	antineoplastic agent; apoptosis inducer; autophagy inducer; B-Raf inhibitor; necroptosis inhibitor
as 1842856	[no description available]	low	0	0	organofluorine compound; primary amino compound; quinolinemonocarboxylic acid; quinolone; secondary amino compound; tertiary amino compound	anti-obesity agent; antineoplastic agent; apoptosis inducer; autophagy inhibitor; forkhead box protein O1 inhibitor; hypoglycemic agent
ldc4297	[no description available]	low	0	0	aromatic ether; piperidines; pyrazoles; pyrazolotriazine; secondary amino compound	antineoplastic agent; antiviral agent; apoptosis inducer; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor
hg-9-91-01	[no description available]	low	0	0	aminopyrimidine; dimethoxybenzene; N-alkylpiperazine; N-arylpiperazine; phenylureas; secondary amino compound	antineoplastic agent; salt-inducible kinase 2 inhibitor
praliciguat	[no description available]	low	0	0	aminopyrimidine; isoxazoles; monofluorobenzenes; organofluorine compound; pyrazoles; secondary amino compound; tertiary alcohol	anti-inflammatory agent; antihypertensive agent; soluble guanylate cyclase activator; vasodilator agent
chrysopine	[no description available]	low	0	0	amino acid opine; carboxamide; delta-lactone; secondary amino compound; spiroketal; triol	plant metabolite
enasidenib	[no description available]	low	0	0	1,3,5-triazines; aminopyridine; aromatic amine; organofluorine compound; secondary amino compound; tertiary alcohol	antineoplastic agent; EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor
BDA-366	[no description available]	low	0	0	anthraquinone; epoxide; secondary alcohol; secondary amino compound; tertiary amino compound	antineoplastic agent; apoptosis inducer
THZ531	[no description available]	low	0	0	aminopyrimidine; enamide; indoles; N-acylpiperidine; organochlorine compound; secondary amino compound; secondary carboxamide	antineoplastic agent; apoptosis inducer; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor
indolmycin	[no description available]	low	0	0	1,3-oxazoles; indoles; secondary amino compound	antibacterial agent; antimicrobial agent; bacterial metabolite; EC 6.1.1.2 (tryptophan--tRNA ligase) inhibitor
ethirimol	[no description available]	low	0	0	aminopyrimidine; pyrimidine fungicide; pyrimidone; secondary amino compound	antifungal agrochemical
liproxstatin-1	[no description available]	low	0	0	azaspiro compound; monochlorobenzenes; organic heterotricyclic compound; secondary amino compound	antioxidant; cardioprotective agent; ferroptosis inhibitor; radical scavenger

Intervention	Participants (Count of Participants)
Medical Treatment Group	2
Surgical Treatment Group	5
Placebo Medical Treatment Group	0

Intervention	Participants (Count of Participants)
Medical Treatment Group	0
Surgical Treatment Group	3
Placebo Medical Treatment Group	0

Intervention	Participants (Count of Participants)
Medical Treatment Group	1
Surgical Treatment Group	7
Placebo Medical Treatment Group	1

Intervention	Participants (Count of Participants)
Medical Treatment Group	1
Surgical Treatment Group	1
Placebo Medical Treatment Group	0

Intervention	Participants (Count of Participants)
Medical Treatment Group	0
Surgical Treatment Group	0
Placebo Medical Treatment Group	0

Intervention	units on a scale (Mean)
Arm 1 + Arm 3	8.3
Arm 2 + Arm 4	8.1
Arm 2 + Arm 3	8.0
Arm 1 + Arm 4	8.4

Intervention	units on a scale (Mean)
	Beginning of Treatment	End of Treatment
Desipramine and Naltrexone	62.500	26.751
Desipramine and Placebo	77.833	41.392
Paroxetine and Naltrexone	73.54	40.024
Paroxetine and Placebo	69.810	36.591

Intervention	side effects (Mean)
	Gastrointestinal symptoms	Emotional Symptoms	Neurological Symptoms	Cold Symptoms	Skin Symptoms	Sexual Symptoms	Cardiac Symptoms
Desipramine and Naltrexone	3.052	3.727	4.201	1.891	.591	.737	.389
Desipramine and Placebo	3.653	5.248	4.566	2.253	1.057	.736	.356
Paroxetine and Naltrexone	3.651	4.874	6.212	2.182	1.002	.877	.416
Paroxetine and Placebo	2.688	3.963	5.078	2.393	.859	.932	.474

Intervention	units on a scale (Mean)
	Week 1	Week 13
Desipramine and Naltrexone	18.500	4.296
Desipramine and Placebo	21.458	7.489
Paroxetine and Naltrexone	21.273	10.013
Paroxetine and Placebo	20.700	9.690

Intervention	cm H2O (Median)
	Passive Pcrit	Active Pcrit
Desipramine	-10.0	-14.9
Placebo	-8.1	-10.5

Intervention	% improvement in depression symptoms (Mean)
	Escitalopram Improvement	Sertraline Improvement
1 - SSRI	45.46	30.01

Intervention	participants (Number)
	Number Achieving Remission	Numbering Failing to Remit
Tricyclic Group	1	3

Intervention	participants (Number)
	Participants achieving remission	Participants failing to achieve remission
1 - SSRI	14	14

