alprenolol profile

Alprenolol: One of the ADRENERGIC BETA-ANTAGONISTS used as an antihypertensive, anti-anginal, and anti-arrhythmic agent. [Medical Subject Headings (MeSH), National Library of Medicine, extracted Dec-2023]

alprenolol : A secondary alcohol that is propan-2-ol substituted by a 2-allylphenoxy group at position 1 and an isopropylamino group at position 3. It is a beta-adrenergic antagonist used as a antihypertensive, anti-arrhythmia and a sympatholytic agent. [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 (1)

alprenolol is involved in 1 pathway(s), involving a total of 47 unique proteins and 8 unique compounds

ID Source	ID
PubMed CID	2119
CHEMBL ID	266195
CHEBI ID	51211
SCHEMBL ID	34636
MeSH ID	M0000809

Synonym
AB00053431-13
BRD-A00993607-003-05-5
1-[2-(propen-2-ylphenoxy)]-3-(isopropylamino)propan-2-ol
alprenololum
atenenol
gtpl563
KBIO1_000015
DIVK1C_000015
SPECTRUM_000168
PRESTWICK3_000250
alprenololum [inn-latin]
alfeprol [russian]
alfeprol
alprenolol [inn:ban]
einecs 237-140-9
2-propanol, 1-((1-methylethyl)amino)-3-(2-(2-propenyl)phenoxy)-
2-propanol, 1-[(1-methylethyl)amino]-3-[2-(2-propenyl)phenoxy]-
alprenolol
2-propanol, 1-(o-allylphenoxy)-3-(isopropylamino)-
BSPBIO_002652
alprenolol (inn)
D07156
13655-52-2
LOPAC0_000152
BPBIO1_000044
BSPBIO_000040
IDI1_000015
OPREA1_368995
alpheprol
alprenolol,(-)
alprenolol,(+)
chembl266195 ,
bdbm25764
{2-hydroxy-3-[2-(prop-2-en-1-yl)phenoxy]propyl}(propan-2-yl)amine
AB00053431
DB00866
1-(2-allylphenoxy)-3-isopropylamino-2-propanol
1-(o-allylphenoxy)-3-(isopropylamino)-2-propanol
aprenololo
(rs)-1-(2-allylphenoxy)-3-(isopropylamino)propan-2-ol
NCGC00089741-03
KBIO2_005784
KBIO3_001872
KBIO2_003216
KBIO2_000648
KBIOSS_000648
KBIOGR_001652
SPECTRUM2_001814
SPBIO_002259
SPECTRUM4_001216
PRESTWICK1_000250
SPBIO_001827
PRESTWICK0_000250
NINDS_000015
SPECTRUM3_001066
PRESTWICK2_000250
SPECTRUM5_001414
NCGC00089741-04
NCGC00089741-02
HMS2089G06
NCGC00015099-08
L000961
nsc-759561
chebi:51211 ,
1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol
NCGC00015099-05
unii-877k5mq27w
nsc 759561
877k5mq27w ,
(-)-1-(o-allylphenoxy)-3-(isopropylamino)-2-propanol
122259-67-0
dtxcid8025127
dtxsid0045127 ,
tox21_110084
cas-13655-52-2
CCG-204247
NCGC00015099-03
NCGC00015099-06
NCGC00015099-09
NCGC00015099-04
alprenolol [mart.]
2-propanol, 1-((1-methylethyl)amino)-3-)2-(2-propenyl)phenoxy)-
alprenolol [mi]
alprenolol [inn]
alprenolol [who-dd]
AKOS016376219
SCHEMBL34636
tox21_110084_1
NCGC00015099-11
1-(2-allylphenoxy)-3-(isopropylamino)-2-propanol #
(rs)-alprenolol
AB00053431_14
CS-5734
HY-B1517
1-(isopropylamino)-3-(2-allylphenoxy)-2-propanol
SBI-0050140.P003
(rs)-alprenolol;dl-alprenolol
Q201370
BRD-A00993607-003-15-4
(rs)-alprenolol; dl-alprenolol
BCP29423
SDCCGSBI-0050140.P004
NCGC00015099-16
mfcd00242735
A903070
F85411
MS-23533
NCGC00015099-12
s-(-)-alprenolol
2-propanol, 1-[(1-methylethyl)amino]-3-[2-(2-propen-1-yl)phenoxy]-
1-[2-(prop-2-en-1-yl)phenoxy]-3-[(propan-2-yl)amino]propan-2-ol

Excerpt	Reference
"(-)-Alprenolol is a potent competitive beta-adrenergic antagonist. "	( Altman, LJ; Lefkowitz, RJ; Randall, MH, 1977)

Excerpt	Reference
"Alprenolol treatment caused similar blood pressure reductions in patients with high and low PRC, and the antihypertensive efficacy of beta-adrenergic blocking agents could not be predicted from the pretreatment PRC."	( Kornerup, HJ; Pedersen, EB, 1977)
"2. Alprenolol treatment (200-400 mg, twice daily) decreased arterial blood pressure at rest and during exercise; it reduced heart rate in relation to drug plasma concentrations during and after exercise; it left cardiac output unchanged; it reduced leg blood flow at rest, but had no effect on leg blood flow during exercise."	( Aström, H; Frisk-Holmberg, M; Jorfeldt, L; Juhlin-Dannfeldt, A, 1976)
"Alprenolol treatment (4 X 100 mg/day) did not significantly affect beta 2-adrenoceptor density."	( Brodde, OE; Daul, A; O'Hara, N; Schiess, W; Wang, XL, 1986)
"Alprenolol treatment (4 X 100 mg/day) led to a rapid fall in PRA, but did not significantly affect beta 2-adrenoceptor density."	( Borchard, U; Brodde, OE; Daul, A; O'Hara, N; Stuka, N, 1985)
"Treatment with alprenolol, a beta-adrenergic blocking agent, did not influence noradrenaline and adrenaline in plasma in the basal state or the urinary excretion of the three catecholamines."	( Christensen, NJ; Pedersen, EB, 1975)

Role	Description
anti-arrhythmia drug	A drug used for the treatment or prevention of cardiac arrhythmias. Anti-arrhythmia drugs may affect the polarisation-repolarisation phase of the action potential, its excitability or refractoriness, or impulse conduction or membrane responsiveness within cardiac fibres.
antihypertensive agent	Any drug used in the treatment of acute or chronic vascular hypertension regardless of pharmacological mechanism.
beta-adrenergic antagonist	An agent that binds to but does not activate beta-adrenergic receptors thereby blocking the actions of endogenous or exogenous beta-adrenergic agonists. beta-Adrenergic antagonists are used for treatment of hypertension, cardiac arrhythmias, angina pectoris, glaucoma, migraine headaches and anxiety.
sympatholytic agent	Any compound which inhibits the postganglionic functioning of the sympathetic nervous system (SNS).
[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
secondary alcohol	A secondary alcohol is a compound in which a hydroxy group, -OH, is attached to a saturated carbon atom which has two other carbon atoms attached to it.
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
Alprenolol Action Pathway	47	8

Protein	Taxonomy	Measurement	Average (µ)	Min (ref.)	Avg (ref.)	Max (ref.)	Bioassay(s)
nuclear receptor subfamily 1, group I, member 3	Homo sapiens (human)	Potency	29.8493	0.0010	22.6508	76.6163	AID1224893
cytochrome P450 family 3 subfamily A polypeptide 4	Homo sapiens (human)	Potency	43.6486	0.0123	7.9835	43.2770	AID1645841
estrogen nuclear receptor alpha	Homo sapiens (human)	Potency	0.0477	0.0002	29.3054	16,493.5996	AID743069
cytochrome P450 2D6	Homo sapiens (human)	Potency	7.7022	0.0010	8.3798	61.1304	AID1645840
arylsulfatase A	Homo sapiens (human)	Potency	0.0054	1.0691	13.9551	37.9330	AID720538
euchromatic histone-lysine N-methyltransferase 2	Homo sapiens (human)	Potency	8.9125	0.0355	20.9770	89.1251	AID504332
D(1A) dopamine receptor	Homo sapiens (human)	Potency	0.6513	0.0224	5.9449	22.3872	AID488982
thyroid hormone receptor beta isoform 2	Rattus norvegicus (Norway rat)	Potency	33.4915	0.0003	23.4451	159.6830	AID743065; AID743067
nuclear factor erythroid 2-related factor 2 isoform 1	Homo sapiens (human)	Potency	26.6011	0.0006	27.2152	1,122.0200	AID743202
DNA polymerase kappa isoform 1	Homo sapiens (human)	Potency	33.5875	0.0316	22.3146	100.0000	AID588579
peripheral myelin protein 22	Rattus norvegicus (Norway rat)	Potency	25.5748	0.0056	12.3677	36.1254	AID624032
lamin isoform A-delta10	Homo sapiens (human)	Potency	15.8489	0.8913	12.0676	28.1838	AID1487
Spike glycoprotein	Severe acute respiratory syndrome-related coronavirus	Potency	31.6228	0.0096	10.5250	35.4813	AID1479145
Ataxin-2	Homo sapiens (human)	Potency	31.6228	0.0119	12.2221	68.7989	AID588378
[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)
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
Bile salt export pump	Homo sapiens (human)	IC50 (µMol)	134.0000	0.1100	7.1903	10.0000	AID1443980; AID1473738
Beta-2 adrenergic receptor	Homo sapiens (human)	IC50 (µMol)	0.0031	0.0002	0.9326	7.2000	AID1515683; AID1576804; AID1576806; AID41885
Beta-2 adrenergic receptor	Homo sapiens (human)	Ki	0.0010	0.0000	0.6635	9.5499	AID1515667; AID1576808; AID777625
Beta-1 adrenergic receptor	Homo sapiens (human)	IC50 (µMol)	0.0070	0.0002	1.4681	9.0000	AID1576803; AID41885; AID42029
Beta-1 adrenergic receptor	Homo sapiens (human)	Ki	0.0028	0.0001	1.3391	9.9840	AID1576807
5-hydroxytryptamine receptor 1A	Homo sapiens (human)	IC50 (µMol)	0.6300	0.0001	0.6664	10.0000	AID1515682
5-hydroxytryptamine receptor 1A	Homo sapiens (human)	Ki	0.0216	0.0001	0.5326	10.0000	AID1515668
Cytochrome P450 2C9	Homo sapiens (human)	IC50 (µMol)	50.0000	0.0000	2.8005	10.0000	AID1210069
Beta-3 adrenergic receptor	Homo sapiens (human)	IC50 (µMol)	0.0023	0.0023	3.2415	8.0600	AID41885
5-hydroxytryptamine receptor 1A	Rattus norvegicus (Norway rat)	IC50 (µMol)	0.0049	0.0003	1.3833	8.4000	AID42029
5-hydroxytryptamine receptor 1A	Rattus norvegicus (Norway rat)	Ki	0.1175	0.0001	0.7396	10.0000	AID4411
Cytochrome P450 2J2	Homo sapiens (human)	IC50 (µMol)	50.0000	0.0120	2.5312	9.4700	AID1210069
Squalene synthase	Rattus norvegicus (Norway rat)	IC50 (µMol)	4.2000	0.0002	0.4543	4.2000	AID204831
Canalicular multispecific organic anion transporter 1	Homo sapiens (human)	IC50 (µMol)	133.0000	2.4100	6.3433	10.0000	AID1473739
[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)
Beta-2 adrenergic receptor	Homo sapiens (human)	Kd	0.0172	0.0000	0.6288	8.9130	AID1576808; AID1798580; AID620387; AID620391; AID777628
Beta-1 adrenergic receptor	Homo sapiens (human)	Kd	0.0544	0.0001	0.8039	10.0000	AID1798580; AID620386; AID620389; AID620390
Beta-3 adrenergic receptor	Homo sapiens (human)	Kd	0.0694	0.0001	0.7631	8.9130	AID1798580; AID620388; AID620392
[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)
Alpha-2A adrenergic receptor	Homo sapiens (human)	Kapp	0.0200	0.0170	0.0370	0.0930	AID1123537
Beta-2 adrenergic receptor	Rattus norvegicus (Norway rat)	Kapp	0.0200	0.0170	0.0370	0.0930	AID1123537
Alpha-2B adrenergic receptor	Homo sapiens (human)	Kapp	0.0200	0.0170	0.0370	0.0930	AID1123537
Beta-1 adrenergic receptor	Rattus norvegicus (Norway rat)	Kapp	0.0077	0.0077	0.0119	0.0150	AID1123536
Alpha-2C adrenergic receptor	Homo sapiens (human)	Kapp	0.0200	0.0170	0.0370	0.0930	AID1123537
Alpha-1D adrenergic receptor	Homo sapiens (human)	Kapp	0.0200	0.0170	0.0370	0.0930	AID1123537
Alpha-1A adrenergic receptor	Homo sapiens (human)	Kapp	0.0200	0.0170	0.0370	0.0930	AID1123537
Alpha-1B adrenergic receptor	Homo sapiens (human)	Kapp	0.0200	0.0170	0.0370	0.0930	AID1123537
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023]

Process	via Protein(s)	Taxonomy
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)
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)
diet induced thermogenesis	Beta-2 adrenergic receptor	Homo sapiens (human)
regulation of sodium ion transport	Beta-2 adrenergic receptor	Homo sapiens (human)
transcription by RNA polymerase II	Beta-2 adrenergic receptor	Homo sapiens (human)
receptor-mediated endocytosis	Beta-2 adrenergic receptor	Homo sapiens (human)
smooth muscle contraction	Beta-2 adrenergic receptor	Homo sapiens (human)
cell surface receptor signaling pathway	Beta-2 adrenergic receptor	Homo sapiens (human)
activation of transmembrane receptor protein tyrosine kinase activity	Beta-2 adrenergic receptor	Homo sapiens (human)
adenylate cyclase-modulating G protein-coupled receptor signaling pathway	Beta-2 adrenergic receptor	Homo sapiens (human)
endosome to lysosome transport	Beta-2 adrenergic receptor	Homo sapiens (human)
response to cold	Beta-2 adrenergic receptor	Homo sapiens (human)
positive regulation of protein kinase A signaling	Beta-2 adrenergic receptor	Homo sapiens (human)
positive regulation of bone mineralization	Beta-2 adrenergic receptor	Homo sapiens (human)
heat generation	Beta-2 adrenergic receptor	Homo sapiens (human)
negative regulation of multicellular organism growth	Beta-2 adrenergic receptor	Homo sapiens (human)
positive regulation of MAPK cascade	Beta-2 adrenergic receptor	Homo sapiens (human)
bone resorption	Beta-2 adrenergic receptor	Homo sapiens (human)
negative regulation of G protein-coupled receptor signaling pathway	Beta-2 adrenergic receptor	Homo sapiens (human)
positive regulation of transcription by RNA polymerase II	Beta-2 adrenergic receptor	Homo sapiens (human)
negative regulation of smooth muscle contraction	Beta-2 adrenergic receptor	Homo sapiens (human)
brown fat cell differentiation	Beta-2 adrenergic receptor	Homo sapiens (human)
positive regulation of mini excitatory postsynaptic potential	Beta-2 adrenergic receptor	Homo sapiens (human)
adrenergic receptor signaling pathway	Beta-2 adrenergic receptor	Homo sapiens (human)
adenylate cyclase-activating adrenergic receptor signaling pathway	Beta-2 adrenergic receptor	Homo sapiens (human)
positive regulation of protein serine/threonine kinase activity	Beta-2 adrenergic receptor	Homo sapiens (human)
positive regulation of cold-induced thermogenesis	Beta-2 adrenergic receptor	Homo sapiens (human)
positive regulation of autophagosome maturation	Beta-2 adrenergic receptor	Homo sapiens (human)
positive regulation of lipophagy	Beta-2 adrenergic receptor	Homo sapiens (human)
cellular response to amyloid-beta	Beta-2 adrenergic receptor	Homo sapiens (human)
response to psychosocial stress	Beta-2 adrenergic receptor	Homo sapiens (human)
positive regulation of cAMP-dependent protein kinase activity	Beta-2 adrenergic receptor	Homo sapiens (human)
positive regulation of AMPA receptor activity	Beta-2 adrenergic receptor	Homo sapiens (human)
norepinephrine-epinephrine-mediated vasodilation involved in regulation of systemic arterial blood pressure	Beta-2 adrenergic receptor	Homo sapiens (human)
positive regulation of heart rate by epinephrine-norepinephrine	Beta-1 adrenergic receptor	Homo sapiens (human)
positive regulation of the force of heart contraction by epinephrine-norepinephrine	Beta-1 adrenergic receptor	Homo sapiens (human)
diet induced thermogenesis	Beta-1 adrenergic receptor	Homo sapiens (human)
response to cold	Beta-1 adrenergic receptor	Homo sapiens (human)
heat generation	Beta-1 adrenergic receptor	Homo sapiens (human)
negative regulation of multicellular organism growth	Beta-1 adrenergic receptor	Homo sapiens (human)
fear response	Beta-1 adrenergic receptor	Homo sapiens (human)
regulation of circadian sleep/wake cycle, sleep	Beta-1 adrenergic receptor	Homo sapiens (human)
brown fat cell differentiation	Beta-1 adrenergic receptor	Homo sapiens (human)
regulation of postsynaptic membrane potential	Beta-1 adrenergic receptor	Homo sapiens (human)
adenylate cyclase-activating adrenergic receptor signaling pathway	Beta-1 adrenergic receptor	Homo sapiens (human)
positive regulation of cold-induced thermogenesis	Beta-1 adrenergic receptor	Homo sapiens (human)
norepinephrine-epinephrine-mediated vasodilation involved in regulation of systemic arterial blood pressure	Beta-1 adrenergic receptor	Homo sapiens (human)
positive regulation of MAPK cascade	Beta-1 adrenergic receptor	Homo sapiens (human)
behavioral fear response	5-hydroxytryptamine receptor 1A	Homo sapiens (human)
G protein-coupled receptor signaling pathway	5-hydroxytryptamine receptor 1A	Homo sapiens (human)
adenylate cyclase-inhibiting serotonin receptor signaling pathway	5-hydroxytryptamine receptor 1A	Homo sapiens (human)
serotonin receptor signaling pathway	5-hydroxytryptamine receptor 1A	Homo sapiens (human)
gamma-aminobutyric acid signaling pathway	5-hydroxytryptamine receptor 1A	Homo sapiens (human)
positive regulation of cell population proliferation	5-hydroxytryptamine receptor 1A	Homo sapiens (human)
regulation of serotonin secretion	5-hydroxytryptamine receptor 1A	Homo sapiens (human)
regulation of vasoconstriction	5-hydroxytryptamine receptor 1A	Homo sapiens (human)
exploration behavior	5-hydroxytryptamine receptor 1A	Homo sapiens (human)
regulation of dopamine metabolic process	5-hydroxytryptamine receptor 1A	Homo sapiens (human)
serotonin metabolic process	5-hydroxytryptamine receptor 1A	Homo sapiens (human)
regulation of hormone secretion	5-hydroxytryptamine receptor 1A	Homo sapiens (human)
regulation of behavior	5-hydroxytryptamine receptor 1A	Homo sapiens (human)
chemical synaptic transmission	5-hydroxytryptamine receptor 1A	Homo sapiens (human)
G protein-coupled receptor signaling pathway, coupled to cyclic nucleotide second messenger	5-hydroxytryptamine receptor 1A	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)
receptor-mediated endocytosis	Beta-3 adrenergic receptor	Homo sapiens (human)
negative regulation of G protein-coupled receptor signaling pathway	Beta-3 adrenergic receptor	Homo sapiens (human)
diet induced thermogenesis	Beta-3 adrenergic receptor	Homo sapiens (human)
carbohydrate metabolic process	Beta-3 adrenergic receptor	Homo sapiens (human)
generation of precursor metabolites and energy	Beta-3 adrenergic receptor	Homo sapiens (human)
energy reserve metabolic process	Beta-3 adrenergic receptor	Homo sapiens (human)
G protein-coupled receptor signaling pathway, coupled to cyclic nucleotide second messenger	Beta-3 adrenergic receptor	Homo sapiens (human)
adenylate cyclase-modulating G protein-coupled receptor signaling pathway	Beta-3 adrenergic receptor	Homo sapiens (human)
response to cold	Beta-3 adrenergic receptor	Homo sapiens (human)
heat generation	Beta-3 adrenergic receptor	Homo sapiens (human)
negative regulation of multicellular organism growth	Beta-3 adrenergic receptor	Homo sapiens (human)
eating behavior	Beta-3 adrenergic receptor	Homo sapiens (human)
positive regulation of MAPK cascade	Beta-3 adrenergic receptor	Homo sapiens (human)
brown fat cell differentiation	Beta-3 adrenergic receptor	Homo sapiens (human)
adenylate cyclase-activating adrenergic receptor signaling pathway	Beta-3 adrenergic receptor	Homo sapiens (human)
positive regulation of cold-induced thermogenesis	Beta-3 adrenergic receptor	Homo sapiens (human)
norepinephrine-epinephrine-mediated vasodilation involved in regulation of systemic arterial blood pressure	Beta-3 adrenergic receptor	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)
G protein-coupled receptor signaling pathway	Alpha-1D adrenergic receptor	Homo sapiens (human)
adenylate cyclase-modulating G protein-coupled receptor signaling pathway	Alpha-1D adrenergic receptor	Homo sapiens (human)
positive regulation of cell population proliferation	Alpha-1D adrenergic receptor	Homo sapiens (human)
neuron-glial cell signaling	Alpha-1D adrenergic receptor	Homo sapiens (human)
cell-cell signaling	Alpha-1D adrenergic receptor	Homo sapiens (human)
adenylate cyclase-activating adrenergic receptor signaling pathway	Alpha-1D adrenergic receptor	Homo sapiens (human)
phospholipase C-activating G protein-coupled receptor signaling pathway	Alpha-1D adrenergic receptor	Homo sapiens (human)
positive regulation of cytosolic calcium ion concentration	Alpha-1D adrenergic receptor	Homo sapiens (human)
positive regulation of vasoconstriction	Alpha-1D adrenergic receptor	Homo sapiens (human)
positive regulation of MAPK cascade	Alpha-1D adrenergic receptor	Homo sapiens (human)
MAPK cascade	Alpha-1A adrenergic receptor	Homo sapiens (human)
negative regulation of heart rate involved in baroreceptor response to increased systemic arterial blood pressure	Alpha-1A adrenergic receptor	Homo sapiens (human)
norepinephrine-epinephrine vasoconstriction involved in regulation of systemic arterial blood pressure	Alpha-1A adrenergic receptor	Homo sapiens (human)
positive regulation of heart rate by epinephrine-norepinephrine	Alpha-1A adrenergic receptor	Homo sapiens (human)
positive regulation of the force of heart contraction by epinephrine-norepinephrine	Alpha-1A adrenergic receptor	Homo sapiens (human)
apoptotic process	Alpha-1A adrenergic receptor	Homo sapiens (human)
smooth muscle contraction	Alpha-1A adrenergic receptor	Homo sapiens (human)
signal transduction	Alpha-1A adrenergic receptor	Homo sapiens (human)
G protein-coupled receptor signaling pathway	Alpha-1A adrenergic receptor	Homo sapiens (human)
activation of phospholipase C activity	Alpha-1A adrenergic receptor	Homo sapiens (human)
positive regulation of cytosolic calcium ion concentration	Alpha-1A adrenergic receptor	Homo sapiens (human)
adult heart development	Alpha-1A adrenergic receptor	Homo sapiens (human)
negative regulation of cell population proliferation	Alpha-1A adrenergic receptor	Homo sapiens (human)
response to xenobiotic stimulus	Alpha-1A adrenergic receptor	Homo sapiens (human)
response to hormone	Alpha-1A adrenergic receptor	Homo sapiens (human)
negative regulation of autophagy	Alpha-1A adrenergic receptor	Homo sapiens (human)
positive regulation of cardiac muscle hypertrophy	Alpha-1A adrenergic receptor	Homo sapiens (human)
positive regulation of synaptic transmission, GABAergic	Alpha-1A adrenergic receptor	Homo sapiens (human)
intracellular signal transduction	Alpha-1A adrenergic receptor	Homo sapiens (human)
positive regulation of MAPK cascade	Alpha-1A adrenergic receptor	Homo sapiens (human)
positive regulation of action potential	Alpha-1A adrenergic receptor	Homo sapiens (human)
positive regulation of vasoconstriction	Alpha-1A adrenergic receptor	Homo sapiens (human)
positive regulation of smooth muscle contraction	Alpha-1A adrenergic receptor	Homo sapiens (human)
calcium ion transport into cytosol	Alpha-1A adrenergic receptor	Homo sapiens (human)
positive regulation of cardiac muscle contraction	Alpha-1A adrenergic receptor	Homo sapiens (human)
cell growth involved in cardiac muscle cell development	Alpha-1A adrenergic receptor	Homo sapiens (human)
positive regulation of ERK1 and ERK2 cascade	Alpha-1A adrenergic receptor	Homo sapiens (human)
positive regulation of protein kinase C signaling	Alpha-1A adrenergic receptor	Homo sapiens (human)
pilomotor reflex	Alpha-1A adrenergic receptor	Homo sapiens (human)
neuron-glial cell signaling	Alpha-1A adrenergic receptor	Homo sapiens (human)
phospholipase C-activating G protein-coupled receptor signaling pathway	Alpha-1A adrenergic receptor	Homo sapiens (human)
adenylate cyclase-activating adrenergic receptor signaling pathway	Alpha-1A adrenergic receptor	Homo sapiens (human)
cell-cell signaling	Alpha-1A adrenergic receptor	Homo sapiens (human)
G protein-coupled receptor signaling pathway	Alpha-1B adrenergic receptor	Homo sapiens (human)
adenylate cyclase-modulating G protein-coupled receptor signaling pathway	Alpha-1B adrenergic receptor	Homo sapiens (human)
regulation of vasoconstriction	Alpha-1B adrenergic receptor	Homo sapiens (human)
intracellular signal transduction	Alpha-1B adrenergic receptor	Homo sapiens (human)
positive regulation of MAPK cascade	Alpha-1B adrenergic receptor	Homo sapiens (human)
regulation of cardiac muscle contraction	Alpha-1B adrenergic receptor	Homo sapiens (human)
neuron-glial cell signaling	Alpha-1B adrenergic receptor	Homo sapiens (human)
adenylate cyclase-activating adrenergic receptor signaling pathway	Alpha-1B adrenergic receptor	Homo sapiens (human)
cell-cell signaling	Alpha-1B adrenergic receptor	Homo sapiens (human)
phospholipase C-activating G protein-coupled receptor signaling pathway	Alpha-1B adrenergic receptor	Homo sapiens (human)
positive regulation of cytosolic calcium ion concentration	Alpha-1B adrenergic receptor	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)
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)
[Information is prepared from geneontology information from the June-17-2024 release]

Process	via Protein(s)	Taxonomy
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)
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)
amyloid-beta binding	Beta-2 adrenergic receptor	Homo sapiens (human)
beta2-adrenergic receptor activity	Beta-2 adrenergic receptor	Homo sapiens (human)
protein binding	Beta-2 adrenergic receptor	Homo sapiens (human)
adenylate cyclase binding	Beta-2 adrenergic receptor	Homo sapiens (human)
potassium channel regulator activity	Beta-2 adrenergic receptor	Homo sapiens (human)
identical protein binding	Beta-2 adrenergic receptor	Homo sapiens (human)
protein homodimerization activity	Beta-2 adrenergic receptor	Homo sapiens (human)
protein-containing complex binding	Beta-2 adrenergic receptor	Homo sapiens (human)
norepinephrine binding	Beta-2 adrenergic receptor	Homo sapiens (human)
beta-adrenergic receptor activity	Beta-1 adrenergic receptor	Homo sapiens (human)
beta1-adrenergic receptor activity	Beta-1 adrenergic receptor	Homo sapiens (human)
protein binding	Beta-1 adrenergic receptor	Homo sapiens (human)
PDZ domain binding	Beta-1 adrenergic receptor	Homo sapiens (human)
alpha-2A adrenergic receptor binding	Beta-1 adrenergic receptor	Homo sapiens (human)
protein heterodimerization activity	Beta-1 adrenergic receptor	Homo sapiens (human)
G protein-coupled neurotransmitter receptor activity involved in regulation of postsynaptic membrane potential	Beta-1 adrenergic receptor	Homo sapiens (human)
G protein-coupled serotonin receptor activity	5-hydroxytryptamine receptor 1A	Homo sapiens (human)
protein binding	5-hydroxytryptamine receptor 1A	Homo sapiens (human)
receptor-receptor interaction	5-hydroxytryptamine receptor 1A	Homo sapiens (human)
neurotransmitter receptor activity	5-hydroxytryptamine receptor 1A	Homo sapiens (human)
serotonin binding	5-hydroxytryptamine receptor 1A	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)
norepinephrine binding	Beta-3 adrenergic receptor	Homo sapiens (human)
beta-adrenergic receptor activity	Beta-3 adrenergic receptor	Homo sapiens (human)
protein binding	Beta-3 adrenergic receptor	Homo sapiens (human)
beta3-adrenergic receptor activity	Beta-3 adrenergic receptor	Homo sapiens (human)
beta-3 adrenergic receptor binding	Beta-3 adrenergic receptor	Homo sapiens (human)
protein homodimerization activity	Beta-3 adrenergic receptor	Homo sapiens (human)
epinephrine binding	Beta-3 adrenergic receptor	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)
protein binding	Alpha-1D adrenergic receptor	Homo sapiens (human)
identical protein binding	Alpha-1D adrenergic receptor	Homo sapiens (human)
alpha1-adrenergic receptor activity	Alpha-1D adrenergic receptor	Homo sapiens (human)
alpha1-adrenergic receptor activity	Alpha-1A adrenergic receptor	Homo sapiens (human)
protein binding	Alpha-1A adrenergic receptor	Homo sapiens (human)
protein heterodimerization activity	Alpha-1A adrenergic receptor	Homo sapiens (human)
protein binding	Alpha-1B adrenergic receptor	Homo sapiens (human)
protein heterodimerization activity	Alpha-1B adrenergic receptor	Homo sapiens (human)
alpha1-adrenergic receptor activity	Alpha-1B adrenergic receptor	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)
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)
[Information is prepared from geneontology information from the June-17-2024 release]

Process	via Protein(s)	Taxonomy
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)
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)
nucleus	Beta-2 adrenergic receptor	Homo sapiens (human)
lysosome	Beta-2 adrenergic receptor	Homo sapiens (human)
endosome	Beta-2 adrenergic receptor	Homo sapiens (human)
early endosome	Beta-2 adrenergic receptor	Homo sapiens (human)
Golgi apparatus	Beta-2 adrenergic receptor	Homo sapiens (human)
plasma membrane	Beta-2 adrenergic receptor	Homo sapiens (human)
endosome membrane	Beta-2 adrenergic receptor	Homo sapiens (human)
membrane	Beta-2 adrenergic receptor	Homo sapiens (human)
apical plasma membrane	Beta-2 adrenergic receptor	Homo sapiens (human)
clathrin-coated endocytic vesicle membrane	Beta-2 adrenergic receptor	Homo sapiens (human)
neuronal dense core vesicle	Beta-2 adrenergic receptor	Homo sapiens (human)
receptor complex	Beta-2 adrenergic receptor	Homo sapiens (human)
plasma membrane	Beta-2 adrenergic receptor	Homo sapiens (human)
early endosome	Beta-1 adrenergic receptor	Homo sapiens (human)
plasma membrane	Beta-1 adrenergic receptor	Homo sapiens (human)
Schaffer collateral - CA1 synapse	Beta-1 adrenergic receptor	Homo sapiens (human)
neuronal dense core vesicle	Beta-1 adrenergic receptor	Homo sapiens (human)
plasma membrane	Beta-1 adrenergic receptor	Homo sapiens (human)
plasma membrane	5-hydroxytryptamine receptor 1A	Homo sapiens (human)
synapse	5-hydroxytryptamine receptor 1A	Homo sapiens (human)
plasma membrane	5-hydroxytryptamine receptor 1A	Homo sapiens (human)
dendrite	5-hydroxytryptamine receptor 1A	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)
plasma membrane	Beta-3 adrenergic receptor	Homo sapiens (human)
receptor complex	Beta-3 adrenergic receptor	Homo sapiens (human)
plasma membrane	Beta-3 adrenergic receptor	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)
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	Alpha-1D adrenergic receptor	Homo sapiens (human)
plasma membrane	Alpha-1D adrenergic receptor	Homo sapiens (human)
nucleus	Alpha-1A adrenergic receptor	Homo sapiens (human)
nucleoplasm	Alpha-1A adrenergic receptor	Homo sapiens (human)
cytoplasm	Alpha-1A adrenergic receptor	Homo sapiens (human)
cytosol	Alpha-1A adrenergic receptor	Homo sapiens (human)
plasma membrane	Alpha-1A adrenergic receptor	Homo sapiens (human)
caveola	Alpha-1A adrenergic receptor	Homo sapiens (human)
nuclear membrane	Alpha-1A adrenergic receptor	Homo sapiens (human)
intracellular membrane-bounded organelle	Alpha-1A adrenergic receptor	Homo sapiens (human)
plasma membrane	Alpha-1A adrenergic receptor	Homo sapiens (human)
nucleus	Alpha-1B adrenergic receptor	Homo sapiens (human)
cytoplasm	Alpha-1B adrenergic receptor	Homo sapiens (human)
plasma membrane	Alpha-1B adrenergic receptor	Homo sapiens (human)
caveola	Alpha-1B adrenergic receptor	Homo sapiens (human)
nuclear membrane	Alpha-1B adrenergic receptor	Homo sapiens (human)
plasma membrane	Alpha-1B adrenergic receptor	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)
virion membrane	Spike glycoprotein	Severe acute respiratory syndrome-related coronavirus
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)
[Information is prepared from geneontology information from the June-17-2024 release]

Bioassays (229)