Article	Year
Norepinephrine Protects against Methamphetamine Toxicity through β2-Adrenergic Receptors Promoting LC3 Compartmentalization. International journal of molecular sciences, Jul-05, Volume: 22, Issue: 13	2021
An approach to evaluate metabolite-related phototoxicity with combined use of photochemical properties and skin deposition. Toxicology letters, Oct-10, Volume: 350	2021
Secretion of Acid Sphingomyelinase and Ceramide by Endothelial Cells Contributes to Radiation-Induced Intestinal Toxicity. Cancer research, 06-15, Volume: 80, Issue: 12	2020
Development of a cell viability assay to assess drug metabolite structure-toxicity relationships. Bioorganic & medicinal chemistry letters, 08-15, Volume: 26, Issue: 16	2016
UV-photodegradation of desipramine: Impact of concentration, pH and temperature on formation of products including their biodegradability and toxicity. The Science of the total environment, Oct-01, Volume: 566-567	2016
Tricyclic Antidepressants Amitriptyline and Desipramine Induced Neurotoxicity Associated with Parkinson's Disease. Molecules and cells, Volume: 38, Issue: 8	2015
A systematic review of the efficacy and safety of desipramine for treating ADHD. Current drug safety, Volume: 8, Issue: 3	2013
Translating clinical findings into knowledge in drug safety evaluation--drug induced liver injury prediction system (DILIps). PLoS computational biology, Volume: 7, Issue: 12	2011
Platinum anticancer agents and antidepressants: desipramine enhances platinum-based cytotoxicity in human colon cancer cells. Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry, Volume: 17, Issue: 1	2012
Developing structure-activity relationships for the prediction of hepatotoxicity. Chemical research in toxicology, Jul-19, Volume: 23, Issue: 7	2010
In vitro biotransformation of amitriptyline and imipramine with rat hepatic S9 fraction: evaluation of the toxicity with Spirotox and Thamnotoxkit F Tests. Archives of environmental contamination and toxicology, Volume: 54, Issue: 2	2008
The safety of non-stimulant agents for the treatment of attention-deficit hyperactivity disorder. Expert opinion on drug safety, Volume: 4, Issue: 2	2005
Side effects of desipramine and age. Journal of child and adolescent psychopharmacology,Summer, Volume: 12, Issue: 2	2002
The toxicity of 6-hydroxydopamine on PC12 and P19 cells. Brain research. Molecular brain research, May-21, Volume: 69, Issue: 1	1999
Thyroid accumulation and adverse effects of imipramine and desipramine in rats after long-term administration. Pharmacology, Volume: 57, Issue: 5	1998
Effect of calcium chloride and 4-aminopyridine therapy on desipramine toxicity in rats. Journal of toxicology. Clinical toxicology, Volume: 34, Issue: 5	1996
Catecholamine transporters and 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine neurotoxicity: studies comparing the cloned human noradrenaline and human dopamine transporter. The Journal of pharmacology and experimental therapeutics, Volume: 277, Issue: 3	1996
Ovine desipramine antibody fragments reverse desipramine cardiovascular toxicity in the rat. Annals of emergency medicine, Volume: 27, Issue: 3	1996
Side effects of methylphenidate and desipramine alone and in combination in children. Journal of the American Academy of Child and Adolescent Psychiatry, Volume: 32, Issue: 5	1993
Reversal of desipramine toxicity in rats with polyclonal drug-specific antibody Fab fragments. The Journal of laboratory and clinical medicine, Volume: 123, Issue: 3	1994
Resistance of hypothalamic dopaminergic neurons to neonatal 6-hydroxydopamine toxicity. Brain research bulletin, Volume: 30, Issue: 5-6	1993
Toxicity of high doses of polyclonal drug-specific antibody Fab fragments. International journal of immunopharmacology, Volume: 16, Issue: 12	1994
Reduction of desipramine cardiotoxicity and prolongation of survival in rats with the use of polyclonal drug-specific antibody Fab fragments. Annals of emergency medicine, Volume: 26, Issue: 3	1995
Cross hepatotoxicity between tricyclic antidepressants and phenothiazines. European journal of gastroenterology & hepatology, Volume: 7, Issue: 4	1995
Variant ventricular tachycardia in desipramine toxicity. Southern medical journal, Volume: 74, Issue: 10	1981
Plasma levels of imipramine and adverse effects in children. The American journal of psychiatry, Volume: 140, Issue: 10	1983
Efficacy and mechanism of action of sodium bicarbonate in the treatment of desipramine toxicity in rats. The Journal of pharmacology and experimental therapeutics, Volume: 230, Issue: 1	1984
A comparison of the safety and efficacy of alprazolam and desipramine in moderately severe depression. Canadian journal of psychiatry. Revue canadienne de psychiatrie, Volume: 30, Issue: 8	1985
Dopamine but not norepinephrine or serotonin uptake inhibitors protect mice against neurotoxicity of MPTP. European journal of pharmacology, Oct-08, Volume: 116, Issue: 1-2	1985
Profound behavioral toxicity due to tricyclic antidepressants. The Journal of nervous and mental disease, Volume: 174, Issue: 10	1986
Effects of high dose alpha-1-acid glycoprotein on desipramine toxicity in rats. The Journal of pharmacology and experimental therapeutics, Volume: 246, Issue: 3	1988
Partial protection by desmethylimipramine of the mesocortical dopamine neurones from the neurotoxic effect of 6-hydroxydopamine injected in ventral mesencephalic tegmentum. The role of noradrenergic innervation. Brain research, Sep-24, Volume: 383, Issue: 1-2	1986
A comparison of the efficacy and safety of alprazolam and desipramine in depressed outpatients. Canadian journal of psychiatry. Revue canadienne de psychiatrie, Volume: 33, Issue: 7	1988
Subcellular compartmentalization of 1-methyl-4-phenylpyridinium with catecholamines in adrenal medullary chromaffin vesicles may explain the lack of toxicity to adrenal chromaffin cells. Proceedings of the National Academy of Sciences of the United States of America, Volume: 84, Issue: 22	1987
The safety of switching rapidly from tricyclic antidepressants to monoamine oxidase inhibitors. Journal of clinical psychopharmacology, Volume: 9, Issue: 3	1989
Pretreatment with drug-specific antibody reduces desipramine cardiotoxicity in rats. Life sciences, Volume: 48, Issue: 7	1991
Genotoxicity evaluation of five tricyclic antidepressants in the wing somatic mutation and recombination test in Drosophila melanogaster. Mutation research, Volume: 260, Issue: 1	1991
Toleration and safety of sertraline: experience worldwide. International clinical psychopharmacology, Volume: 6 Suppl 2	1991
Drug-specific F(ab')2 fragment reduces desipramine cardiotoxicity in rats. International journal of immunopharmacology, Volume: 13, Issue: 7	1991
Acute toxicity of three new selective COMT inhibitors in mice with special emphasis on interactions with drugs increasing catecholaminergic neurotransmission. Pharmacology & toxicology, Volume: 69, Issue: 1	1991
Reversal of desipramine toxicity in rats using drug-specific antibody Fab' fragment: effects on hypotension and interaction with sodium bicarbonate. The Journal of pharmacology and experimental therapeutics, Volume: 260, Issue: 3	1992
Cardiovascular side effects of tricyclic antidepressants - a risk in the use of these drugs. International journal of clinical pharmacology and biopharmacy, Volume: 11, Issue: 3	1975
Tricyclic antidepressant toxicity. Clinical toxicology, Volume: 11, Issue: 4	1977
[information is derived through text-mining from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Article	Year
d-Amphetamine and methylmercury exposure during adolescence alters sensitivity to monoamine uptake inhibitors in adult mice. Neurotoxicology, Volume: 72	2019
The effects of desipramine, fluoxetine, or tianeptine on changes in bulbar BDNF levels induced by chronic social instability stress and inflammation. Pharmacological reports : PR, Volume: 69, Issue: 3	2017
Enduring attenuation of norepinephrine synaptic availability and augmentation of the pharmacological and behavioral effects of desipramine by repeated immobilization stress. Neuropharmacology, 05-01, Volume: 117	2017
Influence of acute or chronic administration of ovarian hormones on the effects of desipramine in the forced swim test in female rats. Psychopharmacology, Volume: 231, Issue: 18	2014
Effects of acute and chronic administration of venlafaxine and desipramine on extracellular monoamine levels in the mouse prefrontal cortex and striatum. European journal of pharmacology, Apr-15, Volume: 729	2014
Vagal nerve stimulation rapidly activates brain-derived neurotrophic factor receptor TrkB in rat brain. PloS one, Volume: 7, Issue: 5	2012
Comparison of ΔFosB immunoreactivity induced by vagal nerve stimulation with that caused by pharmacologically diverse antidepressants. The Journal of pharmacology and experimental therapeutics, Volume: 341, Issue: 2	2012
Augmentation of the behavioural effects of desipramine by repeated immobilization stress. Behavioural brain research, Dec-25, Volume: 214, Issue: 2	2010
Protracted cannabinoid administration elicits antidepressant behavioral responses in rats: role of gender and noradrenergic transmission. Physiology & behavior, Aug-04, Volume: 98, Issue: 1-2	2009
Enhanced sensitivity of the MRL/MpJ mouse to the neuroplastic and behavioral effects of chronic antidepressant treatments. Neuropsychopharmacology : official publication of the American College of Neuropsychopharmacology, Volume: 34, Issue: 7	2009
Identification of discrete sites of action of chronic treatment with desipramine in a model of neuropathic pain. Neuropharmacology, Volume: 56, Issue: 2	2009
Differential regulation of central BDNF protein levels by antidepressant and non-antidepressant drug treatments. Brain research, May-23, Volume: 1211	2008
Antidepressant-like effects of the delta-opioid receptor agonist SNC80 ([(+)-4-[(alphaR)-alpha-[(2S,5R)-2,5-dimethyl-4-(2-propenyl)-1-piperazinyl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide) in an olfactory bulbectomized rat model. Brain research, May-07, Volume: 1208	2008
Antidepressant-like behavioral effects of impaired cannabinoid receptor type 1 signaling coincide with exaggerated corticosterone secretion in mice. Psychoneuroendocrinology, Volume: 33, Issue: 1	2008