Assay ID	Title	Year	Journal	Article
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.
AID1211794	Fraction unbound in blood (not specified)	2012	Drug metabolism and disposition: the biological fate of chemicals, Jan, Volume: 40, Issue:1	Comparison of cryopreserved HepaRG cells with cryopreserved human hepatocytes for prediction of clearance for 26 drugs.
AID598251	Inhibition of human ABCB1-mediated rhodamine 123 efflux in mouse L5178 cells expressing human MDR1 after 20 mins by FACS analysis	2011	Journal of medicinal chemistry, Mar-24, Volume: 54, Issue:6	A novel approach for predicting P-glycoprotein (ABCB1) inhibition using molecular interaction fields.
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.
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.
AID350219	Lipophilicity, log K at pH 2 by by hydrophilic interaction chromatography using 95% acetonitrile as mobile phase	2009	Journal of medicinal chemistry, May-28, Volume: 52, Issue:10	Lipophilicity of basic drugs measured by hydrophilic interaction chromatography.
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.
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.
AID237585	Tested for fraction of oral dose absorbed orally in humans	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).
AID165515	Average IOP after administration was determined	1995	Journal of medicinal chemistry, May-26, Volume: 38, Issue:11	Ocular delivery of the beta-adrenergic antagonist alprenolol by sequential bioactivation of its methoxime analogue.
AID25870	Tested for the dissociation constant of the compound	1980	Journal of medicinal chemistry, May, Volume: 23, Issue:5	Accumulation of drugs by guinea pig isolated atria. Quantitative correlations.
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.
AID204831	Inhibition of rat microsomal squalene synthase	1995	Journal of medicinal chemistry, Oct-13, Volume: 38, Issue:21	Phenoxypropylamines: a new series of squalene synthase inhibitors.
AID1576806	Antagonist activity at beta2 adrenergic receptor (unknown origin) expressed in HEK293 cell assessed as inhibition of isoproterenol-induced cAMP production preincubated for 15 mins followed by isoproterenol addition and measured after 15 mins
AID28399	Cellular permeability (Pc) (Caco-2 cell monolayer)	2001	Journal of medicinal chemistry, Jun-07, Volume: 44, Issue:12	Experimental and computational screening models for the prediction of intestinal drug absorption.
AID1129361	Unbound fraction in HEK293 cell homogenate at 0.1 uM by equilibrium dialysis based UPLC-MS/MS analysis	2014	Journal of medicinal chemistry, Apr-10, Volume: 57, Issue:7	A high-throughput cell-based method to predict the unbound drug fraction in the brain.
AID144060	Compound was evaluated for its inhibitory activity against human N-myristoyltransferase (HsNmt); Not tested	2001	Bioorganic & medicinal chemistry letters, Jul-23, Volume: 11, Issue:14	Design and synthesis of novel benzofurans as a new class of antifungal agents targeting fungal N-myristoyltransferase. Part 1.
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.
AID1223489	1-Octanol-water distribution coefficient, log D of the compound at pH 7.4 by shake flask method	2012	Drug metabolism and disposition: the biological fate of chemicals, Feb, Volume: 40, Issue:2	Predicting phenolic acid absorption in Caco-2 cells: a theoretical permeability model and mechanistic study.
AID41891	Tested for intrinsic sympathomimetic activity (ISA); antagonist with partial agonistic properties	1988	Journal of medicinal chemistry, Nov, Volume: 31, Issue:11	Modeling of beta-adrenoceptors based on molecular electrostatic potential studies of agonists and antagonists.
AID1211797	Intrinsic clearance in cryopreserved human hepatocytes cells assessed per 10'6 cells by LC-MS/MS method	2012	Drug metabolism and disposition: the biological fate of chemicals, Jan, Volume: 40, Issue:1	Comparison of cryopreserved HepaRG cells with cryopreserved human hepatocytes for prediction of clearance for 26 drugs.
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.
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.
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.
AID669781	Inhibition of human recombinant MDR1 expressed in mouse L5178Y cells assessed as inhibition of rhodamine-123 efflux at 10'-4 M preincubated for 10 mins measured after 20 mins by FACS analysis	2012	ACS medicinal chemistry letters, Mar-08, Volume: 3, Issue:3	Ligand Promiscuity between the Efflux Pumps Human P-Glycoprotein and S. aureus NorA.
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.
AID350216	Dissociation constant, pKa of the compound	2009	Journal of medicinal chemistry, May-28, Volume: 52, Issue:10	Lipophilicity of basic drugs measured by hydrophilic interaction chromatography.
AID604024	Unbound brain to plasma concentration ratio in Sprague-Dawley rat administered in casettes of 2/3 drugs at 4 hr constant rate intravenous infusions using flow rate of 1 (ml/kg)/hr corresponding to dosage rate of 2 (umol/kg)/hr	2009	Journal of medicinal chemistry, Oct-22, Volume: 52, Issue:20	Structure-brain exposure relationships in rat and human using a novel data set of unbound drug concentrations in brain interstitial and cerebrospinal fluids.
AID19419	Partition coefficient (logD7.4)	1998	Journal of medicinal chemistry, Mar-26, Volume: 41, Issue:7	Physicochemical high throughput screening: parallel artificial membrane permeation assay in the description of passive absorption processes.
AID620392	Antagonist activity at human beta-3 adrenergic receptor expressed in fenoterol-stimulated CHOK1 cells assessed as CRE-SPAP level by fluorescence correlation spectroscopic analysis	2011	Journal of medicinal chemistry, Oct-13, Volume: 54, Issue:19	Synthesis and characterization of high-affinity 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene-labeled fluorescent ligands for human β-adrenoceptors.
AID40693	Ratio between the IC50 values of beta-2 of calf lung and beta-1 receptor of dog heart	1982	Journal of medicinal chemistry, Aug, Volume: 25, Issue:8	Use of (S)-(trifloxymethyl)oxirane in the synthesis of a chiral beta-adrenoceptor antagonist, (R)- and (S)-9-[[3-(tert-butylamino)-2-hydroxypropyl]oximino]fluorene.
AID620395	Partial agonist activity at human beta-3 adrenergic receptor expressed in CHOK1 cells assessed as CRE-SPAP production at 1 uM by fluorescence correlation spectroscopic analysis relative to 10 uM isoprenaline	2011	Journal of medicinal chemistry, Oct-13, Volume: 54, Issue:19	Synthesis and characterization of high-affinity 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene-labeled fluorescent ligands for human β-adrenoceptors.
AID312896	Partition coefficient, log P by UPLC method	2008	Journal of medicinal chemistry, Feb-14, Volume: 51, Issue:3	High-throughput log P determination by ultraperformance liquid chromatography: a convenient tool for medicinal chemists.
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.
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.
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.
AID236914	Permeability Coefficient in hexadecane membranes model	2005	Journal of medicinal chemistry, Jan-27, Volume: 48, Issue:2	Exploring the role of different drug transport routes in permeability screening.
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.
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.
AID620389	Antagonist activity at human beta-1 adrenergic receptor site 1 expressed in cimeterol-stimulated CHO-K1 cells assessed as CRE-SPAP level by fluorescence correlation spectroscopic analysis	2011	Journal of medicinal chemistry, Oct-13, Volume: 54, Issue:19	Synthesis and characterization of high-affinity 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene-labeled fluorescent ligands for human β-adrenoceptors.
AID4411	Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement	1996	Journal of medicinal chemistry, Jan-05, Volume: 39, Issue:1	Binding of arylpiperazines, (aryloxy)propanolamines, and tetrahydropyridylindoles to the 5-HT1A receptor: contribution of the molecular lipophilicity potential to three-dimensional quantitative structure-affinity relationship models.
AID1123537	Displacement of [3H]DHA from beta2 adrenergic receptor in rat lung muscle by competitive binding assay	1979	Journal of medicinal chemistry, Jun, Volume: 22, Issue:6	Cardioselectivity of beta-adrenoceptor blocking agents 1. 1-[(4-Hydroxyphenethyl)amino]-3-(aryloxy)propan-2-ols.
AID41764	% specific binding blocked by the compound fraction of (1x10E-5) in beta adrenergic receptor from lung membranes, after serial wash	1983	Journal of medicinal chemistry, Jan, Volume: 26, Issue:1	beta-Adrenergic antagonists with multiple pharmacophores: persistent blockade of receptors.
AID1211796	Intrinsic clearance in cryopreserved human HepaRG cells assessed per 10'6 cells by LC-MS/MS method	2012	Drug metabolism and disposition: the biological fate of chemicals, Jan, Volume: 40, Issue:1	Comparison of cryopreserved HepaRG cells with cryopreserved human hepatocytes for prediction of clearance for 26 drugs.
AID1209583	Unbound drug partitioning coefficient, Kp of the compound assessed as ratio of unbound concentration in Sprague-Dawley rat brain to unbound concentration in plasma	2011	Drug metabolism and disposition: the biological fate of chemicals, Mar, Volume: 39, Issue:3	Measurement of unbound drug exposure in brain: modeling of pH partitioning explains diverging results between the brain slice and brain homogenate methods.
AID47221	Compound was evaluated for its antifungal activity against Candida albicans CY1002; Not tested	2001	Bioorganic & medicinal chemistry letters, Jul-23, Volume: 11, Issue:14	Design and synthesis of novel benzofurans as a new class of antifungal agents targeting fungal N-myristoyltransferase. Part 1.
AID143929	Compound was evaluated for its inhibitory activity against Candida albicans N-myristoyltransferase (CaNmt); Not tested	2001	Bioorganic & medicinal chemistry letters, Jul-23, Volume: 11, Issue:14	Design and synthesis of novel benzofurans as a new class of antifungal agents targeting fungal N-myristoyltransferase. Part 1.
AID604020	Unbound drug concentration in Sprague-Dawley rat plasma administered in casettes of 2/3 drugs at 4 hr constant rate intravenous infusions using flow rate of 1 (ml/kg)/hr corresponding to dosage rate of 2 (umol/kg)/hr by LC-MS/MS method	2009	Journal of medicinal chemistry, Oct-22, Volume: 52, Issue:20	Structure-brain exposure relationships in rat and human using a novel data set of unbound drug concentrations in brain interstitial and cerebrospinal fluids.
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.
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.
AID29811	Oral bioavailability in human	2000	Journal of medicinal chemistry, Jun-29, Volume: 43, Issue:13	QSAR model for drug human oral bioavailability.
AID41621	Binding affinity towards rat beta adrenergic receptor from lung membranes.	1983	Journal of medicinal chemistry, Jan, Volume: 26, Issue:1	beta-Adrenergic antagonists with multiple pharmacophores: persistent blockade of receptors.
AID236912	Permeability Coefficient in 2/4/A1 cell model	2005	Journal of medicinal chemistry, Jan-27, Volume: 48, Issue:2	Exploring the role of different drug transport routes in permeability screening.
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.
AID384955	Intrinsic aqueous solubility at pH 10 by shake-flask method	2008	Journal of medicinal chemistry, May-22, Volume: 51, Issue:10	Molecular characteristics for solid-state limited solubility.
AID777625	Displacement of [3H]-CGP12177 from human recombinant beta2 adrenoceptor expressed in CHOK1 cells after 1.5 hrs by scintillation counting analysis	2013	ACS medicinal chemistry letters, Oct-10, Volume: 4, Issue:10	Discovery of β2 Adrenergic Receptor Ligands Using Biosensor Fragment Screening of Tagged Wild-Type Receptor.
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.
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.
AID167762	Compound was tested for decrease in IOP for 2-3 h (in vivo); Significant reduction was observed	1995	Journal of medicinal chemistry, May-26, Volume: 38, Issue:11	Ocular delivery of the beta-adrenergic antagonist alprenolol by sequential bioactivation of its methoxime analogue.
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.
AID1576808	Displacement of [3H]DHA from beta2 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes measured after 90 mins by scintillation counting analysis
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.
AID15120	Percent of the drug absorbed after administration to humans was determined	1999	Journal of medicinal chemistry, May-20, Volume: 42, Issue:10	Molecular hashkeys: a novel method for molecular characterization and its application for predicting important pharmaceutical properties of molecules.
AID1211795	Dissociation constant, pKa of the compound	2012	Drug metabolism and disposition: the biological fate of chemicals, Jan, Volume: 40, Issue:1	Comparison of cryopreserved HepaRG cells with cryopreserved human hepatocytes for prediction of clearance for 26 drugs.
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.
AID620391	Antagonist activity at human beta-2 adrenergic receptor expressed in salbutamol-stimulated CHO-K1 cells assessed as CRE-SPAP level by fluorescence correlation spectroscopic analysis	2011	Journal of medicinal chemistry, Oct-13, Volume: 54, Issue:19	Synthesis and characterization of high-affinity 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene-labeled fluorescent ligands for human β-adrenoceptors.
AID1211793	Lipophilicity, log P of the compound	2012	Drug metabolism and disposition: the biological fate of chemicals, Jan, Volume: 40, Issue:1	Comparison of cryopreserved HepaRG cells with cryopreserved human hepatocytes for prediction of clearance for 26 drugs.
AID231333	Ratio of [(apical to basal)/(basal to apical)] (Caco-2 cell monolayer)	2001	Journal of medicinal chemistry, Jun-07, Volume: 44, Issue:12	Experimental and computational screening models for the prediction of intestinal drug absorption.
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.
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.
AID28681	Partition coefficient (logD6.5)	2000	Journal of medicinal chemistry, Jun-29, Volume: 43, Issue:13	QSAR model for drug human oral bioavailability.
AID1515682	Antagonist activity at human 5HT1A expressed in BAF3 cells by fluorimetry analysis	2019	MedChemComm, Jun-01, Volume: 10, Issue:6	Controlling cellular distribution of drugs with permeability modifying moieties.
AID1515667	Displacement of [3H](-)CGP 12177 from human recombinant beta2 adrenoceptor after 120 mins by scintillation counting method	2019	MedChemComm, Jun-01, Volume: 10, Issue:6	Controlling cellular distribution of drugs with permeability modifying moieties.
AID1209581	Fraction unbound in Sprague-Dawley rat brain homogenates at 5 uM by equilibrium dialysis analysis	2011	Drug metabolism and disposition: the biological fate of chemicals, Mar, Volume: 39, Issue:3	Measurement of unbound drug exposure in brain: modeling of pH partitioning explains diverging results between the brain slice and brain homogenate methods.
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.
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.
AID1515668	Displacement of [3H]-OH-DPAT from human recombinant 5-HT1A receptor measured after 60 mins by scintillation counter method	2019	MedChemComm, Jun-01, Volume: 10, Issue:6	Controlling cellular distribution of drugs with permeability modifying moieties.
AID977599	Inhibition of sodium fluorescein uptake in OATP1B1-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM	2013	Molecular pharmacology, Jun, Volume: 83, Issue:6	Structure-based identification of OATP1B1/3 inhibitors.
AID1123536	Displacement of [3H]DHA from beta1 adrenergic receptor in rat ventricular muscle by competitive binding assay	1979	Journal of medicinal chemistry, Jun, Volume: 22, Issue:6	Cardioselectivity of beta-adrenoceptor blocking agents 1. 1-[(4-Hydroxyphenethyl)amino]-3-(aryloxy)propan-2-ols.
AID91480	Ability to bind to human serum albumin (HSA)	1980	Journal of medicinal chemistry, May, Volume: 23, Issue:5	Accumulation of drugs by guinea pig isolated atria. Quantitative correlations.
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.
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.
AID1223490	Apparent permeability across human differentiated Caco2 cells	2012	Drug metabolism and disposition: the biological fate of chemicals, Feb, Volume: 40, Issue:2	Predicting phenolic acid absorption in Caco-2 cells: a theoretical permeability model and mechanistic study.
AID425652	Total body clearance in human	2009	Journal of medicinal chemistry, Aug-13, Volume: 52, Issue:15	Physicochemical determinants of human renal clearance.
AID21254	Mono layer permeability of human intestinal Caco-2 cells	1998	Journal of medicinal chemistry, Dec-31, Volume: 41, Issue:27	Evaluation of dynamic polar molecular surface area as predictor of drug absorption: comparison with other computational and experimental predictors.
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.
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.
AID25572	Dissociation constant of the compound	1998	Journal of medicinal chemistry, Dec-31, Volume: 41, Issue:27	Evaluation of dynamic polar molecular surface area as predictor of drug absorption: comparison with other computational and experimental predictors.
AID78477	Ability to bind to guinea pig atrial homogenate	1980	Journal of medicinal chemistry, May, Volume: 23, Issue:5	Accumulation of drugs by guinea pig isolated atria. Quantitative correlations.
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.
AID598252	Inhibition of human ABCB1-mediated rhodamine 123 efflux in mouse L5178 cells expressing human MDR1 at 0.1 mM after 20 mins by FACS analysis relative to 5 mM sodium orthovanadate	2011	Journal of medicinal chemistry, Mar-24, Volume: 54, Issue:6	A novel approach for predicting P-glycoprotein (ABCB1) inhibition using molecular interaction fields.
AID1209593	Dissociation constant, pKa of the acidic compound by capillary electrophoresis-mass spectrometry analysis	2011	Drug metabolism and disposition: the biological fate of chemicals, Mar, Volume: 39, Issue:3	Measurement of unbound drug exposure in brain: modeling of pH partitioning explains diverging results between the brain slice and brain homogenate methods.
AID218848	Change in Gibb's free energy at Low affinity beta-2-adrenoceptor in the Chang living cells	1988	Journal of medicinal chemistry, Jun, Volume: 31, Issue:6	Mapping of the beta 2-adrenoceptor on Chang liver cells. Differences between high- and low-affinity receptor states.
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.
AID40539	Selectivity for beta-1 receptor	1988	Journal of medicinal chemistry, Nov, Volume: 31, Issue:11	Modeling of beta-adrenoceptors based on molecular electrostatic potential studies of agonists and antagonists.
AID1506674	Binding affinity to SRC (unknown origin) assessed as on rate constant
AID18847	Percent of drug absorbed by human intestine after oral administration	2000	Journal of medicinal chemistry, Oct-05, Volume: 43, Issue:20	Fast calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of drug transport properties.
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).
AID620388	Displacement of [3H]-CGP 12177 from human beta-3 adrenergic receptor expressed in CHOK1 cells	2011	Journal of medicinal chemistry, Oct-13, Volume: 54, Issue:19	Synthesis and characterization of high-affinity 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene-labeled fluorescent ligands for human β-adrenoceptors.
AID1576803	Antagonist activity at beta1 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes assessed as inhibition of isoproterenol-induced cAMP production preincubated for 15 mins followed by isoproterenol addition and measured after 30 m
AID604025	Unbound CSF to plasma concentration ratio in Sprague-Dawley rat administered in casettes of 2/3 drugs at 4 hr constant rate intravenous infusions using flow rate of 1 (ml/kg)/hr corresponding to dosage rate of 2 (umol/kg)/hr by LC-MS/MS method	2009	Journal of medicinal chemistry, Oct-22, Volume: 52, Issue:20	Structure-brain exposure relationships in rat and human using a novel data set of unbound drug concentrations in brain interstitial and cerebrospinal fluids.
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.
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.
AID1209582	Unbound volume of distribution in Sprague-Dawley rat brain slices at 100 nM after 5 hrs	2011	Drug metabolism and disposition: the biological fate of chemicals, Mar, Volume: 39, Issue:3	Measurement of unbound drug exposure in brain: modeling of pH partitioning explains diverging results between the brain slice and brain homogenate methods.