Antidepressant-like effect of tramadol in the unpredictable chronic mild stress procedure: possible involvement of the noradrenergic system. Behavioural pharmacology, Volume: 18, Issue: 7	2007
Biphasic change in BDNF gene expression following antidepressant drug treatment explained by differential transcript regulation. Brain research, Aug-23, Volume: 1106, Issue: 1	2006
Effects of acute and subchronic treatments with fluoxetine and desipramine on the memory of fear in moderate and high-intensity contextual conditioning. European journal of pharmacology, Aug-07, Volume: 542, Issue: 1-3	2006
Characterization of cytotoxic actions of tricyclic antidepressants on human HT29 colon carcinoma cells. European journal of pharmacology, Jul-10, Volume: 541, Issue: 1-2	2006
Down-regulation of norepinephrine transporter function induced by chronic administration of desipramine linking to the alteration of sensitivity of local-anesthetics-induced convulsions and the counteraction by co-administration with local anesthetics. Brain research, Jun-22, Volume: 1096, Issue: 1	2006
Effect of chronic administration of duloxetine on serotonin and norepinephrine transporter binding sites in rat brain. Biological psychiatry, Jan-15, Volume: 61, Issue: 2	2007
Desipramine attenuates working memory impairments induced by partial loss of catecholamines in the rat medial prefrontal cortex. Psychopharmacology, Volume: 183, Issue: 4	2006
Chronic antidepressant treatment modulates the release of somatostatin in the rat nucleus accumbens. Neuroscience letters, Feb-27, Volume: 395, Issue: 1	2006
Social isolation alters the effect of desipramine in the rat forced swimming test. Behavioural brain research, Feb-28, Volume: 167, Issue: 2	2006
Chronic administration of the delta opioid receptor agonist (+)BW373U86 and antidepressants on behavior in the forced swim test and BDNF mRNA expression in rats. Psychopharmacology, Volume: 183, Issue: 1	2005
An antidepressant mechanism of desipramine is to decrease tumor necrosis factor-alpha production culminating in increases in noradrenergic neurotransmission. Neuroscience, Volume: 133, Issue: 2	2005
Regulation of the norepinephrine transporter by chronic administration of antidepressants. Biological psychiatry, Feb-01, Volume: 55, Issue: 3	2004
The delta-opioid receptor agonist (+)BW373U86 regulates BDNF mRNA expression in rats. Neuropsychopharmacology : official publication of the American College of Neuropsychopharmacology, Volume: 29, Issue: 4	2004
cAMP response element-binding protein is essential for the upregulation of brain-derived neurotrophic factor transcription, but not the behavioral or endocrine responses to antidepressant drugs. The Journal of neuroscience : the official journal of the Society for Neuroscience, Apr-15, Volume: 22, Issue: 8	2002
Noradrenergic antidepressants: does chronic treatment increase or decrease nuclear CREB-P? Journal of neural transmission (Vienna, Austria : 1996), Volume: 109, Issue: 1	2002
Desipramine induced changes in salivary proteins, cultivable oral microbiota and gingival health in aging female NIA Fischer 344 rats. Life sciences, Dec-15, Volume: 68, Issue: 4	2000
An analysis of parotid salivary gland function with desipramine and age in female NIA Fischer 344 rats. Experimental gerontology, Volume: 36, Issue: 1	2001
Norepinephrine involvement in antidepressant action. The Journal of clinical psychiatry, Volume: 61 Suppl 10	2000
Selective increase of dopamine D3 receptor gene expression as a common effect of chronic antidepressant treatments. Molecular psychiatry, Volume: 5, Issue: 4	2000
Exploratory behaviour and grooming after repeated restraint and chronic mild stress: effect of desipramine. European journal of pharmacology, Jun-30, Volume: 399, Issue: 1	2000
MAO-A and MAO-B activities in rat striatum, frontal cortex and liver are unaltered after long-term treatment with fluvoxamine and desipramine. European neuropsychopharmacology : the journal of the European College of Neuropsychopharmacology, Volume: 10, Issue: 2	2000
Effects of chronic antidepressant treatments on serotonin transporter function, density, and mRNA level. The Journal of neuroscience : the official journal of the Society for Neuroscience, Dec-01, Volume: 19, Issue: 23	1999
Metyrapone displays antidepressant-like properties in preclinical paradigms. Psychopharmacology, Volume: 145, Issue: 3	1999
Decrease in brain serotonin 2 receptor binding in patients with major depression following desipramine treatment: a positron emission tomography study with fluorine-18-labeled setoperone. Archives of general psychiatry, Volume: 56, Issue: 8	1999
Depletion of brain norepinephrine: differential influence on anxiolyic treatment effects. Psychopharmacology, Volume: 143, Issue: 2	1999
The effect of chronic administration of antidepressants on the circadian pattern of corticosterone in the rat. Psychopharmacology, Volume: 140, Issue: 2	1998
Thyroid accumulation and adverse effects of imipramine and desipramine in rats after long-term administration. Pharmacology, Volume: 57, Issue: 5	1998
Chronic desipramine treatment desensitizes the rat to anesthetic and antinociceptive effects of the alpha2-adrenergic agonist dexmedetomidine. Anesthesiology, Volume: 88, Issue: 6	1998
Effects of long-term treatment with desipramine on microtubule proteins in rat cerebral cortex. European journal of pharmacology, Aug-27, Volume: 333, Issue: 2-3	1997
Acute and chronic antidepressant drug treatment in the rat forced swimming test model of depression. Experimental and clinical psychopharmacology, Volume: 5, Issue: 2	1997
[A study of the effects of antidepressants on the GABAA receptor and its complex based on the drug actions on the power-spectral changes of rat hippocampal EEG induced by GABA antagonists and inverse agonists]. Nihon shinkei seishin yakurigaku zasshi = Japanese journal of psychopharmacology, Volume: 17, Issue: 2	1997
Imipramine distribution among red blood cells, plasma and brain tissue. General physiology and biophysics, Volume: 15, Issue: 1	1996
Chronic desipramine and fluoxetine differentially affect extracellular dopamine in the rat prefrontal cortex. Psychopharmacology, Volume: 127, Issue: 2	1996
Chronic antidepressant drug treatment reduces turning behavior and increases dopamine levels in the medial prefrontal cortex. Brain research, Jan-22, Volume: 707, Issue: 1	1996
Changes in the regulation of 5-hydroxytryptamine release by alpha2-adrenoceptors in the rat hippocampus after long-term desipramine treatment. European journal of pharmacology, Dec-29, Volume: 294, Issue: 2-3	1995
Chronic antidepressant administration increases the expression of cAMP response element binding protein (CREB) in rat hippocampus. The Journal of neuroscience : the official journal of the Society for Neuroscience, Apr-01, Volume: 16, Issue: 7	1996
Amphetamine and antidepressant drug effects on GABA- and NMDA-related seizures. Brain research bulletin, Volume: 30, Issue: 5-6	1993
p-chlorophenylalanine-reversible reduction of sigma binding sites by chronic imipramine treatment in rat brain. European journal of pharmacology, Jun-11, Volume: 237, Issue: 1	1993
Reduction of NMDA-induced behaviour after acute and chronic administration of desipramine in mice. Neuropharmacology, Volume: 32, Issue: 6	1993
Effects of diazepam and desipramine in the forced swimming test: influence of previous experience with the situation. European journal of pharmacology, May-19, Volume: 236, Issue: 2	1993
Chronic antidepressant drug treatment attenuates motor-suppressant effects of apomorphine without changing [3H]GBR 12935 binding. European journal of pharmacology, Nov-09, Volume: 249, Issue: 2	1993
Cyclic AMP and inositol phosphate accumulations in rat brain cortical slices following chronic citalopram or desipramine administration. Drugs under experimental and clinical research, Volume: 20, Issue: 3	1994
Selective serotonin re-uptake inhibitors decrease schedule-induced polydipsia in rats: a potential model for obsessive compulsive disorder. Psychopharmacology, Volume: 112, Issue: 2-3	1993
Design of a desipramine dosing regimen for the rapid induction and maintenance of maximal cortical beta-adrenoceptor downregulation. Neuropharmacology, Volume: 33, Issue: 9	1994
Effect of milnacipran and desipramine on noradrenergic alpha 2-autoreceptor sensitivity. Progress in neuro-psychopharmacology & biological psychiatry, Volume: 18, Issue: 6	1994
Effect of chronic administration of selective 5-hydroxytryptamine and noradrenaline uptake inhibitors on a putative index of 5-HT2C/2B receptor function. Neuropharmacology, Volume: 33, Issue: 12	1994
Effect of long-term administration of antidepressant drugs on the 5-HT3 receptors that enhance the electrically evoked release of [3H]noradrenaline in the rat hippocampus. European journal of pharmacology, Dec-12, Volume: 271, Issue: 1	1994
Chronic antidepressant treatment down-regulates the induction of c-fos mRNA in response to acute stress in rat frontal cortex. Neuropsychopharmacology : official publication of the American College of Neuropsychopharmacology, Volume: 12, Issue: 3	1995
Chronic administration of the antidepressants phenelzine, desipramine, clomipramine, or maprotiline decreases binding to 5-hydroxytryptamine2A receptors without affecting benzodiazepine binding sites in rat brain. Cellular and molecular neurobiology, Volume: 15, Issue: 3	1995
Behavioural response to SKF 38393 and quinpirole following chronic antidepressant treatment. European journal of pharmacology, Apr-24, Volume: 277, Issue: 2-3	1995
Cerebral pharmacokinetics of imipramine in rats after single and multiple dosages. Naunyn-Schmiedeberg's archives of pharmacology, Volume: 317, Issue: 3	1981
Effect of acute and chronic treatment with tricyclic antidepressants on 3-methoxy-4-hydroxyphenylethyleneglycol sulfate (MHPG-SO4) contents in various regions of rat brain. Progress in neuro-psychopharmacology & biological psychiatry, Volume: 6, Issue: 2	1982
(+/-)-4-Aryl-4,5-dihydro-3H-1,3-benzodiazepines. 1. Synthesis and evaluation of (+/-)-4,5-dihydro-2,3-dimethyl-4-phenyl-3H-1,3-benzodiazepine and analogues as potential antidepressant agents. Journal of medicinal chemistry, Volume: 25, Issue: 4	1982