AID1576804	Antagonist activity at beta2 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes assessed as inhibition of isoproterenol-induced cAMP production preincubated for 15 mins followed by isoproterenol addition and measured after 30 m
AID620393	Partial agonist activity at human beta-1 adrenergic receptor expressed in CHOK1 cells assessed as CRE-SPAP production at 1 uM by fluorescence correlation spectroscopic analysis relative to 10 uM isoprenaline	2011	Journal of medicinal chemistry, Oct-13, Volume: 54, Issue:19	Synthesis and characterization of high-affinity 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene-labeled fluorescent ligands for human β-adrenoceptors.
AID1576812	Displacement of [3H]DHA from beta2 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes assessed as residence time measured after 90 mins by scintillation counting analysis
AID604021	Unbound volume of distribution in Sprague-Dawley rat brain measured per gram of brain tissue administered in casettes of 2/3 drugs at 4 hr constant rate intravenous infusions using flow rate of 1 (ml/kg)/hr corresponding to dosage rate of 2 (umol/kg)/hr b	2009	Journal of medicinal chemistry, Oct-22, Volume: 52, Issue:20	Structure-brain exposure relationships in rat and human using a novel data set of unbound drug concentrations in brain interstitial and cerebrospinal fluids.
AID1576811	Displacement of [3H]DHA from beta2 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes assessed as dissociation rate constant measured after 90 mins by scintillation counting analysis
AID1515683	Antagonist activity at human recombinant beta2 adrenoreceptor expressed in CHOK1 cells incubated for 30 mins by HTRF	2019	MedChemComm, Jun-01, Volume: 10, Issue:6	Controlling cellular distribution of drugs with permeability modifying moieties.
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.
AID567091	Drug absorption in human assessed as human intestinal absorption rate	2011	European journal of medicinal chemistry, Jan, Volume: 46, Issue:1	Prediction of drug intestinal absorption by new linear and non-linear QSPR.
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.
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.
AID1576807	Displacement of [3H]DHA from beta1 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes measured after 90 mins by scintillation counting analysis
AID1576805	Selectivity ratio of IC50 for antagonist activity at beta1 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes to IC50 for antagonist activity at beta2 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membran
AID236913	Permeability Coefficient in Caco-2 cell culture model	2005	Journal of medicinal chemistry, Jan-27, Volume: 48, Issue:2	Exploring the role of different drug transport routes in permeability screening.
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.
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.
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.
AID777628	Binding affinity to N-terminal FLAG-tagged C-terminal His-10-tagged human beta2 adrenoceptor expressed in insect Sf9 cells by surface plasmon resonance analysis	2013	ACS medicinal chemistry letters, Oct-10, Volume: 4, Issue:10	Discovery of β2 Adrenergic Receptor Ligands Using Biosensor Fragment Screening of Tagged Wild-Type Receptor.
AID29844	Fraction absorbed after oral administration in humans	2001	Journal of medicinal chemistry, Jun-07, Volume: 44, Issue:12	Experimental and computational screening models for the prediction of intestinal drug absorption.
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.
AID350218	Octanol-water partition coefficient, log PC of the compound	2009	Journal of medicinal chemistry, May-28, Volume: 52, Issue:10	Lipophilicity of basic drugs measured by hydrophilic interaction chromatography.
AID350217	Octanol-water partition coefficient, log P of the cationic form of the compound	2009	Journal of medicinal chemistry, May-28, Volume: 52, Issue:10	Lipophilicity of basic drugs measured by hydrophilic interaction chromatography.
AID1576809	Selectivity ratio of Ki for displacement of [3H]DHA from beta1 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes to displacement of [3H]DHA from beta2 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membra
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.
AID620390	Antagonist activity at human beta-1 adrenergic receptor site 1 expressed in CGP 12177-stimulated CHO-K1 cells assessed as CRE-SPAP level by fluorescence correlation spectroscopic analysis	2011	Journal of medicinal chemistry, Oct-13, Volume: 54, Issue:19	Synthesis and characterization of high-affinity 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene-labeled fluorescent ligands for human β-adrenoceptors.
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.
AID1576810	Displacement of [3H]DHA from beta2 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes assessed as association rate constant measured after 90 mins by scintillation counting analysis
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.
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.
AID312895	Partition coefficient, log P of the compound	2008	Journal of medicinal chemistry, Feb-14, Volume: 51, Issue:3	High-throughput log P determination by ultraperformance liquid chromatography: a convenient tool for medicinal chemists.
AID41763	% specific binding blocked by the compound fraction of (1x10E-5) in beta adrenergic receptor from heart membranes, after serial wash	1983	Journal of medicinal chemistry, Jan, Volume: 26, Issue:1	beta-Adrenergic antagonists with multiple pharmacophores: persistent blockade of receptors.
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.
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.
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.
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.
AID513147	Activity at human Beta-2 adrenergic receptor delta 5-C271+Trp135 mutant assessed as change in bimane fluorescence intensity by fluorescence spectroscopy	2006	Nature chemical biology, Aug, Volume: 2, Issue:8	Coupling ligand structure to specific conformational switches in the beta2-adrenoceptor.
AID604023	Ratio of total drug level in brain to plasma in Sprague-Dawley rat administered in casettes of 2/3 drugs at 4 hr constant rate intravenous infusions using flow rate of 1 (ml/kg)/hr corresponding to dosage rate of 2 (umol/kg)/hr by LC-MS/MS method	2009	Journal of medicinal chemistry, Oct-22, Volume: 52, Issue:20	Structure-brain exposure relationships in rat and human using a novel data set of unbound drug concentrations in brain interstitial and cerebrospinal fluids.
AID236268	Fraction absorbed in human intestine after oral administration compound was measured	2005	Journal of medicinal chemistry, Jan-27, Volume: 48, Issue:2	Exploring the role of different drug transport routes in permeability screening.
AID350220	Lipophilicity, log K at pH 2 by by hydrophilic interaction chromatography using 100% water as mobile phase	2009	Journal of medicinal chemistry, May-28, Volume: 52, Issue:10	Lipophilicity of basic drugs measured by hydrophilic interaction chromatography.
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.
AID26525	Distribution coefficient measured in Octanol/buffer (0.15 M KCl)	1998	Journal of medicinal chemistry, Dec-31, Volume: 41, Issue:27	Evaluation of dynamic polar molecular surface area as predictor of drug absorption: comparison with other computational and experimental predictors.
AID1223488	1-Octanol-water distribution coefficient, log D of the compound at pH 7.4	2012	Drug metabolism and disposition: the biological fate of chemicals, Feb, Volume: 40, Issue:2	Predicting phenolic acid absorption in Caco-2 cells: a theoretical permeability model and mechanistic study.
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.
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.
AID41885	Compound was evaluated for its Beta adrenergic receptor blocking action	2001	Bioorganic & medicinal chemistry letters, Jul-23, Volume: 11, Issue:14	Design and synthesis of novel benzofurans as a new class of antifungal agents targeting fungal N-myristoyltransferase. Part 1.
AID42029	Compound was tested for inhibition of [3H]dihydroalprenolol radioligand binding to Beta-1 adrenergic receptor in dog heart.	1982	Journal of medicinal chemistry, Aug, Volume: 25, Issue:8	Use of (S)-(trifloxymethyl)oxirane in the synthesis of a chiral beta-adrenoceptor antagonist, (R)- and (S)-9-[[3-(tert-butylamino)-2-hydroxypropyl]oximino]fluorene.
AID425653	Renal clearance in human	2009	Journal of medicinal chemistry, Aug-13, Volume: 52, Issue:15	Physicochemical determinants of human renal clearance.
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.
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.
AID604022	Fraction unbound in Sprague-Dawley rat plasma administered in casettes of 2/3 drugs at 4 hr constant rate intravenous infusions using flow rate of 1 (ml/kg)/hr corresponding to dosage rate of 2 (umol/kg)/hr by LC-MS/MS method	2009	Journal of medicinal chemistry, Oct-22, Volume: 52, Issue:20	Structure-brain exposure relationships in rat and human using a novel data set of unbound drug concentrations in brain interstitial and cerebrospinal fluids.
AID40689	Compound was tested for inhibition of [3H]dihydroalprenolol radioligand binding to Beta-2 adrenergic receptor in calf lung membranes.	1982	Journal of medicinal chemistry, Aug, Volume: 25, Issue:8	Use of (S)-(trifloxymethyl)oxirane in the synthesis of a chiral beta-adrenoceptor antagonist, (R)- and (S)-9-[[3-(tert-butylamino)-2-hydroxypropyl]oximino]fluorene.
AID1211798	Intrinsic clearance in human using well stirred liver model by LC-MS/MS method	2012	Drug metabolism and disposition: the biological fate of chemicals, Jan, Volume: 40, Issue:1	Comparison of cryopreserved HepaRG cells with cryopreserved human hepatocytes for prediction of clearance for 26 drugs.
AID28392	Apparent permeability coefficient (Papp) (Caco-2 cell monolayer)	2001	Journal of medicinal chemistry, Jun-07, Volume: 44, Issue:12	Experimental and computational screening models for the prediction of intestinal drug absorption.
AID620394	Partial agonist activity at human beta-2 adrenergic receptor expressed in CHOK1 cells assessed as CRE-SPAP production at 1 uM by fluorescence correlation spectroscopic analysis relative to 10 uM isoprenaline	2011	Journal of medicinal chemistry, Oct-13, Volume: 54, Issue:19	Synthesis and characterization of high-affinity 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene-labeled fluorescent ligands for human β-adrenoceptors.
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.
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.
AID20050	Human absorption A (%)	1998	Journal of medicinal chemistry, Mar-26, Volume: 41, Issue:7	Physicochemical high throughput screening: parallel artificial membrane permeation assay in the description of passive absorption processes.
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.
AID620387	Displacement of [3H]-CGP 12177 from human beta-2 adrenergic receptor expressed in CHOK1 cells	2011	Journal of medicinal chemistry, Oct-13, Volume: 54, Issue:19	Synthesis and characterization of high-affinity 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene-labeled fluorescent ligands for human β-adrenoceptors.
AID23672	Partition coefficient (logP)	1980	Journal of medicinal chemistry, May, Volume: 23, Issue:5	Accumulation of drugs by guinea pig isolated atria. Quantitative correlations.
AID1211791	Fraction unbound in human hepatocytes	2012	Drug metabolism and disposition: the biological fate of chemicals, Jan, Volume: 40, Issue:1	Comparison of cryopreserved HepaRG cells with cryopreserved human hepatocytes for prediction of clearance for 26 drugs.
AID1211792	Hepatic clearance in human	2012	Drug metabolism and disposition: the biological fate of chemicals, Jan, Volume: 40, Issue:1	Comparison of cryopreserved HepaRG cells with cryopreserved human hepatocytes for prediction of clearance for 26 drugs.
AID236916	Percentage of mass balance in hexadecane membranes model	2005	Journal of medicinal chemistry, Jan-27, Volume: 48, Issue:2	Exploring the role of different drug transport routes in permeability screening.
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.
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.
AID41488	Selectivity for beta-2 adrenergic receptor	1988	Journal of medicinal chemistry, Nov, Volume: 31, Issue:11	Modeling of beta-adrenoceptors based on molecular electrostatic potential studies of agonists and antagonists.
AID1123538	Cardio selectivity ratio of Kapp for beta2 adrenergic receptor in rat lung muscle to Kapp for beta1 adrenergic receptor in rat ventricular muscle	1979	Journal of medicinal chemistry, Jun, Volume: 22, Issue:6	Cardioselectivity of beta-adrenoceptor blocking agents 1. 1-[(4-Hydroxyphenethyl)amino]-3-(aryloxy)propan-2-ols.
AID1515645	Permeability of compound in 5% DMSO after 7 hrs by PAMPA	2019	MedChemComm, Jun-01, Volume: 10, Issue:6	Controlling cellular distribution of drugs with permeability modifying moieties.
AID620386	Displacement of [3H]-CGP 12177 from human beta-1 adrenergic receptor expressed in CHOK1 cells	2011	Journal of medicinal chemistry, Oct-13, Volume: 54, Issue:19	Synthesis and characterization of high-affinity 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene-labeled fluorescent ligands for human β-adrenoceptors.
AID41620	Binding affinity towards rat beta adrenergic receptor from heart membranes.	1983	Journal of medicinal chemistry, Jan, Volume: 26, Issue:1	beta-Adrenergic antagonists with multiple pharmacophores: persistent blockade of receptors.
AID1223491	Apparent permeability across human differentiated Caco2 cells at 500 uM after 1 hr by HPLC-DAD analysis	2012	Drug metabolism and disposition: the biological fate of chemicals, Feb, Volume: 40, Issue:2	Predicting phenolic acid absorption in Caco-2 cells: a theoretical permeability model and mechanistic study.
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.
AID218845	Change in Gibb's free energy at Low affinity beta-2-adrenoceptor in the membranes of bovine skeletal muscle preparation	1988	Journal of medicinal chemistry, Jun, Volume: 31, Issue:6	Mapping of the beta 2-adrenoceptor on Chang liver cells. Differences between high- and low-affinity receptor states.
AID29359	Ionization constant (pKa)	2000	Journal of medicinal chemistry, Jun-29, Volume: 43, Issue:13	QSAR model for drug human oral bioavailability.
AID977602	Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM	2013	Molecular pharmacology, Jun, Volume: 83, Issue:6	Structure-based identification of OATP1B1/3 inhibitors.
AID1296008	Cytotoxic Profiling of Annotated Libraries Using Quantitative High-Throughput Screening	2020	SLAS discovery : advancing life sciences R & D, 01, Volume: 25, Issue:1	Cytotoxic Profiling of Annotated and Diverse Chemical Libraries Using Quantitative High-Throughput Screening.
AID1346987	P-glycoprotein substrates identified in KB-8-5-11 adenocarcinoma cell line, qHTS therapeutic library screen	2019	Molecular pharmacology, 11, Volume: 96, Issue:5	A High-Throughput Screen of a Library of Therapeutics Identifies Cytotoxic Substrates of P-glycoprotein.
AID1346986	P-glycoprotein substrates identified in KB-3-1 adenocarcinoma cell line, qHTS therapeutic library screen	2019	Molecular pharmacology, 11, Volume: 96, Issue:5	A High-Throughput Screen of a Library of Therapeutics Identifies Cytotoxic Substrates of P-glycoprotein.
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.
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.
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.
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.
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.
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
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.
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.
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.
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.
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.
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.
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.
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.
AID588378	qHTS for Inhibitors of ATXN expression: Validation
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.
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.
AID1798580	3H-CGP 12177 Whole Cell Binding Assay from Article 10.1038/sj.bjp.0706048: \\The selectivity of beta-adrenoceptor antagonists at the human beta1, beta2 and beta3 adrenoceptors.\\	2005	British journal of pharmacology, Feb, Volume: 144, Issue:3	The selectivity of beta-adrenoceptor antagonists at the human beta1, beta2 and beta3 adrenoceptors.
AID1347099	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for NB1643 cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347092	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for A673 cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347103	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for OHS-50 cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347098	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for SK-N-SH cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347089	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for TC32 cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347097	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for Saos-2 cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347094	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for BT-37 cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347101	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for BT-12 cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347105	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for MG 63 (6-TG R) cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347107	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for Rh30 cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347425	Rhodamine-PBP qHTS Assay for Modulators of WT P53-Induced Phosphatase 1 (WIP1)	2019	The Journal of biological chemistry, 11-15, Volume: 294, Issue:46	Physiologically relevant orthogonal assays for the discovery of small-molecule modulators of WIP1 phosphatase in high-throughput screens.
AID1347108	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for Rh41 cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347104	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for RD cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347424	RapidFire Mass Spectrometry qHTS Assay for Modulators of WT P53-Induced Phosphatase 1 (WIP1)	2019	The Journal of biological chemistry, 11-15, Volume: 294, Issue:46	Physiologically relevant orthogonal assays for the discovery of small-molecule modulators of WIP1 phosphatase in high-throughput screens.
AID1745845	Primary qHTS for Inhibitors of ATXN expression
AID1347100	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for LAN-5 cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347102	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for Rh18 cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347096	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for U-2 OS cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347091	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for SJ-GBM2 cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
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.
AID651635	Viability Counterscreen for Primary qHTS for Inhibitors of ATXN expression
AID1347407	qHTS to identify inhibitors of the type 1 interferon - major histocompatibility complex class I in skeletal muscle: primary screen against the NCATS Pharmaceutical 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.
AID1347090	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for DAOY cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347106	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for control Hh wild type fibroblast cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347095	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for NB-EBc1 cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347093	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for SK-N-MC cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1346250	Human beta2-adrenoceptor (Adrenoceptors)	2005	British journal of pharmacology, Feb, Volume: 144, Issue:3	The selectivity of beta-adrenoceptor antagonists at the human beta1, beta2 and beta3 adrenoceptors.
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.
AID1745854	NCATS anti-infectives library activity on HEK293 viability as a counter-qHTS vs the C. elegans viability qHTS	2023	Disease models & mechanisms, 03-01, Volume: 16, Issue:3	In vivo quantitative high-throughput screening for drug discovery and comparative toxicology.
[information is prepared from bioassay data collected from National Library of Medicine (NLM), extracted Dec-2023]

Timeframe	Studies, This Drug (%)	All Drugs %
pre-1990	818 (74.91)	18.7374
1990's	122 (11.17)	18.2507
2000's	81 (7.42)	29.6817
2010's	63 (5.77)	24.3611
2020's	8 (0.73)	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	121 (10.56%)	5.53%
Reviews	56 (4.89%)	6.00%
Case Studies	13 (1.13%)	4.05%
Observational	0 (0.00%)	0.25%
Other	956 (83.42%)	84.16%
[information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Substance	Description	Relationhip Strength	Studies	Trials	Classes	Roles
bunolol	[no description available]	medium	1	0	naphthalenone
pindolol	[no description available]	high	181	15	indoles; secondary amine	antiglaucoma drug; antihypertensive agent; beta-adrenergic antagonist; serotonergic antagonist; vasodilator agent
pindolol	[no description available]	high	181	0	indoles; secondary amine	antiglaucoma drug; antihypertensive agent; beta-adrenergic antagonist; serotonergic antagonist; vasodilator agent
practolol	[no description available]	high	111	16	acetamides; ethanolamines; propanolamine; secondary alcohol; secondary amino compound	anti-arrhythmia drug; beta-adrenergic antagonist
practolol	[no description available]	high	111	0	acetamides; ethanolamines; propanolamine; secondary alcohol; secondary amino compound	anti-arrhythmia drug; beta-adrenergic antagonist
propranolol	[no description available]	high	374	29	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]	high	374	0	naphthalenes; propanolamine; secondary amine	anti-arrhythmia drug; antihypertensive agent; anxiolytic drug; beta-adrenergic antagonist; environmental contaminant; human blood serum metabolite; vasodilator agent; xenobiotic
albuterol	[no description available]	high	24	0	phenols; phenylethanolamines; secondary amino compound	beta-adrenergic agonist; bronchodilator agent; environmental contaminant; xenobiotic
cgp 12177	[no description available]	high	19	0	aromatic ether; benzimidazoles; secondary alcohol; secondary amino compound	beta-adrenergic antagonist
clenbuterol	[no description available]	high	7	0	amino alcohol; dichlorobenzene; ethanolamines; primary arylamine; secondary amino compound; substituted aniline	beta-adrenergic agonist; bronchodilator agent; sympathomimetic agent
berotek	[no description available]	high	7	0	resorcinols; secondary alcohol; secondary amino compound	beta-adrenergic agonist; bronchodilator agent; sympathomimetic agent; tocolytic agent
metaproterenol	[no description available]	high	7	0	aralkylamino compound; phenylethanolamines; resorcinols; secondary alcohol; secondary amino compound
pronethalol	[no description available]	medium	2	0	naphthalenes
sotalol	[no description available]	high	70	8	ethanolamines; secondary alcohol; secondary amino compound; sulfonamide	anti-arrhythmia drug; beta-adrenergic antagonist; environmental contaminant; xenobiotic
sotalol	[no description available]	high	70	0	ethanolamines; secondary alcohol; secondary amino compound; sulfonamide	anti-arrhythmia drug; beta-adrenergic antagonist; environmental contaminant; xenobiotic
terbutaline	[no description available]	medium	27	0	phenylethanolamines; resorcinols	anti-asthmatic drug; beta-adrenergic agonist; bronchodilator agent; EC 3.1.1.7 (acetylcholinesterase) inhibitor; hypoglycemic agent; sympathomimetic agent; tocolytic agent
tulobuterol	[no description available]	medium	1	0	organochlorine compound
4-[(1S)-1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol	[no description available]	medium	1	0	catechols
nifenalol	[no description available]	medium	2	0	C-nitro compound
toliprolol	[no description available]	medium	1	0	aromatic ether
dexpropranolol	[no description available]	medium	1	0	propranolol
deterenol	[no description available]	medium	1	0
colterol	[no description available]	medium	1	0	catechols; ethanolamines; secondary alcohol; secondary amino compound; triol	anti-asthmatic drug; beta-adrenergic agonist; bronchodilator agent
timolol	[no description available]	high	54	11	timolol	anti-arrhythmia drug; antiglaucoma drug; antihypertensive agent; beta-adrenergic antagonist
timolol	[no description available]	high	54	0	timolol	anti-arrhythmia drug; antiglaucoma drug; antihypertensive agent; beta-adrenergic antagonist
prenalterol	[no description available]	medium	5	0	aromatic ether
dihydroalprenolol	[no description available]	medium	142	0
L-isoprenaline	[no description available]	medium	1	0	catecholamine; phenylethanolamines	beta-adrenergic agonist; sympathomimetic agent
acebutolol	[no description available]	high	48	0	aromatic amide; ethanolamines; ether; monocarboxylic acid amide; propanolamine; secondary amino compound	anti-arrhythmia drug; antihypertensive agent; beta-adrenergic antagonist; sympathomimetic agent
atenolol	[no description available]	high	63	6	ethanolamines; monocarboxylic acid amide; propanolamine	anti-arrhythmia drug; antihypertensive agent; beta-adrenergic antagonist; environmental contaminant; sympatholytic agent; xenobiotic
atenolol	[no description available]	high	63	0	ethanolamines; monocarboxylic acid amide; propanolamine	anti-arrhythmia drug; antihypertensive agent; beta-adrenergic antagonist; environmental contaminant; sympatholytic agent; xenobiotic
betaxolol	[no description available]	high	12	0	propanolamine	antihypertensive agent; beta-adrenergic antagonist; sympatholytic agent
bisoprolol	[no description available]	high	10	0	secondary alcohol; secondary amine	anti-arrhythmia drug; antihypertensive agent; beta-adrenergic antagonist; sympatholytic agent
bunitrolol	[no description available]	medium	1	0	aromatic ether
bupranolol	[no description available]	medium	5	0	aromatic ether
carteolol	[no description available]	high	3	0	quinolone; secondary alcohol	anti-arrhythmia drug; antiglaucoma drug; antihypertensive agent; beta-adrenergic antagonist; sympatholytic agent
celiprolol	[no description available]	medium	5	0	aromatic ketone
ici 118551	[no description available]	medium	3	0	indanes
metoprolol	[no description available]	high	101	15	aromatic ether; propanolamine; secondary alcohol; secondary amino compound	antihypertensive agent; beta-adrenergic antagonist; environmental contaminant; geroprotector; xenobiotic
metoprolol	[no description available]	high	101	0	aromatic ether; propanolamine; secondary alcohol; secondary amino compound	antihypertensive agent; beta-adrenergic antagonist; environmental contaminant; geroprotector; xenobiotic
dichloroisoproterenol	[no description available]	medium	1	0
tertatolol	[no description available]	medium	3	0	thiochromane
sq-11725	[no description available]	medium	28	0
mepindolol	[no description available]	medium	2	0	indoles
bufuralol	[no description available]	medium	7	0	benzofurans
san 32-468	[no description available]	medium	1	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	7	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	1	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	3	0	phenols	antiseptic drug; disinfectant; human xenobiotic metabolite; mouse metabolite
phenethylamine	[no description available]	medium	1	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	4	0	aminoalkylindole; aralkylamino compound; indole alkaloid; tryptamines	human metabolite; mouse metabolite; plant metabolite
phenytoin	[no description available]	medium	21	0	imidazolidine-2,4-dione	anticonvulsant; drug allergen; sodium channel blocker; teratogenic agent
amitriptyline	[no description available]	medium	14	0	carbotricyclic compound; tertiary amine	adrenergic uptake inhibitor; antidepressant; environmental contaminant; tropomyosin-related kinase B receptor agonist; xenobiotic
apraclonidine	[no description available]	medium	2	0	dichlorobenzene; guanidines; imidazolines	alpha-adrenergic agonist; antiglaucoma drug; beta-adrenergic agonist; diagnostic agent; ophthalmology drug
arecoline	[no description available]	medium	2	0	enoate ester; methyl ester; pyridine alkaloid; tetrahydropyridine	metabolite; muscarinic agonist
astemizole	[no description available]	medium	6	0	benzimidazoles; piperidines	anti-allergic agent; anticoronaviral agent; H1-receptor antagonist
bromazepam	[no description available]	medium	8	0	organic molecular entity
carbamazepine	[no description available]	medium	12	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
carbinoxamine	[no description available]	medium	1	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
chlorpheniramine	[no description available]	medium	14	0	monochlorobenzenes; pyridines; tertiary amino compound	anti-allergic agent; antidepressant; antipruritic drug; H1-receptor antagonist; histamine antagonist; serotonin uptake inhibitor
chlorpromazine	[no description available]	medium	27	0	organochlorine compound; phenothiazines; tertiary amine	anticoronaviral agent; antiemetic; dopaminergic antagonist; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; phenothiazine antipsychotic drug
clonidine	[no description available]	medium	30	0	clonidine; imidazoline
cycloleucine	[no description available]	medium	1	0	non-proteinogenic alpha-amino acid	EC 2.5.1.6 (methionine adenosyltransferase) inhibitor
cyproheptadine	[no description available]	medium	1	0	piperidines; tertiary amine	anti-allergic agent; antipruritic drug; gastrointestinal drug; H1-receptor antagonist; serotonergic antagonist
desipramine	[no description available]	high	39	0	dibenzoazepine; secondary amino compound	adrenergic uptake inhibitor; alpha-adrenergic antagonist; antidepressant; cholinergic antagonist; drug allergen; EC 3.1.4.12 (sphingomyelin phosphodiesterase) inhibitor; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; H1-receptor antagonist; serotonin uptake inhibitor
amphetamine	[no description available]	medium	7	0	primary amine
diazepam	[no description available]	medium	29	0	1,4-benzodiazepinone; organochlorine compound	anticonvulsant; anxiolytic drug; environmental contaminant; sedative; xenobiotic
diazepam	[no description available]	medium	29	3	1,4-benzodiazepinone; organochlorine compound	anticonvulsant; anxiolytic drug; environmental contaminant; sedative; xenobiotic
diclofenac	[no description available]	high	15	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	1	0	benzenoid aromatic compound; chlorophenylethane; monochlorobenzenes; organochlorine insecticide	bridged diphenyl acaricide; carcinogenic agent; endocrine disruptor; persistent organic pollutant
valproic acid	[no description available]	medium	6	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	10	0	benzimidazoles; heteroarylpiperidine	antiemetic; dopaminergic antagonist
doxepin	[no description available]	medium	12	0	dibenzooxepine; tertiary amino compound	antidepressant
flurbiprofen	[no description available]	medium	9	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	2	0	diarylmethane
guanfacine	[no description available]	medium	6	0	acetamides
haloperidol	[no description available]	medium	23	0	aromatic ketone; hydroxypiperidine; monochlorobenzenes; organofluorine compound; tertiary alcohol	antidyskinesia agent; antiemetic; dopaminergic antagonist; first generation antipsychotic; serotonergic antagonist
ibuprofen	[no description available]	medium	18	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	8	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	10	0	benzodiazepine
mescaline	[no description available]	medium	1	0	methoxybenzenes; phenethylamine alkaloid; primary amino compound	hallucinogen
methadone	[no description available]	medium	9	0	benzenes; diarylmethane; ketone; tertiary amino compound
metharbital	[no description available]	medium	1	0	organic molecular entity
mianserin	[no description available]	medium	6	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
muscimol	[no description available]	medium	1	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]	medium	1	0	aromatic ether; secondary amino compound	adrenergic uptake inhibitor; antidepressant
nomifensine	[no description available]	medium	4	0	isoquinolines	dopamine uptake inhibitor
oxotremorine	[no description available]	medium	4	0	N-alkylpyrrolidine
oxymetazoline	[no description available]	medium	2	0	carboxamidine; imidazolines; phenols	alpha-adrenergic agonist; nasal decongestant; sympathomimetic agent; vasoconstrictor agent
phenylbutazone	[no description available]	medium	9	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
pipamperone	[no description available]	medium	1	0	aromatic ketone; bipiperidines; monocarboxylic acid amide; organofluorine compound; tertiary amino compound	dopaminergic antagonist; first generation antipsychotic; serotonergic antagonist
prazosin	[no description available]	high	27	0	aromatic ether; furans; monocarboxylic acid amide; piperazines; quinazolines	alpha-adrenergic antagonist; antihypertensive agent; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor
protriptyline	[no description available]	medium	3	0	carbotricyclic compound	antidepressant
pyrilamine	[no description available]	medium	5	0	aromatic ether; ethylenediamine derivative	H1-receptor antagonist
pyrimethamine	[no description available]	medium	3	0	aminopyrimidine; monochlorobenzenes	antimalarial; antiprotozoal drug; EC 1.5.1.3 (dihydrofolate reductase) inhibitor
spiperone	[no description available]	medium	7	0	aromatic ketone; azaspiro compound; organofluorine compound; piperidines; tertiary amino compound	alpha-adrenergic antagonist; antipsychotic agent; dopaminergic antagonist; psychotropic drug; serotonergic antagonist
thioridazine	[no description available]	medium	8	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
trimethoprim	[no description available]	medium	18	0	aminopyrimidine; methoxybenzenes	antibacterial drug; diuretic; drug allergen; EC 1.5.1.3 (dihydrofolate reductase) inhibitor; environmental contaminant; xenobiotic
wb 4101	[no description available]	medium	5	0	aromatic ether; benzodioxine; secondary amino compound	alpha-adrenergic antagonist
xylazine	[no description available]	medium	1	0	1,3-thiazine; methylbenzene; secondary amino compound	alpha-adrenergic agonist; analgesic; emetic; muscle relaxant; sedative
corticosterone	[no description available]	medium	14	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
lysergic acid diethylamide	[no description available]	medium	4	0	ergoline alkaloid; monocarboxylic acid amide; organic heterotetracyclic compound	dopamine agonist; hallucinogen; serotonergic agonist
phentolamine	[no description available]	medium	40	0	imidazoles; phenols; substituted aniline; tertiary amino compound	alpha-adrenergic antagonist; vasodilator agent
3,3',5-triiodothyroacetic acid	[no description available]	medium	1	0
thyroxine	[no description available]	medium	9	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	9	2	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	5	0	ammonium salt; carbamate ester	cardiotonic drug; miotic; muscarinic agonist; nicotinic acetylcholine receptor agonist; non-narcotic analgesic
aldosterone	[no description available]	medium	13	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	7	0	pilocarpine	antiglaucoma drug
apomorphine	[no description available]	medium	9	0	aporphine alkaloid	alpha-adrenergic drug; antidyskinesia agent; antiparkinson drug; dopamine agonist; emetic; serotonergic drug
piperoxan	[no description available]	medium	1	0
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	2	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	3	0	primary aliphatic amine	human metabolite
tetramethylammonium	[no description available]	medium	1	0	quaternary ammonium ion
mephobarbital	[no description available]	medium	1	0	barbiturates	anticonvulsant
yohimbine	[no description available]	medium	12	0	methyl 17-hydroxy-20xi-yohimban-16-carboxylate	alpha-adrenergic antagonist; dopamine receptor D2 antagonist; serotonergic antagonist
prenylamine	[no description available]	medium	3	0	diarylmethane
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	2	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	1	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]	medium	4	0	benzimidazoles; heteroarylpiperidine; organofluorine compound	antidyskinesia agent; dopaminergic antagonist; first generation antipsychotic; H1-receptor antagonist; serotonergic antagonist
benperidol	[no description available]	medium	2	0	aromatic ketone
benzetimide	[no description available]	medium	2	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	1	0	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	5	0	tryptamines
penfluridol	[no description available]	medium	1	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	1	0	aromatic ether
flutonidine	[no description available]	medium	1	0
tutin	[no description available]	medium	1	0	gamma-lactone
nicotine	[no description available]	medium	20	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	15	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]	medium	20	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	1	0	camphor
biotin	[no description available]	medium	1	0	biotins; vitamin B7	coenzyme; cofactor; Escherichia coli metabolite; fundamental metabolite; human metabolite; mouse metabolite; nutraceutical; prosthetic group; Saccharomyces cerevisiae metabolite
atropine	[no description available]	medium	44	0
ouabain	[no description available]	high	12	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	1	0	diarylmethane
cinnarizine	[no description available]	medium	3	0	diarylmethane; N-alkylpiperazine; olefinic compound	anti-allergic agent; antiemetic; calcium channel blocker; geroprotector; H1-receptor antagonist; histamine antagonist; muscarinic antagonist
tamoxifen	[no description available]	medium	5	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	1	0
dinoprostone	[no description available]	medium	3	0	prostaglandins E	human metabolite; mouse metabolite; oxytocic
dinoprost	[no description available]	medium	1	0	monocarboxylic acid; prostaglandins Falpha	human metabolite; mouse metabolite
alprostadil	[no description available]	medium	5	0	prostaglandins E	anticoagulant; human metabolite; platelet aggregation inhibitor; vasodilator agent
flupenthixol	[no description available]	medium	1	0	flupenthixol	dopaminergic antagonist
triprolidine	[no description available]	medium	2	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
1-methyl-d-lysergic acid butanolamide	[no description available]	medium	1	0	ergot alkaloid; monocarboxylic acid amide	serotonergic antagonist; sympatholytic agent; vasoconstrictor agent
scopolamine hydrobromide	[no description available]	medium	10	0
dicumarol	[no description available]	medium	1	0	hydroxycoumarin	anticoagulant; EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor; Hsp90 inhibitor; vitamin K antagonist
warfarin	[no description available]	medium	16	0	benzenes; hydroxycoumarin; methyl ketone
clozapine	[no description available]	medium	15	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
oxypurinol	[no description available]	medium	1	0	pyrazolopyrimidine	drug metabolite; EC 1.17.3.2 (xanthine oxidase) inhibitor
allopurinol	[no description available]	medium	9	0	nucleobase analogue; organic heterobicyclic compound	antimetabolite; EC 1.17.3.2 (xanthine oxidase) inhibitor; gout suppressant; radical scavenger
verapamil	[no description available]	medium	39	0	aromatic ether; nitrile; polyether; tertiary amino compound
verapamil	[no description available]	medium	39	2	aromatic ether; nitrile; polyether; tertiary amino compound
indomethacin	[no description available]	medium	22	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
phenobarbital	[no description available]	medium	14	0	barbiturates	anticonvulsant; drug allergen; excitatory amino acid antagonist; sedative
sucrose	[no description available]	medium	3	0	glycosyl glycoside	algal metabolite; Escherichia coli metabolite; human metabolite; mouse metabolite; osmolyte; Saccharomyces cerevisiae metabolite; sweetening agent
carticaine	[no description available]	medium	1	0	thiophenecarboxylic acid
digitoxin	[no description available]	medium	6	0	cardenolide glycoside	EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor
digitoxin	[no description available]	medium	6	2	cardenolide glycoside	EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor
phenprocoumon	[no description available]	medium	2	0	hydroxycoumarin	anticoagulant; EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor
8-hydroxy-2-(di-n-propylamino)tetralin	[no description available]	medium	10	0	phenols; tertiary amino compound; tetralins	serotonergic antagonist
1-(1-naphthyl)piperazine	[no description available]	medium	1	0	N-arylpiperazine
1-(2-methoxyphenyl)piperazine	[no description available]	medium	1	0	piperazines
1-(3-chlorophenyl)piperazine	[no description available]	medium	3	0	monochlorobenzenes; N-arylpiperazine	drug metabolite; environmental contaminant; serotonergic agonist; xenobiotic
2-methyl-5-ht	[no description available]	medium	1	0	tryptamines	serotonergic agonist
5-carboxamidotryptamine	[no description available]	medium	1	0	tryptamines
methylbufotenin	[no description available]	medium	1	0	aromatic ether; tertiary amino compound; tryptamine alkaloid	hallucinogen; plant metabolite
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
alpha-methylserotonin	[no description available]	medium	1	0	tryptamines	serotonergic agonist
bmy 7378	[no description available]	medium	1	0	piperazines
buspirone	[no description available]	medium	7	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
carvedilol	[no description available]	high	19	0	carbazoles; secondary alcohol; secondary amino compound	alpha-adrenergic antagonist; antihypertensive agent; beta-adrenergic antagonist; cardiovascular drug; vasodilator agent
cgp 20712a	[no description available]	medium	2	0	imidazoles
cgs 12066	[no description available]	medium	1	0	N-arylpiperazine; organofluorine compound; pyrroloquinoxaline	serotonergic agonist
citalopram	[no description available]	medium	10	0	2-benzofurans; cyclic ether; nitrile; organofluorine compound; tertiary amino compound
1-(3-trifluoromethylphenyl)piperazine	[no description available]	medium	4	0	(trifluoromethyl)benzenes; N-arylpiperazine	environmental contaminant; psychotropic drug; serotonergic agonist; xenobiotic
nan 190	[no description available]	medium	3	0	N-alkylpiperazine; N-arylpiperazine; phthalimides	serotonergic antagonist
oxprenolol	[no description available]	medium	105	0	aromatic ether
oxprenolol	[no description available]	medium	105	8	aromatic ether
trazodone	[no description available]	medium	16	0	monochlorobenzenes; N-alkylpiperazine; N-arylpiperazine; triazolopyridine	adrenergic antagonist; antidepressant; anxiolytic drug; H1-receptor antagonist; sedative; serotonin uptake inhibitor
phenylpiperazine	[no description available]	medium	2	0
5,7-dihydroxytryptamine	[no description available]	medium	3	0
penbutolol	[no description available]	medium	6	0	ethanolamines
penbutolol	[no description available]	medium	6	1	ethanolamines
eltoprazine	[no description available]	medium	1	0
kampirone	[no description available]	medium	2	0	N-arylpiperazine
n,n-dipropyl-2-aminotetralin	[no description available]	medium	1	0
5-methoxy 3-(1,2,3,6-tetrahydro-4-pyridinyl)1h indole	[no description available]	medium	1	0	indoles
3-propylamino-5-hydroxychroman	[no description available]	medium	1	0
s 14671	[no description available]	medium	3	0
dilevalol	[no description available]	medium	2	0	2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzamide
n-methylserotonin	[no description available]	medium	1	0	phenols; tryptamines	human metabolite; plant metabolite
3-(1-methyl-1,2,3,6-tetrahydropyrid-4-yl)indole	[no description available]	medium	1	0
6-hydroxytryptamine	[no description available]	medium	1	0
8-methoxy-2-(di-n-propylamino)tetralin	[no description available]	medium	1	0
5-methoxy-3-(di-n-propylamino)chroman	[no description available]	medium	1	0
coumarin	[no description available]	medium	7	0	coumarins	fluorescent dye; human metabolite; plant metabolite
salicylic acid	[no description available]	medium	16	0	monohydroxybenzoic acid	algal metabolite; antifungal agent; antiinfective agent; EC 1.11.1.11 (L-ascorbate peroxidase) inhibitor; keratolytic drug; plant hormone; plant metabolite
theophylline	[no description available]	medium	21	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
aspirin	[no description available]	medium	16	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
imipramine	[no description available]	medium	36	0	dibenzoazepine	adrenergic uptake inhibitor; antidepressant; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor
sulfasalazine	[no description available]	medium	21	0
sulpiride	[no description available]	medium	18	0	benzamides; N-alkylpyrrolidine; sulfonamide	antidepressant; antiemetic; antipsychotic agent; dopaminergic antagonist
chloramphenicol	[no description available]	medium	18	0	C-nitro compound; carboxamide; diol; organochlorine compound	antibacterial drug; antimicrobial agent; Escherichia coli metabolite; geroprotector; Mycoplasma genitalium metabolite; protein synthesis inhibitor
olsalazine	[no description available]	medium	11	0	azobenzenes; dicarboxylic acid	non-steroidal anti-inflammatory drug; prodrug
cephalexin	[no description available]	medium	8	0	beta-lactam antibiotic allergen; cephalosporin; semisynthetic derivative	antibacterial drug
diltiazem	[no description available]	medium	16	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
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
antipyrine	[no description available]	medium	25	0	pyrazolone	antipyretic; cyclooxygenase 3 inhibitor; environmental contaminant; non-narcotic analgesic; non-steroidal anti-inflammatory drug; xenobiotic
ciprofloxacin	[no description available]	medium	14	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
nordazepam	[no description available]	medium	10	0	1,4-benzodiazepinone; organochlorine compound	anticonvulsant; anxiolytic drug; GABA modulator; human metabolite; sedative