Behavioural evidence for supersensitivity of postsynaptic dopamine receptors in the mesolimbic system after chronic administration of desipramine. European journal of pharmacology, Sep-11, Volume: 74, Issue: 2-3	1981
Increased intracranial self-stimulation in rats after long-term administration of desipramine. Science (New York, N.Y.), Nov-06, Volume: 214, Issue: 4521	1981
Reduced presynaptic dopamine receptor density after chronic antidepressant treatment in rats. Psychiatry research, Volume: 7, Issue: 1	1982
An inverse correlation between serum levels of desmethylimipramine and melatonin-like immunoreactivity in DMI-responsive depressives. Psychiatry research, Volume: 4, Issue: 1	1981
Effects of psychotropic drugs on human sperm motility. Fertility and sterility, Volume: 36, Issue: 4	1981
Concentrations of desipramine in elderly women. The American journal of psychiatry, Volume: 138, Issue: 9	1981
Imipramine and its metabolites: relationship to cerebral catecholamines in rats in vivo. The Journal of pharmacology and experimental therapeutics, Volume: 230, Issue: 2	1984
3H-imipramine and 3H-cyano-imipramine binding in rat brain tissue: effect of long-term antidepressant administration. Journal of neural transmission, Volume: 59, Issue: 4	1984
Effects of chronic desipramine on plasma norepinephrine concentrations and cardiovascular parameters in elderly depressed women: a preliminary report. Biological psychiatry, Volume: 19, Issue: 4	1984
Behavioural changes after acute and chronic administration of typical and atypical antidepressants in rats: interactions with reserpine. Neuroscience letters, Oct-10, Volume: 40, Issue: 3	1983
The effect of acute and chronic administration of desmethylimipramine on responses to stress in rats. Progress in neuro-psychopharmacology & biological psychiatry, Volume: 8, Issue: 4-6	1984
Changes in amphetamine-induced anorexia and stereotypy during chronic treatment with antidepressant drugs. European journal of pharmacology, Mar-02, Volume: 98, Issue: 3-4	1984
Effects of chronic administration of antidepressants on mouse-killing behavior (muricide) in olfactory bulbectomized rats. Pharmacology, biochemistry, and behavior, Volume: 21, Issue: 2	1984
Two-dimensional gel electrophoresis used in neurobiological studies of proteins in discrete areas of the rat brain. Clinical chemistry, Volume: 30, Issue: 12 Pt 1	1984
Chronic and acute administration of typical and atypical antidepressants on activity of brain noradrenaline systems in the rat thiopentone anaesthesia model. Psychopharmacology, Volume: 84, Issue: 3	1984
Cholinergic-dopaminergic interactions and the mechanisms of action of antidepressants. European journal of pharmacology, Oct-28, Volume: 94, Issue: 3-4	1983
Desensitization by antidepressants of central norepinephrine receptor systems coupled to adenylate cyclase. Annals of the New York Academy of Sciences, Volume: 430	1984
beta-Adrenergic receptor regulation and antidepressants: the influence of adrenocorticotropin. Journal of neural transmission, Volume: 57, Issue: 4	1983
Chronic treatment with imipramine: further functional evidence for the enhanced noradrenergic transmission in flexor reflex activity. Naunyn-Schmiedeberg's archives of pharmacology, Volume: 322, Issue: 4	1983
Selective changes in the density of beta 1-adrenergic receptors in rat striatum following chronic drug treatment and adrenalectomy. Brain research, Dec-09, Volume: 252, Issue: 2	1982
Tricyclic antidepressants vary in decreasing alpha 2-adrenoceptor sensitivity with chronic treatment: assessment with clonidine inhibition of acoustic startle. British journal of pharmacology, Volume: 77, Issue: 2	1982
Effect of lithium upon desipramine enhanced shock-elicited fighting in rats. Pharmacology, biochemistry, and behavior, Volume: 17, Issue: 2	1982
Sensitivity in vivo of central alpha 2- and opiate receptors after chronic treatment with various antidepressants. Journal of neural transmission, Volume: 54, Issue: 1-2	1982
Oxaprotiline: induction of central noradrenergic subsensitivity of its (+)-enantiomer. Life sciences, May-17, Volume: 30, Issue: 20	1982
Role of neuronal signal input in the down-regulation of central noradrenergic receptor function by antidepressant drugs. Journal of neurochemistry, Volume: 39, Issue: 1	1982
Alpha 2-adrenoreceptors on human platelets: selective labelling by [3H]clonidine and [3H]yohimbine and competitive inhibition by antidepressant drugs. European journal of pharmacology, Sep-24, Volume: 74, Issue: 4	1981
Long-term effects of two antidepressants on copulatory and exploratory behaviour in the female rat. Acta pharmacologica et toxicologica, Volume: 55, Issue: 3	1984
An increase in sensitivity of rat cingulate cortical neurones to substance P occurs following withdrawal of chronic administration of antidepressant drugs. British journal of pharmacology, Volume: 81, Issue: 4	1984
Differential effects of benzodiazepines and amphetamine on exploratory behaviour in weanling rats: an animal model for anxiolytic activity. Progress in neuro-psychopharmacology & biological psychiatry, Volume: 8, Issue: 1	1984
Effect of desmethylimipramine and reserpine on the concentration of specific proteins in the parietal cortex and the hippocampus of rats as analyzed by two-dimensional gel electrophoresis. The Journal of pharmacology and experimental therapeutics, Volume: 229, Issue: 2	1984
The effect of chronic antidepressant administration on beta-adrenoceptor function of the rat pineal. British journal of pharmacology, Volume: 78, Issue: 1	1983
Chronic but not acute treatment with antidepressants enhances the electroconvulsive seizure response in rats. Neuropharmacology, Volume: 24, Issue: 10	1985
Effects of antidepressant drugs on a quickly-learned conditioned-suppression response in mice. Neuropharmacology, Volume: 24, Issue: 4	1985
[information is derived through text-mining from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Article	Year
Effect of concurrent organic cation transporter blockade on norepinephrine clearance inhibiting- and antidepressant-like actions of desipramine and venlafaxine. European journal of pharmacology, Sep-15, Volume: 883	2020
Application of a physiologically based pharmacokinetic model for the prediction of mirabegron plasma concentrations in a population with severe renal impairment. Biopharmaceutics & drug disposition, Volume: 40, Issue: 5-6	2019
Development and Qualification of Physiologically Based Pharmacokinetic Models for Drugs With Atypical Distribution Behavior: A Desipramine Case Study. CPT: pharmacometrics & systems pharmacology, Volume: 6, Issue: 5	2017
The Use of In Vitro Data and Physiologically-Based Pharmacokinetic Modeling to Predict Drug Metabolite Exposure: Desipramine Exposure in Cytochrome P4502D6 Extensive and Poor Metabolizers Following Administration of Imipramine. Drug metabolism and disposition: the biological fate of chemicals, Volume: 44, Issue: 10	2016
Pharmacokinetic and pharmacodynamic interactions between almorexant, a dual orexin receptor antagonist, and desipramine. European neuropsychopharmacology : the journal of the European College of Neuropsychopharmacology, Volume: 24, Issue: 8	2014
Effects of desvenlafaxine on the pharmacokinetics of desipramine in healthy adults. International clinical psychopharmacology, Volume: 28, Issue: 2	2013
Predicted metabolic drug clearance with increasing adult age. British journal of clinical pharmacology, Volume: 75, Issue: 4	2013
Desipramine, substrate for CYP2D6 activity: population pharmacokinetic model and design elements of drug-drug interaction trials. British journal of clinical pharmacology, Volume: 70, Issue: 4	2010
Comparison of fused-core and conventional particle size columns by LC-MS/MS and UV: application to pharmacokinetic study. Journal of pharmaceutical and biomedical analysis, Oct-15, Volume: 50, Issue: 3	2009
Physicochemical determinants of human renal clearance. Journal of medicinal chemistry, Aug-13, Volume: 52, Issue: 15	2009
The effects of desvenlafaxine and paroxetine on the pharmacokinetics of the cytochrome P450 2D6 substrate desipramine in healthy adults. Journal of clinical pharmacology, Volume: 49, Issue: 2	2009
An assessment of drug-drug interactions: the effect of desvenlafaxine and duloxetine on the pharmacokinetics of the CYP2D6 probe desipramine in healthy subjects. Drug metabolism and disposition: the biological fate of chemicals, Volume: 36, Issue: 12	2008
First-principle, structure-based prediction of hepatic metabolic clearance values in human. European journal of medicinal chemistry, Volume: 44, Issue: 4	2009
Pharmacokinetic and pharmacodynamic studies of drug interaction following oral administration of imipramine and sodium alginate in rats. Naunyn-Schmiedeberg's archives of pharmacology, Volume: 378, Issue: 1	2008
Trend analysis of a database of intravenous pharmacokinetic parameters in humans for 670 drug compounds. Drug metabolism and disposition: the biological fate of chemicals, Volume: 36, Issue: 7	2008
Coadministration of nefazodone and desipramine: a pharmacokinetic interaction study. JPMA. The Journal of the Pakistan Medical Association, Volume: 57, Issue: 5	2007
Prediction of drug-drug interactions for AUCoral of high clearance drug from in vitro data: utilization of a microtiter plate assay and a dispersion model. Current drug metabolism, Volume: 7, Issue: 2	2006
Voltammetric assessment of dopamine clearance in the absence of the dopamine transporter: no contribution of other transporters in core or shell of nucleus accumbens. Journal of neuroscience methods, Dec-30, Volume: 140, Issue: 1-2	2004
Effects of repeated cocaine on the release and clearance of dopamine within the rat medial prefrontal cortex. Synapse (New York, N.Y.), Volume: 55, Issue: 2	2005
Impact of CYP2D6 intermediate metabolizer alleles on single-dose desipramine pharmacokinetics. Pharmacogenetics, Volume: 14, Issue: 5	2004
Prediction of human volume of distribution values for neutral and basic drugs. 2. Extended data set and leave-class-out statistics. Journal of medicinal chemistry, Feb-26, Volume: 47, Issue: 5	2004