foscarnet	[no description available]	medium	10	0	carboxylic acid; one-carbon compound; phosphonic acids	antiviral drug; geroprotector; HIV-1 reverse transcriptase inhibitor; sodium-dependent Pi-transporter inhibitor
metolazone	[no description available]	medium	13	0	organochlorine compound; quinazolines; sulfonamide	antihypertensive agent; diuretic; ion transport inhibitor
oxazepam	[no description available]	medium	14	0	1,4-benzodiazepinone; organochlorine compound	anxiolytic drug; environmental contaminant; xenobiotic
tranexamic acid	[no description available]	medium	7	0	amino acid
mannitol	[no description available]	medium	11	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	9	0	glycosylfructose	gastrointestinal drug; laxative
raffinose	[no description available]	medium	7	0	raffinose family oligosaccharide; trisaccharide	mouse metabolite; plant metabolite; Saccharomyces cerevisiae metabolite
urea	[no description available]	medium	4	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
furosemide	[no description available]	medium	21	0	chlorobenzoic acid; furans; sulfonamide	environmental contaminant; loop diuretic; xenobiotic
hydrochlorothiazide	[no description available]	high	16	2	benzothiadiazine; organochlorine compound; sulfonamide	antihypertensive agent; diuretic; environmental contaminant; xenobiotic
hydrochlorothiazide	[no description available]	high	16	0	benzothiadiazine; organochlorine compound; sulfonamide	antihypertensive agent; diuretic; environmental contaminant; xenobiotic
ketoprofen	[no description available]	medium	21	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
leucine	[no description available]	medium	3	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
amoxicillin	[no description available]	medium	13	0	penicillin allergen; penicillin	antibacterial drug
tacrine	[no description available]	medium	11	0	acridines; aromatic amine	EC 3.1.1.7 (acetylcholinesterase) inhibitor
acetaminophen	[no description available]	medium	17	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
alprazolam	[no description available]	medium	11	0	organochlorine compound; triazolobenzodiazepine	anticonvulsant; anxiolytic drug; GABA agonist; muscle relaxant; sedative; xenobiotic
amantadine	[no description available]	medium	10	0	adamantanes; primary aliphatic amine	analgesic; antiparkinson drug; antiviral drug; dopaminergic agent; NMDA receptor antagonist; non-narcotic analgesic
amiodarone	[no description available]	medium	13	0	1-benzofurans; aromatic ketone; organoiodine compound; tertiary amino compound	cardiovascular drug
amlodipine	[no description available]	medium	8	0	dihydropyridine; ethyl ester; methyl ester; monochlorobenzenes; primary amino compound	antihypertensive agent; calcium channel blocker; vasodilator agent
amobarbital	[no description available]	medium	2	0	barbiturates
bepridil	[no description available]	high	3	0	pyrrolidines; tertiary amine	anti-arrhythmia drug; antihypertensive agent; calcium channel blocker; vasodilator agent
bevantolol	[no description available]	medium	4	0	propanolamine	anti-arrhythmia drug; antihypertensive agent; beta-adrenergic antagonist; calcium channel blocker
brotizolam	[no description available]	medium	2	0	organic molecular entity
bumetanide	[no description available]	medium	9	0	amino acid; benzoic acids; sulfonamide	diuretic; EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor
caffeine	[no description available]	medium	20	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
chlorambucil	[no description available]	medium	7	0	aromatic amine; monocarboxylic acid; nitrogen mustard; organochlorine compound; tertiary amino compound	alkylating agent; antineoplastic agent; carcinogenic agent; drug allergen; immunosuppressive agent
chlordiazepoxide	[no description available]	medium	8	0	benzodiazepine
chloroquine	[no description available]	high	9	0	aminoquinoline; organochlorine compound; secondary amino compound; tertiary amino compound	anticoronaviral agent; antimalarial; antirheumatic drug; autophagy inhibitor; dermatologic drug
chlorothiazide	[no description available]	high	5	0	benzothiadiazine	antihypertensive agent; diuretic
chlorpropamide	[no description available]	medium	10	0	monochlorobenzenes; N-sulfonylurea	hypoglycemic agent; insulin secretagogue
chlorthalidone	[no description available]	medium	12	0	isoindoles; monochlorobenzenes; sulfonamide
chlorthalidone	[no description available]	medium	12	6	isoindoles; monochlorobenzenes; sulfonamide
cifenline	[no description available]	medium	5	0	diarylmethane
cimetidine	[no description available]	medium	21	0	aliphatic sulfide; guanidines; imidazoles; nitrile	adjuvant; analgesic; anti-ulcer drug; H2-receptor antagonist; P450 inhibitor
cisapride	[no description available]	medium	3	0	benzamides
clobazam	[no description available]	medium	2	0	1,4-benzodiazepinone; organochlorine compound	anticonvulsant; anxiolytic drug; GABA modulator
clomipramine	[no description available]	medium	10	0	dibenzoazepine	anticoronaviral agent; antidepressant; EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor; serotonergic antagonist; serotonergic drug; serotonin uptake inhibitor
clonazepam	[no description available]	medium	4	0	1,4-benzodiazepinone; monochlorobenzenes	anticonvulsant; anxiolytic drug; GABA modulator
diazoxide	[no description available]	medium	7	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
diflunisal	[no description available]	medium	5	0	monohydroxybenzoic acid; organofluorine compound	non-narcotic analgesic; non-steroidal anti-inflammatory drug
diphenhydramine	[no description available]	medium	19	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
disopyramide	[no description available]	high	11	0	monocarboxylic acid amide; pyridines; tertiary amino compound	anti-arrhythmia drug
doxazosin	[no description available]	medium	3	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	2	0	dicarboximide; pyrrolidinone	anticonvulsant; geroprotector; T-type calcium channel blocker
etilefrine	[no description available]	medium	4	0	phenols
etodolac	[no description available]	medium	2	0	monocarboxylic acid; organic heterotricyclic compound	antipyretic; cyclooxygenase 2 inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug
felodipine	[no description available]	medium	11	0	dichlorobenzene; dihydropyridine; ethyl ester; methyl ester	anti-arrhythmia drug; antihypertensive agent; calcium channel blocker; vasodilator agent
fenfluramine	[no description available]	medium	1	0	(trifluoromethyl)benzenes; secondary amino compound	appetite depressant; serotonergic agonist; serotonin uptake inhibitor
flecainide	[no description available]	medium	10	0	aromatic ether; monocarboxylic acid amide; organofluorine compound; piperidines	anti-arrhythmia drug
fluconazole	[no description available]	medium	14	0	conazole antifungal drug; difluorobenzene; tertiary alcohol; triazole antifungal drug	environmental contaminant; P450 inhibitor; xenobiotic
flucytosine	[no description available]	medium	6	0	aminopyrimidine; nucleoside analogue; organofluorine compound; pyrimidine antifungal drug; pyrimidone	prodrug
flumazenil	[no description available]	medium	9	0	ethyl ester; imidazobenzodiazepine; organofluorine compound	antidote to benzodiazepine poisoning; GABA antagonist
flunitrazepam	[no description available]	medium	3	0	1,4-benzodiazepinone; C-nitro compound; monofluorobenzenes	anxiolytic drug; GABAA receptor agonist; sedative
fluorouracil	[no description available]	medium	7	0	nucleobase analogue; organofluorine compound	antimetabolite; antineoplastic agent; environmental contaminant; immunosuppressive agent; radiosensitizing agent; xenobiotic
fluoxetine	[no description available]	medium	6	0	(trifluoromethyl)benzenes; aromatic ether; secondary amino compound
gemfibrozil	[no description available]	medium	3	0	aromatic ether	antilipemic drug
glipizide	[no description available]	medium	8	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]	high	10	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	9	0	barbiturates
hydralazine	[no description available]	high	18	6	azaarene; hydrazines; ortho-fused heteroarene; phthalazines	antihypertensive agent; vasodilator agent
hydralazine	[no description available]	high	18	0	azaarene; hydrazines; ortho-fused heteroarene; phthalazines	antihypertensive agent; vasodilator agent
lidocaine	[no description available]	high	32	0	benzenes; monocarboxylic acid amide; tertiary amino compound	anti-arrhythmia drug; drug allergen; environmental contaminant; local anaesthetic; xenobiotic
amrinone	[no description available]	medium	6	0	bipyridines	EC 3.1.4.* (phosphoric diester hydrolase) inhibitor
isoniazid	[no description available]	medium	6	0	carbohydrazide	antitubercular agent; drug allergen
isoproterenol	[no description available]	high	236	0	catechols; secondary alcohol; secondary amino compound	beta-adrenergic agonist; bronchodilator agent; cardiotonic drug; sympathomimetic agent
isradipine	[no description available]	medium	4	0	benzoxadiazole; dihydropyridine; isopropyl ester; methyl ester
ketamine	[no description available]	medium	4	0	cyclohexanones; monochlorobenzenes; secondary amino compound	analgesic; environmental contaminant; intravenous anaesthetic; neurotoxin; NMDA receptor antagonist; xenobiotic
ketorolac	[no description available]	medium	9	0	amino acid; aromatic ketone; monocarboxylic acid; pyrrolizines; racemate	analgesic; cyclooxygenase 1 inhibitor; cyclooxygenase 2 inhibitor; non-steroidal anti-inflammatory drug
labetalol	[no description available]	high	28	1	benzamides; benzenes; phenols; primary carboxamide; salicylamides; secondary alcohol; secondary amino compound
labetalol	[no description available]	high	28	0	benzamides; benzenes; phenols; primary carboxamide; salicylamides; secondary alcohol; secondary amino compound
lamotrigine	[no description available]	medium	8	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
lansoprazole	[no description available]	medium	9	0	benzimidazoles; pyridines; sulfoxide	anti-ulcer drug; EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor
lofepramine	[no description available]	medium	2	0	aromatic ketone; dibenzoazepine; monochlorobenzenes; tertiary amino compound	antidepressant
mabuterol	[no description available]	medium	1	0	(trifluoromethyl)benzenes
maprotiline	[no description available]	medium	9	0	anthracenes
mebendazole	[no description available]	medium	6	0	aromatic ketone; benzimidazoles; carbamate ester	antinematodal drug; microtubule-destabilising agent; tubulin modulator
meperidine	[no description available]	medium	6	0	ethyl ester; piperidinecarboxylate ester; tertiary amino compound	antispasmodic drug; kappa-opioid receptor agonist; mu-opioid receptor agonist; opioid analgesic
metoclopramide	[no description available]	medium	13	0	benzamides; monochlorobenzenes; substituted aniline; tertiary amino compound	antiemetic; dopaminergic antagonist; environmental contaminant; gastrointestinal drug; xenobiotic
metronidazole	[no description available]	medium	9	0	C-nitro compound; imidazoles; primary alcohol	antiamoebic agent; antibacterial drug; antimicrobial agent; antiparasitic agent; antitrichomonal drug; environmental contaminant; prodrug; radiosensitizing agent; xenobiotic
mexiletine	[no description available]	medium	11	0	aromatic ether; primary amino compound	anti-arrhythmia drug
midazolam	[no description available]	medium	11	0	imidazobenzodiazepine; monofluorobenzenes; organochlorine compound	anticonvulsant; antineoplastic agent; anxiolytic drug; apoptosis inducer; central nervous system depressant; GABAA receptor agonist; general anaesthetic; muscle relaxant; sedative
milrinone	[no description available]	medium	4	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]	medium	8	0	benzazepine; tetracyclic antidepressant	alpha-adrenergic antagonist; anxiolytic drug; H1-receptor antagonist; histamine antagonist; oneirogen; serotonergic antagonist
moclobemide	[no description available]	medium	6	0	benzamides; monochlorobenzenes; morpholines	antidepressant; environmental contaminant; xenobiotic
nabumetone	[no description available]	medium	2	0	methoxynaphthalene; methyl ketone	cyclooxygenase 2 inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug; prodrug
nevirapine	[no description available]	medium	11	0	cyclopropanes; dipyridodiazepine	antiviral drug; HIV-1 reverse transcriptase inhibitor
nicardipine	[no description available]	medium	9	0	benzenes; C-nitro compound; diester; dihydropyridine; methyl ester; tertiary amino compound
nifedipine	[no description available]	medium	16	0	C-nitro compound; dihydropyridine; methyl ester	calcium channel blocker; human metabolite; tocolytic agent; vasodilator agent
nifedipine	[no description available]	medium	16	1	C-nitro compound; dihydropyridine; methyl ester	calcium channel blocker; human metabolite; tocolytic agent; vasodilator agent
nilvadipine	[no description available]	medium	1	0	dihydropyridine; isopropyl ester; methyl ester; nitrile
nimodipine	[no description available]	medium	8	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
nisoldipine	[no description available]	medium	6	0	C-nitro compound; dicarboxylic acids and O-substituted derivatives; diester; dihydropyridine; methyl ester
nitrazepam	[no description available]	medium	6	0	1,4-benzodiazepinone; C-nitro compound	anticonvulsant; antispasmodic drug; drug metabolite; GABA modulator; sedative
nitrendipine	[no description available]	high	11	0	C-nitro compound; dicarboxylic acids and O-substituted derivatives; diester; dihydropyridine; ethyl ester; methyl ester	antihypertensive agent; calcium channel blocker; geroprotector; vasodilator agent
nizatidine	[no description available]	medium	8	0	1,3-thiazoles; C-nitro compound; carboxamidine; organic sulfide; tertiary amino compound	anti-ulcer drug; cholinergic drug; H2-receptor antagonist
nortriptyline	[no description available]	medium	15	0	organic tricyclic compound; secondary amine	adrenergic uptake inhibitor; analgesic; antidepressant; antineoplastic agent; apoptosis inducer; drug metabolite
omeprazole	[no description available]	medium	12	0	aromatic ether; benzimidazoles; pyridines; sulfoxide
ondansetron	[no description available]	medium	9	0	carbazoles
oxaprozin	[no description available]	medium	2	0	1,3-oxazoles; monocarboxylic acid	analgesic; non-steroidal anti-inflammatory drug
pentoxifylline	[no description available]	medium	9	0	oxopurine
perphenazine	[no description available]	medium	9	0	N-(2-hydroxyethyl)piperazine; N-alkylpiperazine; organochlorine compound; phenothiazines	antiemetic; dopaminergic antagonist; phenothiazine antipsychotic drug
phenolphthalein	[no description available]	medium	1	0	phenols
pirenzepine	[no description available]	medium	6	0	pyridobenzodiazepine	anti-ulcer drug; antispasmodic drug; muscarinic antagonist
primaquine	[no description available]	medium	7	0	aminoquinoline; aromatic ether; N-substituted diamine	antimalarial
primidone	[no description available]	medium	2	0	pyrimidone	anticonvulsant; environmental contaminant; xenobiotic
probenecid	[no description available]	medium	10	0	benzoic acids; sulfonamide	uricosuric drug
probucol	[no description available]	medium	3	0	dithioketal; polyphenol	anti-inflammatory drug; anticholesteremic drug; antilipemic drug; antioxidant; cardiovascular drug
procainamide	[no description available]	high	18	0	benzamides	anti-arrhythmia drug; platelet aggregation inhibitor; sodium channel blocker
prochlorperazine	[no description available]	medium	5	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
procyclidine	[no description available]	medium	4	0	pyrrolidines; tertiary alcohol	antidyskinesia agent; antiparkinson drug; muscarinic antagonist
promethazine	[no description available]	medium	9	0	phenothiazines; tertiary amine	anti-allergic agent; anticoronaviral agent; antiemetic; antipruritic drug; H1-receptor antagonist; local anaesthetic; sedative
propafenone	[no description available]	high	10	0	aromatic ketone; secondary alcohol; secondary amino compound	anti-arrhythmia drug
raloxifene	[no description available]	medium	1	0	1-benzothiophenes; aromatic ketone; N-oxyethylpiperidine; phenols	bone density conservation agent; estrogen antagonist; estrogen receptor modulator
ranitidine	[no description available]	medium	20	0	aralkylamine
riluzole	[no description available]	medium	2	0	benzothiazoles
risperidone	[no description available]	medium	12	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	6	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	6	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
sulfinpyrazone	[no description available]	medium	7	0	pyrazolidines; sulfoxide	uricosuric drug
sulfinpyrazone	[no description available]	medium	7	1	pyrazolidines; sulfoxide	uricosuric drug
sulfisoxazole	[no description available]	medium	6	0	isoxazoles; sulfonamide antibiotic; sulfonamide	antibacterial drug; drug allergen
sumatriptan	[no description available]	medium	14	0	sulfonamide; tryptamines	serotonergic agonist; vasoconstrictor agent
temazepam	[no description available]	medium	2	0	benzodiazepine
terazosin	[no description available]	medium	7	0	furans; piperazines; primary amino compound; quinazolines	alpha-adrenergic antagonist; antihypertensive agent; antineoplastic agent
tizanidine	[no description available]	medium	6	0	benzothiadiazole; imidazoles	alpha-adrenergic agonist; muscle relaxant
tolbutamide	[no description available]	medium	14	0	N-sulfonylurea	human metabolite; hypoglycemic agent; insulin secretagogue; potassium channel blocker
tolmetin	[no description available]	medium	3	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	8	0	aromatic ether; tertiary alcohol; tertiary amino compound
triamterene	[no description available]	medium	8	0	pteridines	diuretic; sodium channel blocker
triazolam	[no description available]	medium	6	0	triazolobenzodiazepine	sedative
urapidil	[no description available]	medium	8	0	piperazines
venlafaxine	[no description available]	medium	10	0	cyclohexanols; monomethoxybenzene; tertiary alcohol; tertiary amino compound	adrenergic uptake inhibitor; analgesic; antidepressant; dopamine uptake inhibitor; environmental contaminant; serotonin uptake inhibitor; xenobiotic
prednisolone	[no description available]	medium	16	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]	high	3	0	3-oxo-Delta(4) steroid; oxaspiro compound; steroid lactone; thioester	aldosterone antagonist; antihypertensive agent; diuretic; environmental contaminant; xenobiotic
prednisone	[no description available]	medium	8	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
ethinyl estradiol	[no description available]	medium	4	0	17-hydroxy steroid; 3-hydroxy steroid; terminal acetylenic compound	xenoestrogen
phenylephrine	[no description available]	high	13	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	3	0	penicillin	antibacterial agent; antibacterial drug
norethindrone	[no description available]	medium	2	0	17beta-hydroxy steroid; 3-oxo-Delta(4) steroid; terminal acetylenic compound; tertiary alcohol	progestin; synthetic oral contraceptive
methylprednisolone	[no description available]	medium	11	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	4	0	penicillin allergen; penicillin	antibacterial drug
betamethasone	[no description available]	medium	7	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
dextropropoxyphene	[no description available]	medium	3	0	1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate	mu-opioid receptor agonist; opioid analgesic
chlormethiazole	[no description available]	medium	4	0	thiazoles
ethambutol	[no description available]	medium	6	0	ethanolamines; ethylenediamine derivative	antitubercular agent; environmental contaminant; xenobiotic
dronabinol	[no description available]	medium	4	0	benzochromene; diterpenoid; phytocannabinoid; polyketide	cannabinoid receptor agonist; epitope; hallucinogen; metabolite; non-narcotic analgesic
amiloride	[no description available]	medium	8	0	aromatic amine; guanidines; organochlorine compound; pyrazines	diuretic; sodium channel blocker
dicloxacillin	[no description available]	medium	7	0	dichlorobenzene; penicillin	antibacterial drug
zalcitabine	[no description available]	medium	6	0	pyrimidine 2',3'-dideoxyribonucleoside	antimetabolite; antiviral drug; HIV-1 reverse transcriptase inhibitor
selegiline	[no description available]	medium	8	0	selegiline; terminal acetylenic compound	geroprotector
clemastine	[no description available]	medium	1	0	monochlorobenzenes; N-alkylpyrrolidine	anti-allergic agent; antipruritic drug; H1-receptor antagonist; muscarinic antagonist
du-21220	[no description available]	high	4	0	benzyl alcohols; polyphenol; secondary alcohol; secondary amino compound
moricizine	[no description available]	medium	2	0	carbamate ester; morpholines; phenothiazines	anti-arrhythmia drug
zidovudine	[no description available]	medium	12	0	azide; pyrimidine 2',3'-dideoxyribonucleoside	antimetabolite; antiviral drug; HIV-1 reverse transcriptase inhibitor
medifoxamine	[no description available]	medium	1	0	aromatic ether
dobutamine	[no description available]	medium	6	0	catecholamine; secondary amine	beta-adrenergic agonist; cardiotonic drug; sympathomimetic agent
tocainide	[no description available]	high	5	0	monocarboxylic acid amide	anti-arrhythmia drug; local anaesthetic; sodium channel blocker
meptazinol	[no description available]	medium	3	0	azepanes
lorcainide	[no description available]	medium	6	0	acetamides
paroxetine	[no description available]	medium	7	0	aromatic ether; benzodioxoles; organofluorine compound; piperidines	antidepressant; anxiolytic drug; hepatotoxic agent; P450 inhibitor; serotonin uptake inhibitor
captopril	[no description available]	high	13	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	4	0	benzamides; piperidines	anti-arrhythmia drug; sodium channel blocker
lovastatin	[no description available]	medium	7	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	3	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	9	0	tetralins	T-type calcium channel blocker
bromfenac	[no description available]	medium	5	0	aromatic amino acid; benzophenones; organobromine compound; substituted aniline	non-narcotic analgesic; non-steroidal anti-inflammatory drug
rilmenidine	[no description available]	medium	2	0	isourea
diprafenone	[no description available]	medium	3	0	aromatic compound
uk 68798	[no description available]	medium	5	0	aromatic ether; sulfonamide; tertiary amino compound	anti-arrhythmia drug; potassium channel blocker
epanolol	[no description available]	medium	1	0	acetamides
methotrimeprazine	[no description available]	medium	6	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	5	0	hydroxy-1,2-naphthoquinone
xamoterol	[no description available]	medium	5	0	morpholines
rimiterol	[no description available]	medium	3	0	catechols
quinidine	[no description available]	high	32	1	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
quinidine	[no description available]	high	32	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
dironyl	[no description available]	medium	1	0	organic molecular entity
tretinoin	[no description available]	medium	2	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
mercaptopurine	[no description available]	medium	5	0	aryl thiol; purines; thiocarbonyl compound	anticoronaviral agent; antimetabolite; antineoplastic agent
terbinafine	[no description available]	medium	3	0	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	3	0	salicylamides
quinine	[no description available]	medium	11	0	cinchona alkaloid	antimalarial; muscle relaxant; non-narcotic analgesic
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
codeine	[no description available]	medium	10	0	morphinane alkaloid; organic heteropentacyclic compound	antitussive; drug allergen; environmental contaminant; opioid analgesic; opioid receptor agonist; prodrug; xenobiotic
naloxone	[no description available]	medium	14	0	morphinane alkaloid; organic heteropentacyclic compound; tertiary alcohol	antidote to opioid poisoning; central nervous system depressant; mu-opioid receptor antagonist
morphine	[no description available]	medium	13	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
nalbuphine	[no description available]	medium	4	0	organic heteropentacyclic compound	mu-opioid receptor antagonist; opioid analgesic
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]	medium	1	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	9	0	dihydroxy monocarboxylic acid; indoles; organofluorine compound
naltrexone	[no description available]	medium	5	0	cyclopropanes; morphinane-like compound; organic heteropentacyclic compound	antidote to opioid poisoning; central nervous system depressant; environmental contaminant; mu-opioid receptor antagonist; xenobiotic
famotidine	[no description available]	medium	9	0	1,3-thiazoles; guanidines; sulfonamide	anti-ulcer drug; H2-receptor antagonist; P450 inhibitor
nitrofurantoin	[no description available]	medium	6	0	imidazolidine-2,4-dione; nitrofuran antibiotic; organonitrogen heterocyclic antibiotic; organooxygen heterocyclic antibiotic	antibacterial drug; antiinfective agent; hepatotoxic agent
nifurtimox	[no description available]	medium	1	0	nitrofuran antibiotic
mobiflex	[no description available]	medium	8	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
ajmaline	[no description available]	medium	1	0
olanzapine	[no description available]	medium	4	0	benzodiazepine; N-arylpiperazine; N-methylpiperazine	antiemetic; dopaminergic antagonist; histamine antagonist; muscarinic antagonist; second generation antipsychotic; serotonergic antagonist; serotonin uptake inhibitor
benzoic acid	[no description available]	medium	4	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
deferoxamine	[no description available]	medium	1	0	acyclic desferrioxamine	bacterial metabolite; ferroptosis inhibitor; iron chelator; siderophore
n,n'-bis(2-hydroxybenzyl)ethylenediamine-n,n'-diacetic acid	[no description available]	medium	1	0