Effect of the novel anxiolytic drug deramciclane on cytochrome P(450) 2D6 activity as measured by desipramine pharmacokinetics. European journal of clinical pharmacology, Volume: 59, Issue: 12	2004
Effect of terbinafine on the pharmacokinetics and pharmacodynamics of desipramine in healthy volunteers identified as cytochrome P450 2D6 (CYP2D6) extensive metabolizers. Journal of clinical pharmacology, Volume: 42, Issue: 11	2002
Prediction of volume of distribution values in humans for neutral and basic drugs using physicochemical measurements and plasma protein binding data. Journal of medicinal chemistry, Jun-20, Volume: 45, Issue: 13	2002
Lack of cocaine effect on dopamine clearance in the core and shell of the nucleus accumbens of dopamine transporter knock-out mice. The Journal of neuroscience : the official journal of the Society for Neuroscience, May-15, Volume: 22, Issue: 10	2002
Duplication of CYP2D6 predicts high clearance of desipramine but high clearance does not predict duplication of CYP2D6. European journal of clinical pharmacology, Volume: 57, Issue: 2	2001
Spatiotemporal interaction of alpha(2) autoreceptors and noradrenaline transporters in the rat locus coeruleus: implications for volume transmission. Journal of neurochemistry, Volume: 74, Issue: 6	2000
Desipramine clearance in children and adolescents: absence of effect of development and gender. Journal of the American Academy of Child and Adolescent Psychiatry, Volume: 38, Issue: 1	1999
Clinical pharmacokinetics of acamprosate. Clinical pharmacokinetics, Volume: 35, Issue: 5	1998
The effect of sertraline on the pharmacokinetics of desipramine and imipramine. Clinical pharmacology and therapeutics, Volume: 62, Issue: 2	1997
Desipramine pharmacokinetics when coadministered with paroxetine or sertraline in extensive metabolizers. Journal of clinical psychopharmacology, Volume: 17, Issue: 4	1997
Effect of ketoconazole on the pharmacokinetics of imipramine and desipramine in healthy subjects. British journal of clinical pharmacology, Volume: 43, Issue: 3	1997
Effects of desipramine and fluvoxamine on timing behavior investigated with the fixed-interval peak procedure and the interval bisection task. Psychopharmacology, Volume: 125, Issue: 3	1996
Effects of catechol-O-methyltransferase inhibition on the plasma clearance of noradrenaline and the formation of 3,4-dihydroxyphenylglycol in the rabbit. Naunyn-Schmiedeberg's archives of pharmacology, Volume: 347, Issue: 2	1993
DRL interresponse-time distributions: quantification by peak deviation analysis. Journal of the experimental analysis of behavior, Volume: 60, Issue: 2	1993
Effect of fluvoxamine on the pharmacokinetics of imipramine and desipramine in healthy subjects. Therapeutic drug monitoring, Volume: 15, Issue: 3	1993
Pharmacokinetics of desipramine coadministered with sertraline or fluoxetine. Journal of clinical psychopharmacology, Volume: 14, Issue: 2	1994
Measurement and pharmacokinetic analysis of imipramine and its metabolite by brain microdialysis. British journal of pharmacology, Volume: 112, Issue: 2	1994
The pharmacodynamics of desipramine and desmethyldesipramine in rats. The Journal of pharmacology and experimental therapeutics, Volume: 270, Issue: 2	1994
Effects of specific antibody Fab fragments on desipramine pharmacokinetics in the rat in vivo and in the isolated, perfused liver. The Journal of pharmacology and experimental therapeutics, Volume: 272, Issue: 3	1995
Monoamine uptake inhibitors alter cocaine pharmacokinetics. Psychopharmacology, Volume: 112, Issue: 4	1993
Desipramine and 2-hydroxy-desipramine pharmacokinetics in normal volunteers. European journal of clinical pharmacology, Volume: 19, Issue: 1	1981
Cerebral pharmacokinetics of imipramine in rats after single and multiple dosages. Naunyn-Schmiedeberg's archives of pharmacology, Volume: 317, Issue: 3	1981
Peak homogeneity determination for the validation of high-performance liquid chromatographic assay methods. Journal of pharmaceutical sciences, Volume: 71, Issue: 3	1982
The clinical application of tricyclic antidepressant pharmacokinetics and plasma levels. The American journal of psychiatry, Volume: 137, Issue: 6	1980
Comparison of single-dose pharmacokinetics of imipramine and maprotiline in the elderly. Psychopharmacology, Volume: 70, Issue: 1	1980
Desipramine pharmacokinetics in Chinese and Caucasian volunteers. British journal of clinical pharmacology, Volume: 17, Issue: 4	1984
Pharmacodynamics of nomifensine: a review of studies in healthy subjects. The Journal of clinical psychiatry, Volume: 45, Issue: 4 Pt 2	1984
Active metabolites of antidepressants: pharmacodynamics and relevant pharmacokinetics. Advances in biochemical psychopharmacology, Volume: 39	1984
Pharmacokinetic linearity of desipramine hydrochloride. Journal of pharmaceutical sciences, Volume: 70, Issue: 9	1981
Pharmacokinetic interaction of disulfiram and antidepressants. The American journal of psychiatry, Volume: 142, Issue: 11	1985
Idiosyncratic pharmacokinetics complicating treatment of major depression in an elderly woman. The Journal of nervous and mental disease, Volume: 173, Issue: 9	1985
Nonlinear desipramine pharmacokinetics: a case study. Journal of clinical psychopharmacology, Volume: 5, Issue: 1	1985
Pharmacokinetics of desipramine in Caucasian and Asian volunteers. The American journal of psychiatry, Volume: 143, Issue: 9	1986
Possible nonlinear pharmacokinetics of desipramine after once daily dosing. Pharmacopsychiatry, Volume: 19, Issue: 2	1986
Clinical pharmacokinetics of imipramine and desipramine in alcoholics and normal volunteers. Clinical pharmacology and therapeutics, Volume: 43, Issue: 5	1988
Multiple-dose pharmacokinetics of imipramine and its major active and conjugated metabolites in depressed patients. Journal of clinical psychopharmacology, Volume: 8, Issue: 1	1988
Determination of serum desipramine and 2-hydroxydesipramine for pharmacokinetic applications by HPLC with ultraviolet detection. Clinical chemistry, Volume: 35, Issue: 10	1989
Pharmacokinetics of desipramine in Asian and Caucasian volunteers. Psychopharmacology bulletin, Volume: 25, Issue: 3	1989
Sympathetic vascular control of the pig nasal mucosa: adrenoceptor mechanisms in blood flow and volume control. British journal of pharmacology, Volume: 97, Issue: 4	1989
Correlative changes of serotonin and catecholamines with pharmacokinetic alterations of imipramine in rat brain. European journal of pharmacology, Jun-20, Volume: 165, Issue: 2-3	1989
Vinpocetine therapy does not change imipramine pharmacokinetics in man. International journal of clinical pharmacology, therapy, and toxicology, Volume: 28, Issue: 3	1990
Imipramine pharmacokinetics in depressed geriatric patients. International journal of clinical pharmacology research, Volume: 10, Issue: 3	1990
Effects of desipramine on norepinephrine clearance in congestive heart failure. The American journal of physiology, Volume: 259, Issue: 2 Pt 1	1990
Clinical pharmacokinetics of imipramine and desipramine. Clinical pharmacokinetics, Volume: 18, Issue: 5	1990
Chronopharmacokinetics of imipramine and desipramine in rat forebrain and plasma after single and chronic treatment with imipramine. Chronobiology international, Volume: 8, Issue: 3	1991
Population pharmacokinetics of imipramine in children. European journal of clinical pharmacology, Volume: 43, Issue: 1	1992
A comparative study on desipramine pharmacokinetics in the rat brain after administration of desipramine or imipramine. The Journal of pharmacy and pharmacology, Volume: 44, Issue: 5	1992
Pharmacokinetics of lofepramine in man: relationship to inhibition of noradrenaline uptake. European journal of clinical pharmacology, Feb-06, Volume: 9, Issue: 4	1976
Comparative pharmacokinetics of zimelidine and desipramine in man following acute and chronic administration. Psychiatry research, Volume: 1, Issue: 3	1979
[information is derived through text-mining from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Article	Year
Pharmacological treatment for attention deficit hyperactivity disorder (ADHD) in children with comorbid tic disorders. The Cochrane database of systematic reviews, 06-26, Volume: 6	2018
Development and Qualification of Physiologically Based Pharmacokinetic Models for Drugs With Atypical Distribution Behavior: A Desipramine Case Study. CPT: pharmacometrics & systems pharmacology, Volume: 6, Issue: 5	2017
The Use of In Vitro Data and Physiologically-Based Pharmacokinetic Modeling to Predict Drug Metabolite Exposure: Desipramine Exposure in Cytochrome P4502D6 Extensive and Poor Metabolizers Following Administration of Imipramine. Drug metabolism and disposition: the biological fate of chemicals, Volume: 44, Issue: 10	2016
Development of Novel Alkoxyisoxazoles as Sigma-1 Receptor Antagonists with Antinociceptive Efficacy. Journal of medicinal chemistry, 07-14, Volume: 59, Issue: 13	2016
Age-related changes in the antidepressant-like effect of desipramine and fluoxetine in the rat forced-swim test. Behavioural pharmacology, Volume: 27, Issue: 1	2016
Factors influencing behavior in the forced swim test. Physiology & behavior, Jun-13, Volume: 118	2013
A depressive phenotype induced by Bacille Calmette Guérin in 'susceptible' animals: sensitivity to antidepressants. Psychopharmacology, Volume: 226, Issue: 3	2013
The effects of isolated and enriched housing conditions on baseline and drug-induced behavioural responses in the male rat. Behavioural brain research, Oct-01, Volume: 234, Issue: 2	2012
Discovery of novel selective norepinephrine inhibitors: 1-(2-morpholin-2-ylethyl)-3-aryl-1,3-dihydro-2,1,3-benzothiadiazole 2,2-dioxides (WYE-114152). Journal of medicinal chemistry, Oct-13, Volume: 54, Issue: 19	2011
FDA-approved drug labeling for the study of drug-induced liver injury. Drug discovery today, Volume: 16, Issue: 15-16	2011
Automated experimental system capturing three behavioral components during murine forced swim test. Life sciences, Feb-28, Volume: 88, Issue: 9-10	2011
The effects of desvenlafaxine and paroxetine on the pharmacokinetics of the cytochrome P450 2D6 substrate desipramine in healthy adults. Journal of clinical pharmacology, Volume: 49, Issue: 2	2009
A novel approach to the prediction of drug-drug interactions in humans based on the serum incubation method. Drug metabolism and pharmacokinetics, Volume: 23, Issue: 5	2008
Norepinephrine transporter regulation mediates the long-term behavioral effects of the antidepressant desipramine. Neuropsychopharmacology : official publication of the American College of Neuropsychopharmacology, Volume: 33, Issue: 13	2008
Efficacy of imipramine in psychotic versus nonpsychotic depression. Journal of clinical psychopharmacology, Volume: 28, Issue: 2	2008
Antidepressant-like effects of serotonin type-3 antagonist, ondansetron: an investigation in behaviour-based rodent models. Behavioural pharmacology, Volume: 19, Issue: 1	2008
Noninvasive quantitation of drug concentration in prostate and seminal vesicles: improvement and validation with desipramine and aspirin. Journal of clinical pharmacology, Volume: 48, Issue: 2	2008
Fast urinary screening for imipramine and desipramine using on-line solid-phase extraction and selective derivatization. Journal of chromatography. B, Analytical technologies in the biomedical and life sciences, Oct-01, Volume: 857, Issue: 2	2007
Appropriate dosing regimens for treating juvenile rats with desipramine for neuropharmacological and behavioral studies. Journal of neuroscience methods, Jun-15, Volume: 163, Issue: 1	2007
Platelet imidazoline receptors as state marker of depressive symptomatology. Journal of psychiatric research, Volume: 42, Issue: 1	2008
Delayed effects of antidepressant drugs in rats. Behavioural pharmacology, Volume: 17, Issue: 8	2006
Differential alpha-mediated inhibition of dopamine and noradrenaline release in the parietal and occipital cortex following noradrenaline transporter blockade. Journal of neurochemistry, Volume: 98, Issue: 1	2006
Antidepressants and REM sleep in Wistar-Kyoto and Sprague-Dawley rats. European journal of pharmacology, Oct-17, Volume: 522, Issue: 1-3	2005
Clinical response to tricyclic antidepressants in functional bowel disorders is not related to dosage. The American journal of gastroenterology, Volume: 100, Issue: 3	2005
Excess fatality from desipramine and dosage recommendations. Therapeutic drug monitoring, Volume: 26, Issue: 5	2004
Antidepressant-like activity of corticotropin-releasing factor type-1 receptor antagonists in mice. European journal of pharmacology, Sep-19, Volume: 499, Issue: 1-2	2004
Comparative effects of duloxetine and desipramine on sleep EEG in healthy subjects. Psychopharmacology, Volume: 177, Issue: 4	2005
Reduction of vascular noradrenaline sensitivity by AT1 antagonists depends on functional sympathetic innervation. Hypertension (Dallas, Tex. : 1979), Volume: 44, Issue: 3	2004
Duloxetine increases serotonin and norepinephrine availability in healthy subjects: a double-blind, controlled study. Neuropsychopharmacology : official publication of the American College of Neuropsychopharmacology, Volume: 28, Issue: 9	2003
Human variability in polymorphic CYP2D6 metabolism: is the kinetic default uncertainty factor adequate? Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association, Volume: 40, Issue: 11	2002
Mimosa pudica may possess antidepressant actions in the rat. Phytomedicine : international journal of phytotherapy and phytopharmacology, Volume: 6, Issue: 5	1999
Characterization of nicotinic agonist-induced [(3)H]dopamine release from synaptosomes prepared from four mouse brain regions. The Journal of pharmacology and experimental therapeutics, Volume: 301, Issue: 2	2002
Increased neuronal activity in locus coeruleus from adult rats undernourished at perinatal age: its reversal by desipramine. Life sciences, Oct-12, Volume: 69, Issue: 21	2001
A possible indirect sympathomimetic action of metformin in the arterial vessel wall of spontanously hypertensive rats. Life sciences, Jul-20, Volume: 69, Issue: 9	2001
Comparison of desipramine and cognitive/behavioral therapy in the treatment of elderly outpatients with mild-to-moderate depression. The American journal of geriatric psychiatry : official journal of the American Association for Geriatric Psychiatry,Summer, Volume: 9, Issue: 3	2001
Treatment of attention-deficit/hyperactivity disorder. Evidence report/technology assessment (Summary), Issue: 11	1999
Differential response to antidepressants in women with premenstrual syndrome/premenstrual dysphoric disorder: a randomized controlled trial. Archives of general psychiatry, Volume: 56, Issue: 10	1999
Comparison of the effects of venlafaxine, desipramine, and paroxetine on noradrenaline- and methoxamine-evoked constriction of the dorsal hand vein. British journal of clinical pharmacology, Volume: 48, Issue: 3	1999
Cardiovascular effects of desipramine in children and adults during exercise testing. Journal of the American Academy of Child and Adolescent Psychiatry, Volume: 38, Issue: 2	1999
Clinical pharmacokinetics of acamprosate. Clinical pharmacokinetics, Volume: 35, Issue: 5	1998
Mazindol, nomifensine and desmethylimipramine inhibit potassium-induced release of dopamine: effect of stimulus strength. Journal of neural transmission (Vienna, Austria : 1996), Volume: 105, Issue: 6-7	1998
Elevation of extracellular cortical noradrenaline may contribute to the antidepressant activity of zotepine: an in vivo microdialysis study in freely moving rats. Neuropharmacology, Volume: 37, Issue: 7	1998
Possible involvement of norepinephrine transporter activity in the pulsatility of hypothalamic gonadotropin-releasing hormone release: influence of the gonad. Journal of neuroendocrinology, Volume: 10, Issue: 1	1998
Acute lung failure induced by tricyclic antidepressants. Toxicology and applied pharmacology, Volume: 146, Issue: 2	1997
Effect of the tricyclic antidepressant desipramine on protein kinase C in rat brain and rabbit platelets in vitro. Psychiatry and clinical neurosciences, Volume: 51, Issue: 4	1997
Effects of tricyclic and tetracyclic antidepressants on the three subtypes of GABA transporter. Neuroscience research, Volume: 29, Issue: 1	1997
The effect of sertraline on the pharmacokinetics of desipramine and imipramine. Clinical pharmacology and therapeutics, Volume: 62, Issue: 2	1997
Desipramine pharmacokinetics when coadministered with paroxetine or sertraline in extensive metabolizers. Journal of clinical psychopharmacology, Volume: 17, Issue: 4	1997
A computer model and program for xenobiotic disposition during pregnancy. Computer methods and programs in biomedicine, Volume: 53, Issue: 3	1997
[A study of the effects of antidepressants on the GABAA receptor and its complex based on the drug actions on the power-spectral changes of rat hippocampal EEG induced by GABA antagonists and inverse agonists]. Nihon shinkei seishin yakurigaku zasshi = Japanese journal of psychopharmacology, Volume: 17, Issue: 2	1997
Gender difference in cocaine-induced HPA axis activation. Neuropsychopharmacology : official publication of the American College of Neuropsychopharmacology, Volume: 16, Issue: 6	1997
H+ permeation and pH regulation at a mammalian serotonin transporter. The Journal of neuroscience : the official journal of the Society for Neuroscience, Apr-01, Volume: 17, Issue: 7	1997
Relationship between plasma desipramine levels, CYP2D6 phenotype and clinical response to desipramine: a prospective study. European journal of clinical pharmacology, Volume: 51, Issue: 5	1997
2-Hydroxydesipramine and desipramine plasma levels: how are they related to antidepressant response? International clinical psychopharmacology, Volume: 11, Issue: 4	1996
Concurrent treatment of nonresistant major depression with desipramine and lithium: a double-blind, placebo-controlled study. Journal of clinical psychopharmacology, Volume: 17, Issue: 1	1997
Exposure to threshold doses of nicotine in utero: III. Augmentation of the prolactin and ACTH response to 8-OH DPAT by desipramine treatment is compromised in adult male offspring. Neurotoxicology,Summer, Volume: 17, Issue: 2	1996
Intrathecal Tyr-W-MIF-1 produces potent, naloxone-reversible analgesia modulated by alpha 2-adrenoceptors. European journal of pharmacology, Mar-18, Volume: 298, Issue: 3	1996
[Pharmacological treatment of delusional depression]. Minerva psichiatrica, Volume: 37, Issue: 1	1996
ECG changes in pediatric patients on tricyclic antidepressants, desipramine, and imipramine. Canadian journal of psychiatry. Revue canadienne de psychiatrie, Volume: 41, Issue: 2	1996
Comparison of the effects of desipramine on noradrenaline- and methoxamine-evoked venoconstriction in man. British journal of clinical pharmacology, Volume: 40, Issue: 5	1995
Ovine desipramine antibody fragments reverse desipramine cardiovascular toxicity in the rat. Annals of emergency medicine, Volume: 27, Issue: 3	1996
Central analgesic effects of desipramine, fluvoxamine, and moclobemide after single oral dosing: a study in healthy volunteers. Clinical pharmacology and therapeutics, Volume: 54, Issue: 3	1993
Effect of fluvoxamine on the pharmacokinetics of imipramine and desipramine in healthy subjects. Therapeutic drug monitoring, Volume: 15, Issue: 3	1993
Fluvoxamine-induced alterations in plasma concentrations of imipramine and desipramine in depressed patients. International journal of clinical pharmacology research, Volume: 13, Issue: 3	1993
Pharmacokinetics of desipramine coadministered with sertraline or fluoxetine. Journal of clinical psychopharmacology, Volume: 14, Issue: 2	1994
Polymorphism in the metabolism of drugs, including antidepressant drugs: comments on phenotyping. Journal of psychiatry & neuroscience : JPN, Volume: 19, Issue: 1	1994
Plasma levels and efficacy of imipramine treatment for enuresis. Journal of the American Academy of Child and Adolescent Psychiatry, Volume: 33, Issue: 1	1994
Fluoxetine and desipramine selectively attenuate 2'-NH2-MPTP-induced depletions in serotonin and norepinephrine. European journal of pharmacology, Dec-07, Volume: 250, Issue: 2	1993
Desipramine-induced increase in norepinephrine transporter mRNA is not mediated via alpha 2 receptors. Brain research. Molecular brain research, Volume: 27, Issue: 2	1994
Design of a desipramine dosing regimen for the rapid induction and maintenance of maximal cortical beta-adrenoceptor downregulation. Neuropharmacology, Volume: 33, Issue: 9	1994