valsartan	[no description available]	medium	7	0	biphenylyltetrazole; monocarboxylic acid amide; monocarboxylic acid	angiotensin receptor antagonist; antihypertensive agent; environmental contaminant; xenobiotic
piroxicam	[no description available]	medium	12	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
acyclovir	[no description available]	medium	12	0	2-aminopurines; oxopurine	antimetabolite; antiviral drug
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
sildenafil	[no description available]	medium	6	0	piperazines; pyrazolopyrimidine; sulfonamide	EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor; vasodilator agent
naphthalene	[no description available]	medium	1	0	naphthalenes; ortho-fused bicyclic arene	apoptosis inhibitor; carcinogenic agent; environmental contaminant; mouse metabolite; plant metabolite; volatile oil component
bay h 4502	[no description available]	medium	3	0	biphenyls; imidazoles
clotrimazole	[no description available]	medium	2	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
loratadine	[no description available]	medium	5	0	benzocycloheptapyridine; ethyl ester; N-acylpiperidine; organochlorine compound; tertiary carboxamide	anti-allergic agent; cholinergic antagonist; geroprotector; H1-receptor antagonist
tetracaine	[no description available]	medium	12	0	benzoate ester; tertiary amino compound	local anaesthetic
tiapride	[no description available]	medium	2	0	benzamides
tolnaftate	[no description available]	medium	2	0	monothiocarbamic ester	antifungal drug
trichlormethiazide	[no description available]	medium	2	0	benzothiadiazine; sulfonamide antibiotic	antihypertensive agent; diuretic
triflupromazine	[no description available]	medium	3	0	organofluorine compound; phenothiazines; tertiary amine	anticoronaviral agent; antiemetic; dopaminergic antagonist; first generation antipsychotic
hydrocortisone acetate	[no description available]	medium	2	0	cortisol ester; tertiary alpha-hydroxy ketone
quinoline	[no description available]	medium	2	0	azaarene; mancude organic heterobicyclic parent; ortho-fused heteroarene; quinolines
acetophenone	[no description available]	medium	2	0	acetophenones	animal metabolite; photosensitizing agent; xenobiotic
3-chlorophenol	[no description available]	medium	2	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	2	0	monocarboxylic acid amide; sulfone	antimicrobial agent; immunosuppressive agent
tiotidine	[no description available]	medium	2	0	thiazoles
zaltidine	[no description available]	medium	1	0
griseofulvin	[no description available]	medium	5	0	1-benzofurans; antibiotic antifungal drug; benzofuran antifungal drug; organochlorine compound; oxaspiro compound	antibacterial agent; Penicillium metabolite
cocaine	[no description available]	medium	11	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
diethylstilbestrol	[no description available]	medium	1	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
nitrofurazone	[no description available]	medium	1	0
nifuroxime	[no description available]	medium	2	0
morphine sulfate	[no description available]	medium	1	0	alkaloid sulfate salt
sc 58272	[no description available]	medium	1	0
bupropion	[no description available]	medium	8	0	aromatic ketone; monochlorobenzenes; secondary amino compound	antidepressant; environmental contaminant; xenobiotic
clofibrate	[no description available]	medium	6	0	aromatic ether; ethyl ester; monochlorobenzenes	anticholesteremic drug; antilipemic drug; geroprotector; PPARalpha agonist
clofibrate	[no description available]	medium	6	1	aromatic ether; ethyl ester; monochlorobenzenes	anticholesteremic drug; antilipemic drug; geroprotector; PPARalpha agonist
cromolyn	[no description available]	medium	2	0	chromones; dicarboxylic acid	anti-asthmatic drug; calcium channel blocker
droperidol	[no description available]	medium	2	0	aromatic ketone; benzimidazoles; organofluorine compound	anaesthesia adjuvant; antiemetic; dopaminergic antagonist; first generation antipsychotic
ebselen	[no description available]	medium	2	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	9	0	piperazines
ketoconazole	[no description available]	medium	5	0	dichlorobenzene; dioxolane; ether; imidazoles; N-acylpiperazine; N-arylpiperazine
norfloxacin	[no description available]	medium	10	0	fluoroquinolone antibiotic; N-arylpiperazine; quinolinemonocarboxylic acid; quinolone antibiotic; quinolone	antibacterial drug; DNA synthesis inhibitor; environmental contaminant; xenobiotic
oxyphenbutazone	[no description available]	medium	1	0	phenols; pyrazolidines	antimicrobial agent; antineoplastic agent; antipyretic; drug metabolite; gout suppressant; non-narcotic analgesic; non-steroidal anti-inflammatory drug; xenobiotic metabolite
procaine	[no description available]	medium	14	0	benzoate ester; substituted aniline; tertiary amino compound	central nervous system depressant; drug allergen; local anaesthetic; peripheral nervous system drug
promazine	[no description available]	medium	9	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
sulfaphenazole	[no description available]	medium	2	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	1	0	N-sulfonylurea	hypoglycemic agent; potassium channel blocker
tryptophan	[no description available]	medium	2	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	7	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
etoposide	[no description available]	medium	7	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	9	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
propylthiouracil	[no description available]	medium	10	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	3	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
novobiocin	[no description available]	medium	1	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	7	0
minocycline	[no description available]	medium	4	0
sancycline	[no description available]	medium	1	0
quinacrine	[no description available]	medium	3	0	acridines; aromatic ether; organochlorine compound; tertiary amino compound	antimalarial; EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor
azelastine	[no description available]	medium	5	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	7	0	anilide; monocarboxylic acid amide; piperidines	adjuvant; anaesthesia adjuvant; anaesthetic; intravenous anaesthetic; mu-opioid receptor agonist; opioid analgesic
nefazodone	[no description available]	medium	9	0	aromatic ether; monochlorobenzenes; N-alkylpiperazine; N-arylpiperazine; triazoles	alpha-adrenergic antagonist; analgesic; antidepressant; serotonergic antagonist; serotonin uptake inhibitor
colchicine	[no description available]	medium	7	0	alkaloid; colchicine	anti-inflammatory agent; gout suppressant; mutagen
ergotamine	[no description available]	medium	5	0	peptide ergot alkaloid	alpha-adrenergic agonist; mycotoxin; non-narcotic analgesic; oxytocic; serotonergic agonist; vasoconstrictor agent
paclitaxel	[no description available]	medium	8	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	6	0	tertiary amine	antispasmodic drug; muscarinic antagonist; muscle relaxant
propofol	[no description available]	medium	2	0	phenols	anticonvulsant; antiemetic; intravenous anaesthetic; radical scavenger; sedative
trimipramine	[no description available]	medium	6	0	dibenzoazepine; tertiary amino compound	antidepressant; environmental contaminant; xenobiotic
galantamine	[no description available]	medium	6	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	4	0
remoxipride	[no description available]	medium	7	0	dimethoxybenzene
atomoxetine	[no description available]	medium	5	0	aromatic ether; secondary amino compound; toluenes	adrenergic uptake inhibitor; antidepressant; environmental contaminant; xenobiotic
diltiazem hydrochloride	[no description available]	medium	1	0	hydrochloride	antihypertensive agent; calcium channel blocker; vasodilator agent
nebivolol	[no description available]	medium	3	0	chromanes; diol; organofluorine compound; secondary alcohol; secondary amino compound
voriconazole	[no description available]	medium	3	0	conazole antifungal drug; difluorobenzene; pyrimidines; tertiary alcohol; triazole antifungal drug	P450 inhibitor
rivastigmine	[no description available]	medium	5	0	carbamate ester; tertiary amino compound	cholinergic drug; EC 3.1.1.8 (cholinesterase) inhibitor; neuroprotective agent
zithromax	[no description available]	medium	7	0	macrolide antibiotic	antibacterial drug; environmental contaminant; xenobiotic
oxycodone	[no description available]	medium	7	0	organic heteropentacyclic compound; semisynthetic derivative	antitussive; mu-opioid receptor agonist; opioid analgesic
butorphanol	[no description available]	medium	6	0	morphinane alkaloid	antitussive; kappa-opioid receptor agonist; mu-opioid receptor agonist; opioid analgesic
fluphenazine	[no description available]	medium	4	0	N-alkylpiperazine; organofluorine compound; phenothiazines	anticoronaviral agent; dopaminergic antagonist; phenothiazine antipsychotic drug
flutamide	[no description available]	medium	3	0	(trifluoromethyl)benzenes; monocarboxylic acid amide	androgen antagonist; antineoplastic agent
hydroxyzine	[no description available]	medium	3	0	hydroxyether; monochlorobenzenes; N-alkylpiperazine	anticoronaviral agent; antipruritic drug; anxiolytic drug; dermatologic drug; H1-receptor antagonist
loperamide	[no description available]	medium	7	0	monocarboxylic acid amide; monochlorobenzenes; piperidines; tertiary alcohol	anticoronaviral agent; antidiarrhoeal drug; mu-opioid receptor agonist
orphenadrine	[no description available]	medium	1	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	3	0	penicillin allergen; penicillin; semisynthetic derivative	antibacterial agent; antibacterial drug
emetine	[no description available]	medium	4	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
erythromycin	[no description available]	medium	9	0	cyclic ketone; erythromycin
daunorubicin	[no description available]	medium	2	0	aminoglycoside antibiotic; anthracycline; p-quinones; tetracenequinones	antineoplastic agent; bacterial metabolite
digoxin	[no description available]	high	8	2	cardenolide glycoside; steroid saponin	anti-arrhythmia drug; cardiotonic drug; EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor; epitope
digoxin	[no description available]	high	8	0	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	4	0	carbohydrate-containing antibiotic; L-proline derivative; monocarboxylic acid amide; pyrrolidinecarboxamide; S-glycosyl compound	antimicrobial agent; bacterial metabolite
dextromethorphan	[no description available]	medium	4	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
enalapril	[no description available]	high	6	0	dicarboxylic acid monoester; dipeptide	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; geroprotector; prodrug
azlocillin	[no description available]	medium	4	0	penicillin allergen; penicillin; semisynthetic derivative	antibacterial drug
salmeterol xinafoate	[no description available]	medium	1	0	ether; phenols; primary alcohol; secondary alcohol; secondary amino compound
(S)-betaxolol	[no description available]	medium	1	0	betaxolol
ici 89406	[no description available]	medium	1	0	ureas
cgp 12177a	[no description available]	medium	1	0
ici 215001	[no description available]	medium	1	0	monocarboxylic acid
metformin	[no description available]	medium	9	0	guanidines	environmental contaminant; geroprotector; hypoglycemic agent; xenobiotic
mitoxantrone	[no description available]	medium	7	0	dihydroxyanthraquinone	analgesic; antineoplastic agent
clodronic acid	[no description available]	medium	1	0	1,1-bis(phosphonic acid); one-carbon compound; organochlorine compound	antineoplastic agent; bone density conservation agent
glycylsarcosine	[no description available]	medium	2	0	dipeptide zwitterion; dipeptide
didanosine	[no description available]	medium	6	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	10	0	2-aminopurines; oxopurine	antiinfective agent; antiviral drug
valacyclovir	[no description available]	medium	3	0	L-valyl ester	antiviral drug
lobucavir	[no description available]	medium	1	0
4-hydroxybenzoic acid	[no description available]	medium	2	0	monohydroxybenzoic acid	algal metabolite; plant metabolite
acetone	[no description available]	medium	1	0	ketone body; methyl ketone; propanones; volatile organic compound	EC 3.5.1.4 (amidase) inhibitor; human metabolite; polar aprotic solvent
benzaldehyde	[no description available]	medium	1	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
benzene	[no description available]	medium	2	0	aromatic annulene; benzenes; volatile organic compound	carcinogenic agent; environmental contaminant; non-polar solvent
benzyl alcohol	[no description available]	medium	1	0	benzyl alcohols	antioxidant; fragrance; metabolite; solvent
1-butanol	[no description available]	medium	2	0	alkyl alcohol; primary alcohol; short-chain primary fatty alcohol	human metabolite; mouse metabolite; protic solvent
butyric acid	[no description available]	medium	1	0	fatty acid 4:0; straight-chain saturated fatty acid	human urinary metabolite; Mycoplasma genitalium metabolite
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	1	0	guaiacols	disinfectant; EC 1.1.1.25 (shikimate dehydrogenase) inhibitor; expectorant; plant metabolite
indole	[no description available]	medium	2	0	indole; polycyclic heteroarene	Escherichia coli metabolite
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
acetanilide	[no description available]	medium	1	0	acetamides; anilide	analgesic
n,n-dimethylaniline	[no description available]	medium	1	0	dimethylaniline; tertiary amine
4-nitrophenol	[no description available]	medium	1	0	4-nitrophenols	human xenobiotic metabolite; mouse 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
1-propanol	[no description available]	medium	4	0	propan-1-ols; short-chain primary fatty alcohol	metabolite; protic solvent
propionic acid	[no description available]	medium	2	0	saturated fatty acid; short-chain fatty acid	antifungal drug
pyridine	[no description available]	medium	1	0	azaarene; mancude organic heteromonocyclic parent; monocyclic heteroarene; pyridines	environmental contaminant; NMR chemical shift reference compound
dimethyl sulfide	[no description available]	medium	1	0	aliphatic sulfide	algal metabolite; bacterial xenobiotic metabolite; EC 3.5.1.4 (amidase) inhibitor; Escherichia coli metabolite; marine metabolite
thiophane	[no description available]	medium	1	0	saturated organic heteromonocyclic parent; tetrahydrothiophenes
toluene	[no description available]	medium	2	0	methylbenzene; toluenes; volatile organic compound	cholinergic antagonist; fuel additive; neurotoxin; non-polar solvent
barbital	[no description available]	medium	1	0	barbiturates	drug allergen
benzamide	[no description available]	medium	2	0	benzamides
4-cresol	[no description available]	medium	1	0	cresol	Escherichia coli metabolite; human metabolite; uremic toxin
epinastine	[no description available]	medium	1	0	benzazepine; guanidines	anti-allergic agent; H1-receptor antagonist; histamine antagonist; ophthalmology drug
flumequine	[no description available]	medium	3	0	3-oxo monocarboxylic acid; organofluorine compound; pyridoquinoline; quinolone antibiotic
2-propanol	[no description available]	high	5	0	secondary alcohol; secondary fatty alcohol	protic solvent
papaverine	[no description available]	medium	11	0	benzylisoquinoline alkaloid; dimethoxybenzene; isoquinolines	antispasmodic drug; vasodilator agent
4-chlorophenol	[no description available]	medium	1	0	monochlorophenol
pentobarbital	[no description available]	medium	8	0	barbiturates	GABAA receptor agonist
phenazopyridine	[no description available]	medium	4	0	diaminopyridine; monoazo compound	anticoronaviral agent; carcinogenic agent; local anaesthetic; non-narcotic analgesic
secobarbital	[no description available]	medium	2	0	barbiturates	anaesthesia adjuvant; GABA modulator; sedative
terfenadine	[no description available]	medium	3	0	diarylmethane
estriol	[no description available]	medium	1	0	16alpha-hydroxy steroid; 17beta-hydroxy steroid; 3-hydroxy steroid	estrogen; human metabolite; human xenobiotic metabolite; mouse metabolite
estrone	[no description available]	medium	1	0	17-oxo steroid; 3-hydroxy steroid; phenolic steroid; phenols	antineoplastic agent; bone density conservation agent; estrogen; human metabolite; mouse metabolite
physostigmine	[no description available]	medium	4	0	carbamate ester; indole alkaloid	antidote to curare poisoning; EC 3.1.1.8 (cholinesterase) inhibitor; miotic
aminopyrine	[no description available]	medium	7	0	pyrazolone; tertiary amino compound	antipyretic; environmental contaminant; non-narcotic analgesic; non-steroidal anti-inflammatory drug; xenobiotic
aniline	[no description available]	medium	2	0	anilines; primary arylamine
desoxycorticosterone	[no description available]	medium	1	0	20-oxo steroid; 21-hydroxy steroid; 3-oxo-Delta(4) steroid; mineralocorticoid; primary alpha-hydroxy ketone	human metabolite; mouse metabolite
chloroform	[no description available]	medium	4	0	chloromethanes; one-carbon compound	carcinogenic agent; central nervous system drug; inhalation anaesthetic; non-polar solvent; refrigerant
n-pentanol	[no description available]	medium	2	0	pentanol; short-chain primary fatty alcohol	human metabolite; plant metabolite
1,1,1-trichloroethane	[no description available]	medium	1	0	chloroethanes	polar solvent
tert-butyl alcohol	[no description available]	medium	1	0	tertiary alcohol	human xenobiotic metabolite
trichloroacetic acid	[no description available]	medium	1	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
methylethyl ketone	[no description available]	medium	1	0	butanone; dialkyl ketone; methyl ketone; volatile organic compound	bacterial metabolite; polar aprotic solvent
methyl acetate	[no description available]	medium	1	0	acetate ester; methyl ester; volatile organic compound	EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor; fragrance; polar aprotic solvent
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
thymol	[no description available]	medium	3	0	monoterpenoid; phenols	volatile oil component
thymol	[no description available]	medium	3	1	monoterpenoid; phenols	volatile oil component
1-naphthol	[no description available]	medium	2	0	naphthol	genotoxin; human xenobiotic metabolite
diphenyl	[no description available]	medium	2	0	aromatic fungicide; benzenes; biphenyls	antifungal agrochemical; antimicrobial food preservative
methyl benzoate	[no description available]	medium	1	0	benzoate ester; methyl ester	insect attractant; metabolite
2-toluidine	[no description available]	medium	1	0	aminotoluene	carcinogenic agent
2-bromophenol	[no description available]	medium	1	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
butylphen	[no description available]	medium	1	0	phenols	allergen
nitrobenzene	[no description available]	medium	1	0	nitroarene; nitrobenzenes
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
benzonitrile	[no description available]	medium	1	0	benzenes; nitrile
methylaniline	[no description available]	medium	1	0	methylaniline; phenylalkylamine; secondary amine
anisole	[no description available]	medium	1	0	monomethoxybenzene	plant metabolite
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	1	0	bromophenol	human urinary metabolite; human xenobiotic metabolite; marine metabolite; mouse metabolite; persistent organic pollutant; rat metabolite
4-chloroaniline	[no description available]	medium	2	0	chloroaniline; monochlorobenzenes
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
bromobenzene	[no description available]	medium	1	0	bromoarene; bromobenzenes; volatile organic compound	hepatotoxic agent; mouse metabolite; non-polar solvent
chlorobenzene	[no description available]	medium	1	0	monochlorobenzenes	solvent
propyl acetate	[no description available]	medium	1	0	acetate ester	fragrance; plant metabolite
pentane	[no description available]	medium	1	0	alkane; volatile organic compound	non-polar solvent; refrigerant
n-butylamine	[no description available]	medium	3	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	1	0	azaarene; isoquinolines; mancude organic heterobicyclic parent; ortho-fused heteroarene
3-nitrobenzoic acid	[no description available]	medium	1	0
2-naphthol	[no description available]	medium	3	0	naphthol	antinematodal drug; genotoxin; human urinary metabolite; human xenobiotic metabolite; mouse metabolite; radical scavenger
ethyl acetate	[no description available]	medium	1	0	acetate ester; ethyl ester; volatile organic compound	EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor; metabolite; polar aprotic solvent; Saccharomyces cerevisiae metabolite
hexanoic acid	[no description available]	medium	1	0	medium-chain fatty acid; straight-chain saturated fatty acid	human metabolite; plant metabolite
pregnenolone	[no description available]	medium	1	0	20-oxo steroid; 3beta-hydroxy-Delta(5)-steroid; C21-steroid	human metabolite; mouse metabolite
3-hydroxyanisole	[no description available]	medium	1	0	monomethoxybenzene; phenols
mequinol	[no description available]	medium	1	0	methoxybenzenes; phenols	metabolite
ephedrine	[no description available]	medium	12	0	phenethylamine alkaloid; phenylethanolamines	bacterial metabolite; environmental contaminant; nasal decongestant; plant metabolite; sympathomimetic agent; vasoconstrictor agent; xenobiotic
3-fluorophenol	[no description available]	medium	1	0
fluorobenzenes	[no description available]	medium	1	0	monofluorobenzenes	NMR chemical shift reference compound
methamphetamine	[no description available]	medium	4	0	amphetamines; secondary amine	central nervous system stimulant; environmental contaminant; neurotoxin; psychotropic drug; xenobiotic
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	1	0	sulfoxide
methyl phenyl sulfoxide	[no description available]	medium	1	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
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
temelastine	[no description available]	medium	1	0	pyrimidone
4-trifluoromethylphenol	[no description available]	medium	1	0	(trifluoromethyl)benzenes; phenols	drug metabolite; marine xenobiotic metabolite
cortisone	[no description available]	medium	3	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
thiopental	[no description available]	medium	6	0	barbiturates	anticonvulsant; drug allergen; environmental contaminant; intravenous anaesthetic; sedative; xenobiotic
diclofenac sodium	[no description available]	medium	1	0	organic sodium salt
n-methylphenylethanolamine	[no description available]	medium	1	0	alkaloid; phenylethanolamines	human metabolite; plant metabolite
hydroquinone	[no description available]	medium	1	0	benzenediol; hydroquinones	antioxidant; carcinogenic agent; cofactor; Escherichia coli metabolite; human xenobiotic metabolite; mouse metabolite; skin lightening agent
indoleacetic acid	[no description available]	medium	1	0	indole-3-acetic acids; monocarboxylic acid	auxin; human metabolite; mouse metabolite; plant hormone; plant metabolite
atrazine	[no description available]	medium	2	0	chloro-1,3,5-triazine; diamino-1,3,5-triazine	environmental contaminant; herbicide; xenobiotic
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
diphenylamine	[no description available]	medium	1	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
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
pyrene	[no description available]	medium	1	0	ortho- and peri-fused polycyclic arene	fluorescent probe; persistent organic pollutant
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
bupivacaine	[no description available]	medium	7	0	aromatic amide; piperidinecarboxamide; tertiary amino compound
butacaine	[no description available]	medium	1	0	benzoate ester
dibucaine	[no description available]	medium	2	0	aromatic ether; monocarboxylic acid amide; tertiary amino compound	topical anaesthetic
mepivacaine	[no description available]	medium	3	0	piperidinecarboxamide	drug allergen; local anaesthetic
prilocaine	[no description available]	medium	3	0	amino acid amide; monocarboxylic acid amide	anticonvulsant; local anaesthetic
metipranolol	[no description available]	high	10	0	acetate ester; aromatic ether; propanolamine; secondary amino compound	anti-arrhythmia drug; antiglaucoma drug; antihypertensive agent; beta-adrenergic antagonist
carazolol	[no description available]	medium	6	0	carbazoles
benzocaine	[no description available]	medium	4	0	benzoate ester; substituted aniline	allergen; antipruritic drug; sensitiser; topical anaesthetic
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
phenacetin	[no description available]	medium	7	0	acetamides; aromatic ether	cyclooxygenase 3 inhibitor; non-narcotic analgesic; peripheral nervous system drug
delavirdine	[no description available]	medium	4	0	aminopyridine; indolecarboxamide; N-acylpiperazine; sulfonamide	antiviral drug; HIV-1 reverse transcriptase inhibitor
cortisone acetate	[no description available]	medium	1	0	corticosteroid hormone
prednisolone acetate	[no description available]	medium	1	0	corticosteroid hormone
cyclobarbital	[no description available]	medium	1	0	barbiturates
triamcinolone diacetate	[no description available]	medium	2	0	corticosteroid hormone
ethyl-p-hydroxybenzoate	[no description available]	medium	1	0	ethyl ester; paraben	antifungal agent; antimicrobial food preservative; phytoestrogen; plant metabolite
heptabarbital	[no description available]	medium	1	0	barbiturates
didesethylflurazepam	[no description available]	medium	1	0	1,4-benzodiazepinone; monofluorobenzenes; organochlorine compound; primary amino compound	anticonvulsant; anxiolytic drug; drug metabolite; GABAA receptor agonist; sedative
alclofenac	[no description available]	medium	1	0	aromatic ether; monocarboxylic acid; monochlorobenzenes	drug allergen; non-narcotic analgesic; non-steroidal anti-inflammatory drug