Potentiation of intrathecal DAMGO antinociception, but not gastrointestinal transit inhibition, by 5-hydroxytryptamine and norepinephrine uptake blockade. Life sciences, Volume: 56, Issue: 4	1995
Cardiovascular effects of cocaine in humans: laboratory studies. Drug and alcohol dependence, Volume: 37, Issue: 3	1995
Effects of monoamine reuptake inhibitors on cocaine self-administration in rats. Pharmacology, biochemistry, and behavior, Volume: 51, Issue: 4	1995
Desipramine and 2-hydroxy-desipramine pharmacokinetics in normal volunteers. European journal of clinical pharmacology, Volume: 19, Issue: 1	1981
Anticholinergic effects and plasma desipramine levels. Clinical pharmacology and therapeutics, Volume: 28, Issue: 5	1980
Male rat sexual behavior compared after 6-OHDA and electrolytic lesions in the dorsal NA bundle region of the midbrain. Brain research, Dec-08, Volume: 202, Issue: 2	1980
Electrocardiogram changes and plasma desipramine levels during treatment of depression. Clinical pharmacology and therapeutics, Volume: 27, Issue: 6	1980
Cerebral pharmacokinetics of imipramine in rats after single and multiple dosages. Naunyn-Schmiedeberg's archives of pharmacology, Volume: 317, Issue: 3	1981
Effects of reserpinization, surgical denervation and in vitro chemical denervation with 6-hydroxydopamine on the contractile response of isolated rabbit ear artery to propranolol. Blood vessels, Volume: 18, Issue: 4-5	1981
Behavioural evidence for supersensitivity of postsynaptic dopamine receptors in the mesolimbic system after chronic administration of desipramine. European journal of pharmacology, Sep-11, Volume: 74, Issue: 2-3	1981
The electrocardiographic and anticholinergic effects of trazodone and imipramine in man. European journal of clinical pharmacology, Volume: 23, Issue: 5	1982
Desipramine plasma concentration and antidepressant response. Archives of general psychiatry, Volume: 39, Issue: 12	1982
Different pharmacokinetic and pharmacological effects following acute and chronic treatment with imipramine. Journal of neural transmission, Volume: 54, Issue: 3-4	1982
Estimating steady state desipramine levels in noninstitutionalized elderly patients using single dose disposition parameters. Journal of clinical psychopharmacology, Volume: 2, Issue: 3	1982
3H-mepyramine binding in various regions of rat brain following chronic treatment with different classes of antidepressant drugs. Progress in neuro-psychopharmacology & biological psychiatry, Volume: 6, Issue: 4-6	1982
Role of serotonin in the blockade of muricidal behavior by tricyclic antidepressants. Pharmacology, biochemistry, and behavior, Volume: 17, Issue: 4	1982
Effects of desmethylimipramine on plasma norepinephrine, pulse, and blood pressure. Clinical pharmacology and therapeutics, Volume: 33, Issue: 4	1983
Somatic symptoms in depression and antidepressants. The Journal of clinical psychiatry, Volume: 44, Issue: 1	1983
The effect of repeated desipramine administration on water intake in rats. Psychopharmacology, Volume: 77, Issue: 2	1982
Prediction of steady state plasma and saliva levels of desmethylimipramine using a single dose, single time point procedure. Psychopharmacology, Volume: 74, Issue: 2	1981
Desipramine pharmacokinetics in Chinese and Caucasian volunteers. British journal of clinical pharmacology, Volume: 17, Issue: 4	1984
Influence of the antidepressant binodaline on biogenic amine uptake and brain levels in the rat. Arzneimittel-Forschung, Volume: 33, Issue: 6	1983
Liquid chromatographic separation of antidepressant drugs: I. Tricyclics. Therapeutic drug monitoring, Volume: 5, Issue: 3	1983
Concentrations of imipramine and its metabolites during enuresis therapy. Pediatric pharmacology (New York, N.Y.), Volume: 4, Issue: 4	1984
Monitoring of serum levels of imipramine and desipramine and individualization of dose in enuretic children. Therapeutic drug monitoring, Volume: 6, Issue: 4	1984
Tetrabenazine-induced depletion of brain monoamines: characterization and interaction with selected antidepressants. European journal of pharmacology, Jul-20, Volume: 102, Issue: 3-4	1984
The nonlinear kinetics of desipramine and 2-hydroxydesipramine in plasma. Clinical pharmacology and therapeutics, Volume: 36, Issue: 3	1984
Implications of dosing tricyclic antidepressants and benzodiazepines in geriatrics. The Psychiatric clinics of North America, Volume: 7, Issue: 4	1984
Neuroendocrine dysfunction and response to tricyclic antidepressants. The Journal of clinical psychiatry, Volume: 45, Issue: 9	1984
The analysis and disposition of imipramine and its active metabolites in man. Psychopharmacology, Volume: 82, Issue: 4	1984
[information is derived through text-mining from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Article	Year
Effects of iloperidone, combined with desipramine, on alcohol drinking in the Syrian golden hamster. Neuropharmacology, Volume: 105	2016
Clinical drug-drug interaction assessment of ivacaftor as a potential inhibitor of cytochrome P450 and P-glycoprotein. Journal of clinical pharmacology, Volume: 55, Issue: 1	2015
Classification of inhibitors of hepatic organic anion transporting polypeptides (OATPs): influence of protein expression on drug-drug interactions. Journal of medicinal chemistry, May-24, Volume: 55, Issue: 10	2012
In vitro-to-in vivo predictions of drug-drug interactions involving multiple reversible inhibitors. Expert opinion on drug metabolism & toxicology, Volume: 8, Issue: 4	2012
Desipramine, substrate for CYP2D6 activity: population pharmacokinetic model and design elements of drug-drug interaction trials. British journal of clinical pharmacology, Volume: 70, Issue: 4	2010
Antidepressant-like or anxiolytic-like actions of topiramate alone or co-administered with intra-lateral septal infusions of neuropeptide Y in male Wistar rats. Peptides, Volume: 31, Issue: 6	2010
Disposition of desipramine, a sensitive cytochrome P450 2D6 substrate, when coadministered with intravenous temsirolimus. Cancer chemotherapy and pharmacology, Volume: 64, Issue: 2	2009
A novel approach to the prediction of drug-drug interactions in humans based on the serum incubation method. Drug metabolism and pharmacokinetics, Volume: 23, Issue: 5	2008
An assessment of drug-drug interactions: the effect of desvenlafaxine and duloxetine on the pharmacokinetics of the CYP2D6 probe desipramine in healthy subjects. Drug metabolism and disposition: the biological fate of chemicals, Volume: 36, Issue: 12	2008
Prediction and identification of drug interactions with the human ATP-binding cassette transporter multidrug-resistance associated protein 2 (MRP2; ABCC2). Journal of medicinal chemistry, Jun-12, Volume: 51, Issue: 11	2008
Pharmacokinetic and pharmacodynamic studies of drug interaction following oral administration of imipramine and sodium alginate in rats. Naunyn-Schmiedeberg's archives of pharmacology, Volume: 378, Issue: 1	2008
An in vitro mechanistic study to elucidate the desipramine/bupropion clinical drug-drug interaction. Drug metabolism and disposition: the biological fate of chemicals, Volume: 36, Issue: 7	2008
Antidepressant-like activity of selective serotonin reuptake inhibitors combined with a NK1 receptor antagonist in the mouse forced swimming test. Behavioural brain research, Sep-25, Volume: 172, Issue: 2	2006
Pharmacokinetics of desipramine HCl when administered with cinacalcet HCl. European journal of clinical pharmacology, Volume: 63, Issue: 2	2007
Prediction of drug-drug interactions for AUCoral of high clearance drug from in vitro data: utilization of a microtiter plate assay and a dispersion model. Current drug metabolism, Volume: 7, Issue: 2	2006
The human norepinephrine transporter in combination with 11C-m-hydroxyephedrine as a reporter gene/reporter probe for PET of gene therapy. Journal of nuclear medicine : official publication, Society of Nuclear Medicine, Volume: 46, Issue: 12	2005
Comparison of either norepinephrine-uptake inhibitors or phentermine combined with serotonergic agents on food intake in rats. Psychopharmacology, Volume: 149, Issue: 1	2000
Inhibition of desipramine hydroxylation (Cytochrome P450-2D6) in vitro by quinidine and by viral protease inhibitors: relation to drug interactions in vivo. Journal of pharmaceutical sciences, Volume: 87, Issue: 10	1998
Desipramine pharmacokinetics when coadministered with paroxetine or sertraline in extensive metabolizers. Journal of clinical psychopharmacology, Volume: 17, Issue: 4	1997
Trypanocidal resistance in Trypanosoma evansi in vitro: effects of verapamil, cyproheptidine, desipramine and chlorpromazine alone and in combination with trypanocides. Veterinary parasitology, Volume: 62, Issue: 1-2	1996
Pharmacokinetics of desipramine coadministered with sertraline or fluoxetine. Journal of clinical psychopharmacology, Volume: 14, Issue: 2	1994
Effects of amitriptyline, desipramine and zimeldine, alone and in combination with ethanol, on information processing and memory in healthy volunteers. Acta psychiatrica Scandinavica. Supplementum, Volume: 308	1983
Analysis of the inhibition of pethidine N-demethylation by monoamine oxidase inhibitors and some other drugs with special reference to drug interactions in man. British journal of pharmacology, Volume: 44, Issue: 1	1972
Drug interactions and vasoconstrictors used in local anesthetic solutions. Oral surgery, oral medicine, and oral pathology, Volume: 59, Issue: 6	1985
Comparison of the serum levels in primary non-agitated depressed out-patients treated with imipramine in combination with placebo, diazepam or dixyrazine. Acta psychiatrica Scandinavica, Volume: 75, Issue: 4	1987
A study of the effects of desipramine treatment alone and in combination with L-triiodothyronine on 6-sulphatoxymelatonin excretion in depressed patients. The British journal of psychiatry : the journal of mental science, Volume: 155	1989
Drug-drug interactions of fluoxetine with tricyclics. Psychosomatics,Summer, Volume: 31, Issue: 3	1990
Effects of chronic exposure to ethanol alone and in combination with desipramine on beta-adrenoceptors of rat brain. European journal of pharmacology, Feb-27, Volume: 177, Issue: 3	1990
[information is derived through text-mining from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

desipramine

Description

Cross-References

Synonyms (137)

Research Excerpts

Overview

Effects

Actions

Treatment

Roles (9)

Drug Classes (2)

Pathways (4)

Protein Targets (89)

Potency Measurements

Inhibition Measurements

Activation Measurements

Other Measurements

Biological Processes (318)

Molecular Functions (146)

Ceullar Components (75)

Bioassays (497)

Research

Studies (5,498)

Study Types

Clinical Trials (38)

Trial Overview

Trial Outcomes

Number of Participants With Abnormal Transaminase Values

Number of Participants With Change in Q-T Interval on ECG

Number of Participants With a Tumor Response

Plasma Pharmacokinetics of LY2603618: the Area Under the Plasma Concentration Versus Time Curve From Time Zero to Infinity [AUC(0-∞)]

Plasma Pharmacokinetics of LY2603618: the Area Under the Plasma Concentration Versus Time Curve From Time Zero to the Last Observed Plasma Concentration of LY2603618 [AUC(0-tlast)]

Plasma Pharmacokinetics of LY2603618: the Maximum Concentration of LY2603618 in the Plasma (Cmax)

Plasma Pharmacokinetics of Desipramine: the Area Under the Plasma Concentration Versus Time Curve From Time Zero to Infinity [AUC(0-∞)]

Plasma Pharmacokinetics of Desipramine: the Area Under the Plasma Concentration Versus Time Curve From Time Zero to the Last Observed Plasma Concentration of Desipramine [AUC(0-tlast)]

Plasma Pharmacokinetics of Desipramine: the Maximum Concentration of Desipramine in the Plasma (Cmax)

Number of Enrolled Participants With Achalasia

Number of Enrolled Participants With Active Ulceration of the Stomach and/or Duodenum.

Number of Enrolled Participants With Anxiety and/or Depression

Number of Enrolled Participants With Aperistalsis

Number of Enrolled Participants With Belching Disorders

Number of Enrolled Participants With Candida Esophagitis.

Number of Enrolled Participants With Chronic Idiopathic Nausea

Number of Enrolled Participants With Cyclic Vomiting Syndrome

Number of Enrolled Participants With Distal Esophageal Spasm

Number of Enrolled Participants With Eosinophilic Esophagitis

Number of Enrolled Participants With Esophageal Ulceration.

Number of Enrolled Participants With Functional Bloating

Number of Enrolled Participants With Functional Chest Pain of Presumed Esophageal Origin

Number of Enrolled Participants With Functional Diarrhea

Number of Enrolled Participants With Functional Dysphagia

Number of Enrolled Participants With Functional Gallbladder Disorder

Number of Enrolled Participants With Functional Heartburn

Number of Enrolled Participants With Functional Vomiting

Number of Enrolled Participants With Gastric Outlet Obstruction

Number of Enrolled Participants With Globus

Number of Enrolled Participants With Hypertensive Peristalsis

Number of Enrolled Participants With Ineffective Esophageal Motility

Number of Enrolled Participants With Irritable Bowel Syndrome

Number of Enrolled Participants With Jackhammer Esophagus

Number of Enrolled Participants With Neoplasm of the Esophagus, Stomach or Duodenum

Number of Enrolled Participants With Nutcracker Esophagus

Number of Enrolled Participants With Rapid Contraction

Number of Enrolled Participants With Reflux Esophagus.

Number of Enrolled Participants With Unspecified Functional Bowel Disorder

Number of Enrolled Participants With Weak Peristalsis I

Number of Enrolled Participants With Weak Peristalsis II

Number of Participants Achieving at Least a 50% Improvement in the Gastroesophageal Reflux Disease Health-related Quality of Life Index (GERD-HRQL) From Baseline to 12 Months

Number of Successful Participants With Anxiety and/or Depression.

Number of Successful Participants With Belching Disorders

Number of Successful Participants With Chronic Idiopathic Nausea

Number of Successful Participants With Cyclic Vomiting Syndrome

Number of Successful Participants With Functional Bloating

Number of Successful Participants With Functional Chest Pain of Presumed Esophageal Origin

Number of Successful Participants With Functional Diarrhea

Number of Successful Participants With Functional Dysphagia

Number of Successful Participants With Functional Gallbladder Disorder

Number of Successful Participants With Functional Heartburn

Number of Successful Participants With Functional Vomiting

Number of Successful Participants With Globus