triamcinolone	[no description available]	medium	2	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
trimazosin	[no description available]	medium	2	0	N-arylpiperazine
5,5-diphenylbarbituric acid	[no description available]	medium	1	0
epinastine	[no description available]	medium	1	0	corticosteroid hormone
almokalant	[no description available]	medium	1	0
aminocaproic acid	[no description available]	medium	1	0	amino acid zwitterion; epsilon-amino acid; omega-amino fatty acid	antifibrinolytic drug; hematologic agent; metabolite
enprofylline	[no description available]	medium	2	0	oxopurine	anti-arrhythmia drug; anti-asthmatic drug; bronchodilator agent; non-steroidal anti-inflammatory drug
acetazolamide	[no description available]	medium	6	0	monocarboxylic acid amide; sulfonamide; thiadiazoles	anticonvulsant; diuretic; EC 4.2.1.1 (carbonic anhydrase) inhibitor
alfuzosin	[no description available]	medium	1	0	monocarboxylic acid amide; quinazolines; tetrahydrofuranol	alpha-adrenergic antagonist; antihypertensive agent; antineoplastic agent
alosetron	[no description available]	medium	1	0	imidazoles; pyridoindole	antiemetic; gastrointestinal drug; serotonergic antagonist
diatrizoic acid	[no description available]	medium	2	0	acetamides; benzoic acids; organoiodine compound	environmental contaminant; radioopaque medium; xenobiotic
amsacrine	[no description available]	medium	2	0	acridines; aromatic ether; sulfonamide	antineoplastic agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor
biperiden	[no description available]	medium	2	0	piperidines; tertiary alcohol; tertiary amino compound	antidote to sarin poisoning; antidyskinesia agent; antiparkinson drug; muscarinic antagonist; parasympatholytic
bromopride	[no description available]	medium	3	0	benzamides
buflomedil	[no description available]	medium	3	0	aromatic ketone
bunazosin	[no description available]	medium	1	0	quinazolines
busulfan	[no description available]	medium	5	0	methanesulfonate ester	alkylating agent; antineoplastic agent; carcinogenic agent; insect sterilant; teratogenic agent
metrizoate	[no description available]	medium	2	0	monocarboxylic acid	radioopaque medium
carmustine	[no description available]	medium	2	0	N-nitrosoureas; organochlorine compound	alkylating agent; antineoplastic agent
chlorazepate	[no description available]	medium	1	0	1,4-benzodiazepinone	anticonvulsant; anxiolytic drug; GABA modulator; prodrug
dapsone	[no description available]	medium	5	0	substituted aniline; sulfone	anti-inflammatory drug; antiinfective agent; antimalarial; leprostatic drug
doxapram	[no description available]	medium	2	0	morpholines; pyrrolidin-2-ones	central nervous system stimulant
dyphylline	[no description available]	medium	2	0	oxopurine; propane-1,2-diols	bronchodilator agent; EC 3.1.4.* (phosphoric diester hydrolase) inhibitor; muscle relaxant; vasodilator agent
enoxacin	[no description available]	medium	2	0	1,8-naphthyridine derivative; amino acid; fluoroquinolone antibiotic; monocarboxylic acid; N-arylpiperazine; quinolone antibiotic	antibacterial drug; DNA synthesis inhibitor
ethacrynic acid	[no description available]	medium	4	0	aromatic ether; aromatic ketone; dichlorobenzene; monocarboxylic acid	EC 2.5.1.18 (glutathione transferase) inhibitor; ion transport inhibitor; loop diuretic
fenspiride	[no description available]	medium	2	0	azaspiro compound
fleroxacin	[no description available]	medium	7	0	difluorobenzene; fluoroquinolone antibiotic; monocarboxylic acid; N-alkylpiperazine; quinolines	antibacterial drug; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; topoisomerase IV inhibitor
fluorescite	[no description available]	medium	4	0	benzoic acids; cyclic ketone; hydroxy monocarboxylic acid; organic heterotricyclic compound; phenols; xanthene dye	fluorescent dye; radioopaque medium
gabapentin	[no description available]	medium	7	0	gamma-amino acid	anticonvulsant; calcium channel blocker; environmental contaminant; xenobiotic
glimepiride	[no description available]	medium	6	0	sulfonamide
granisetron	[no description available]	medium	4	0	aromatic amide; indazoles
hydroflumethiazide	[no description available]	medium	4	0	benzothiadiazine; thiazide	antihypertensive agent; diuretic
hydroxychloroquine	[no description available]	medium	1	0	aminoquinoline; organochlorine compound; primary alcohol; secondary amino compound; tertiary amino compound	anticoronaviral agent; antimalarial; antirheumatic drug; dermatologic drug
hydroxyurea	[no description available]	medium	5	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
hypericin	[no description available]	medium	1	0
ifosfamide	[no description available]	medium	4	0	ifosfamides	alkylating agent; antineoplastic agent; environmental contaminant; immunosuppressive agent; xenobiotic
iohexol	[no description available]	medium	3	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	3	0	azaspiro compound; biphenylyltetrazole	angiotensin receptor antagonist; antihypertensive agent; environmental contaminant; xenobiotic
letrozole	[no description available]	medium	4	0	nitrile; triazoles	antineoplastic agent; EC 1.14.14.14 (aromatase) inhibitor
losartan	[no description available]	high	6	0	biphenylyltetrazole; imidazoles	angiotensin receptor antagonist; anti-arrhythmia drug; antihypertensive agent; endothelin receptor antagonist
meprobamate	[no description available]	medium	1	0	organic molecular entity
mesalamine	[no description available]	medium	1	0	amino acid; aromatic amine; monocarboxylic acid; monohydroxybenzoic acid; phenols	non-steroidal anti-inflammatory drug
methapyrilene	[no description available]	medium	1	0	ethylenediamine derivative	anti-allergic agent; carcinogenic agent; H1-receptor antagonist; sedative
methylphenidate	[no description available]	medium	3	0	beta-amino acid ester; methyl ester; piperidines
acecainide	[no description available]	medium	4	0	acetamides; benzamides	anti-arrhythmia drug
naratriptan	[no description available]	medium	3	0	heteroarylpiperidine; sulfonamide; tryptamines	serotonergic agonist; vasoconstrictor agent
nefopam	[no description available]	medium	4	0	benzoxazocine; tertiary amino compound
ofloxacin	[no description available]	medium	7	0	3-oxo monocarboxylic acid; N-arylpiperazine; N-methylpiperazine; organofluorine compound; oxazinoquinoline
oxiracetam	[no description available]	medium	3	0	organonitrogen compound; organooxygen compound
oxybutynin	[no description available]	medium	3	0	acetylenic compound; carboxylic ester; racemate; tertiary alcohol; tertiary amino compound	antispasmodic drug; calcium channel blocker; local anaesthetic; muscarinic antagonist; muscle relaxant; parasympatholytic
pamidronate	[no description available]	medium	2	0	phosphonoacetic acid
pantoprazole	[no description available]	medium	3	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	4	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	2	0	benzimidazoles; pyridazinone	cardiotonic drug; EC 3.1.4.* (phosphoric diester hydrolase) inhibitor; vasodilator agent
piretanide	[no description available]	medium	2	0	aromatic ether
pyridostigmine	[no description available]	medium	3	0	pyridinium ion
rabeprazole	[no description available]	medium	3	0	benzimidazoles; pyridines; sulfoxide	anti-ulcer drug; EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor
rizatriptan	[no description available]	medium	2	0	tryptamines	anti-inflammatory drug; serotonergic agonist; vasoconstrictor agent
risedronic acid	[no description available]	medium	4	0	pyridines
imatinib	[no description available]	medium	6	0	aromatic amine; benzamides; N-methylpiperazine; pyridines; pyrimidines	antineoplastic agent; apoptosis inducer; tyrosine kinase inhibitor
vorinostat	[no description available]	medium	2	0	dicarboxylic acid diamide; hydroxamic acid	antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor
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
suramin	[no description available]	medium	3	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
gatifloxacin	[no description available]	medium	5	0	N-arylpiperazine; organofluorine compound; quinolinemonocarboxylic acid; quinolone antibiotic; quinolone	antiinfective agent; antimicrobial agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor
temozolomide	[no description available]	medium	2	0	imidazotetrazine; monocarboxylic acid amide; triazene derivative	alkylating agent; antineoplastic agent; prodrug
thalidomide	[no description available]	medium	4	0	phthalimides; piperidones
thiotepa	[no description available]	medium	4	0	aziridines
tinidazole	[no description available]	medium	4	0	imidazoles	antiamoebic agent; antibacterial drug; antiparasitic agent; antiprotozoal drug
trimetrexate	[no description available]	medium	2	0
viloxazine	[no description available]	medium	2	0	aromatic ether
zaleplon	[no description available]	medium	4	0	nitrile; pyrazolopyrimidine	anticonvulsant; anxiolytic drug; central nervous system depressant; sedative
zolpidem	[no description available]	medium	4	0	imidazopyridine	central nervous system depressant; GABA agonist; sedative
zopiclone	[no description available]	medium	4	0	monochloropyridine; pyrrolopyrazine	central nervous system depressant; sedative
cephaloridine	[no description available]	medium	1	0	beta-lactam antibiotic allergen; cephalosporin; semisynthetic derivative	antibacterial drug
penicillin g	[no description available]	medium	5	0	penicillin allergen; penicillin	antibacterial drug; drug allergen; epitope
vincristine	[no description available]	medium	1	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
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	4	0	kanamycins	bacterial metabolite
levodopa	[no description available]	medium	6	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
methicillin	[no description available]	medium	2	0	penicillin allergen; penicillin	antibacterial drug
ampicillin	[no description available]	medium	6	0	beta-lactam antibiotic; 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
phencyclidine	[no description available]	medium	5	0	benzenes; piperidines	anaesthetic; neurotoxin; NMDA receptor antagonist; psychotropic drug
isosorbide dinitrate	[no description available]	medium	3	0	glucitol derivative; nitrate ester	nitric oxide donor; vasodilator agent
isosorbide dinitrate	[no description available]	medium	3	1	glucitol derivative; nitrate ester	nitric oxide donor; vasodilator agent
neostigmine bromide	[no description available]	medium	2	0	bromide salt
methohexital	[no description available]	medium	1	0	acetylenic compound; barbiturates	drug allergen; intravenous anaesthetic
pirinitramide	[no description available]	medium	2	0	nitrile
edrophonium bromide	[no description available]	medium	1	0
azacitidine	[no description available]	medium	2	0	N-glycosyl-1,3,5-triazine; nucleoside analogue	antineoplastic agent
lithium carbonate	[no description available]	medium	1	0	carbonate salt; lithium salt	antimanic drug
acetylcysteine	[no description available]	medium	2	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	3	0	17beta-hydroxy steroid; 3-oxo-Delta(4) steroid; terminal acetylenic compound	contraceptive drug; female contraceptive drug; progestin; synthetic oral contraceptive
vinblastine	[no description available]	medium	3	0
vancomycin	[no description available]	medium	7	0	glycopeptide	antibacterial drug; antimicrobial agent; bacterial metabolite
metylperon	[no description available]	medium	2	0	aromatic ketone
spectinomycin	[no description available]	medium	1	0	cyclic acetal; cyclic hemiketal; cyclic ketone; pyranobenzodioxin; secondary alcohol; secondary amino compound	antibacterial drug; antimicrobial agent; bacterial metabolite
stavudine	[no description available]	medium	5	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	2	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	3	0	organochlorine compound; purine 2'-deoxyribonucleoside	antineoplastic agent; immunosuppressive agent
carbenicillin	[no description available]	medium	2	0	penicillin allergen; penicillin	antibacterial drug
floxacillin	[no description available]	medium	3	0	penicillin allergen; penicillin	antibacterial drug
beclomethasone dipropionate	[no description available]	medium	1	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	4	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	1	0	benzotriazines	non-steroidal anti-inflammatory drug; uricosuric drug
isosorbide-5-mononitrate	[no description available]	medium	3	0	glucitol derivative; nitrate ester	nitric oxide donor; vasodilator agent
cephapirin	[no description available]	medium	1	0	cephalosporin	antibacterial drug
pregnanolone	[no description available]	medium	1	0	3-hydroxy-5beta-pregnan-20-one; 3alpha-hydroxy steroid	human metabolite; intravenous anaesthetic; sedative
ribostamycin	[no description available]	medium	1	0	amino cyclitol glycoside; aminoglycoside antibiotic	antibacterial drug; antimicrobial agent; metabolite
cefazolin	[no description available]	medium	3	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	4	0	amino cyclitol glycoside	antibacterial agent; antimicrobial agent; toxin
ticarcillin	[no description available]	medium	4	0	penicillin allergen; penicillin	antibacterial drug
ribavirin	[no description available]	medium	5	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	3	0	triazolobenzodiazepine	anticonvulsant; antidepressant; anxiolytic drug; sedative
amikacin	[no description available]	medium	3	0	alpha-D-glucoside; amino cyclitol glycoside; aminoglycoside; carboxamide	antibacterial drug; antimicrobial agent; nephrotoxin
cephradine	[no description available]	medium	3	0	beta-lactam antibiotic allergen; cephalosporin	antibacterial drug
methyldopa	[no description available]	high	13	4	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]	high	13	0	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]	high	4	0	aminopyridine; N-sulfonylurea; secondary amino compound	antihypertensive agent; loop diuretic
medroxalol	[no description available]	medium	1	0	salicylamides
epirubicin	[no description available]	medium	2	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	2	0	anthracycline antibiotic; deoxy hexoside; monosaccharide derivative
ceforanide	[no description available]	medium	1	0	cephalosporin	antibacterial drug
piperacillin	[no description available]	medium	2	0	penicillin allergen; penicillin	antibacterial drug
cefoperazone	[no description available]	medium	1	0	cephalosporin	antibacterial drug
atracurium	[no description available]	medium	1	0	diester; quaternary ammonium ion	muscle relaxant; nicotinic antagonist
moxalactam	[no description available]	medium	4	0	cephalosporin; oxacephem	antibacterial drug
endralazine	[no description available]	medium	1	0	benzamides
cefadroxil anhydrous	[no description available]	medium	5	0	cephalosporin	antibacterial drug
pefloxacin	[no description available]	medium	6	0	fluoroquinolone antibiotic; monocarboxylic acid; N-alkylpiperazine; N-arylpiperazine; quinolone antibiotic; quinolone	antibacterial drug; antiinfective agent; DNA synthesis inhibitor
cefotetan	[no description available]	medium	3	0
recainam	[no description available]	medium	5	0
flupirtine	[no description available]	medium	5	0	aminopyridine
idazoxan	[no description available]	medium	5	0	benzodioxine; imidazolines	alpha-adrenergic antagonist
pravastatin	[no description available]	medium	6	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	1	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	1	0	dioxanes
finasteride	[no description available]	medium	5	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	3	0
esmolol	[no description available]	medium	2	0	aromatic ether; ethanolamines; methyl ester; secondary alcohol; secondary amino compound
clinafloxacin	[no description available]	medium	3	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
sparfloxacin	[no description available]	medium	6	0	fluoroquinolone antibiotic; N-arylpiperazine; quinolinemonocarboxylic acid; quinolone antibiotic; quinolone
cidofovir anhydrous	[no description available]	medium	6	0	phosphonic acids; pyrimidone	anti-HIV agent; antineoplastic agent; antiviral drug; photosensitizing agent
tiagabine	[no description available]	medium	4	0	beta-amino acid; piperidinemonocarboxylic acid; tertiary amino compound; thiophenes	anticonvulsant; GABA reuptake inhibitor
topotecan	[no description available]	medium	2	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
ibutilide	[no description available]	medium	2	0	benzenes; organic amino compound
aripiprazole	[no description available]	medium	4	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	2	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	7	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
irinotecan	[no description available]	medium	3	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
ibandronic acid	[no description available]	medium	1	0
ziprasidone	[no description available]	medium	8	0	1,2-benzisothiazole; indolones; organochlorine compound; piperazines	antipsychotic agent; dopaminergic antagonist; histamine antagonist; muscarinic antagonist; psychotropic drug; serotonergic antagonist
zanamivir	[no description available]	medium	4	0	guanidines	antiviral agent; EC 3.2.1.18 (exo-alpha-sialidase) inhibitor
zolmitriptan	[no description available]	medium	4	0	oxazolidinone; tryptamines	anti-inflammatory drug; serotonergic agonist; vasoconstrictor agent
tirofiban	[no description available]	medium	2	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	6	0
cefprozil	[no description available]	medium	1	0	cephalosporin; semisynthetic derivative	antibacterial drug
iopamidol	[no description available]	medium	1	0	benzenedicarboxamide; organoiodine compound; pentol	environmental contaminant; radioopaque medium; xenobiotic
imipramine n-oxide	[no description available]	medium	1	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	6	0	piperidines
telmisartan	[no description available]	medium	11	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]	medium	1	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	5	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	6	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	2	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	3	0	carbazoles
eletriptan	[no description available]	medium	2	0	indoles; N-alkylpyrrolidine; sulfone	non-steroidal anti-inflammatory drug; serotonergic agonist; vasoconstrictor agent
rosiglitazone	[no description available]	medium	5	0	aminopyridine; thiazolidinediones	EC 6.2.1.3 (long-chain-fatty-acid--CoA ligase) inhibitor; ferroptosis inhibitor; insulin-sensitizing drug
clarithromycin	[no description available]	medium	4	0	macrolide antibiotic	antibacterial drug; environmental contaminant; protein synthesis inhibitor; xenobiotic
mci 9038	[no description available]	medium	1	0	peptide
imipenem, anhydrous	[no description available]	medium	3	0	beta-lactam antibiotic allergen; carbapenems; zwitterion	antibacterial drug
bosentan anhydrous	[no description available]	medium	5	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	2	0	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	3	0	aromatic ether; monochlorobenzenes; monofluorobenzenes; morpholines; quinazolines; secondary amino compound; tertiary amino compound	antineoplastic agent; epidermal growth factor receptor antagonist
tamsulosin	[no description available]	medium	3	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
docetaxel	[no description available]	medium	2	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	1	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	2	0	benzazepine	aquaretic; vasopressin receptor antagonist
tezosentan	[no description available]	medium	1	0
sabarubicin	[no description available]	medium	1	0
moxifloxacin	[no description available]	medium	4	0	aromatic ether; cyclopropanes; fluoroquinolone antibiotic; pyrrolidinopiperidine; quinolinemonocarboxylic acid; quinolone antibiotic; quinolone	antibacterial drug
clevidipine	[no description available]	medium	1	0	dihydropyridine
solifenacin	[no description available]	medium	3	0	isoquinolines
abanoquil	[no description available]	medium	1	0
anidulafungin	[no description available]	medium	1	0	antibiotic antifungal drug; azamacrocycle; echinocandin; heterodetic cyclic peptide; semisynthetic derivative
ropivacaine	[no description available]	medium	1	0	piperidinecarboxamide; ropivacaine	local anaesthetic
melagatran	[no description available]	medium	3	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	2	0
nsc-89199	[no description available]	medium	2	0	carbamate ester; organochlorine compound; steroid phosphate
phenethicillin	[no description available]	medium	2	0	penicillin allergen; penicillin
acivicin	[no description available]	medium	1	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	1	0	beta-lactam antibiotic allergen; cephalosporin; cephamycin; semisynthetic derivative	antibacterial drug
saquinavir	[no description available]	medium	10	0	L-asparagine derivative; quinolines	antiviral drug; HIV protease inhibitor
pancuronium	[no description available]	medium	1	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	3	0	2,6-diaminopurines	antiviral drug; drug allergen; HIV-1 reverse transcriptase inhibitor
netilmicin	[no description available]	medium	3	0
miglitol	[no description available]	medium	4	0	piperidines
linezolid	[no description available]	medium	5	0	acetamides; morpholines; organofluorine compound; oxazolidinone	antibacterial drug; protein synthesis inhibitor
darifenacin	[no description available]	medium	1	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	3	0	amino cyclitol; glycoside
tacrolimus	[no description available]	medium	5	0	macrolide lactam	bacterial metabolite; immunosuppressive agent
cerivastatin	[no description available]	medium	4	0	dihydroxy monocarboxylic acid; pyridines; statin (synthetic)
rosuvastatin	[no description available]	medium	3	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	3	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	1	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	3	0	2'-deoxyribonucleoside
sm 8668	[no description available]	medium	2	0
teniposide	[no description available]	medium	3	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	3	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	3	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	3	0	nucleoside analogue; phosphonic acids	antiviral drug; drug metabolite; HIV-1 reverse transcriptase inhibitor
dibekacin	[no description available]	medium	1	0	kanamycins	antibacterial agent; protein synthesis inhibitor
micafungin	[no description available]	medium	1	0	antibiotic antifungal drug; echinocandin	antiinfective agent
mezlocillin	[no description available]	medium	3	0	penicillin allergen; penicillin	antibacterial drug
tropisetron	[no description available]	medium	2	0	indolyl carboxylic acid
leuprolide	[no description available]	medium	1	0	oligopeptide	anti-estrogen; antineoplastic agent; gonadotropin releasing hormone agonist
fludarabine	[no description available]	medium	1	0	purine nucleoside
etomidate	[no description available]	medium	1	0	ethyl ester; imidazoles	intravenous anaesthetic; sedative
cotinine	[no description available]	medium	2	0	N-alkylpyrrolidine; pyridines; pyrrolidin-2-ones; pyrrolidine alkaloid	antidepressant; biomarker; human xenobiotic metabolite; plant metabolite
methimazole	[no description available]	medium	2	0	1,3-dihydroimidazole-2-thiones	antithyroid drug
drotaverin	[no description available]	medium	5	0	isoquinolines
cancidas	[no description available]	medium	1	0
hmr 3647	[no description available]	medium	4	0
nelarabine	[no description available]	medium	2	0	beta-D-arabinoside; monosaccharide derivative; purine nucleoside	antineoplastic agent; DNA synthesis inhibitor; prodrug
2-[(2-ethoxyphenoxy)-phenylmethyl]morpholine	[no description available]	medium	3	0	aromatic ether
dolasetron	[no description available]	medium	1	0	indolyl carboxylic acid
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
gestodene	[no description available]	medium	2	0	steroid	estrogen
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	6	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	4	0	2-nitrophenols; benzophenones; catechols	antiparkinson drug; EC 2.1.1.6 (catechol O-methyltransferase) inhibitor
quercetin	[no description available]	medium	3	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
clavulanic acid	[no description available]	medium	3	0	oxapenam	antibacterial drug; anxiolytic drug; bacterial metabolite; EC 3.5.2.6 (beta-lactamase) inhibitor
pulmicort	[no description available]	medium	4	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	6	0	dicarboxylic acid; imidazoles; thiophenes	angiotensin receptor antagonist; antihypertensive agent; environmental contaminant; xenobiotic
montelukast	[no description available]	medium	3	0	aliphatic sulfide; monocarboxylic acid; quinolines	anti-arrhythmia drug; anti-asthmatic drug; leukotriene antagonist
mivacurium	[no description available]	medium	1	0	isoquinolines
entacapone	[no description available]	medium	5	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	3	0	hydroxy seco-steroid; seco-cholestane	antiparathyroid drug
sdz psc 833	[no description available]	medium	1	0	homodetic cyclic peptide
indocyanine green	[no description available]	medium	1	0	1,1-diunsubstituted alkanesulfonate; benzoindole; cyanine dye
cyclosporine	[no description available]	medium	8	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
hydromorphone	[no description available]	medium	1	0	morphinane alkaloid; organic heteropentacyclic compound	mu-opioid receptor agonist; opioid analgesic
nalmefene	[no description available]	medium	3	0	morphinane alkaloid
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	1	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	2	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
morphine-6-glucuronide	[no description available]	medium	4	0	morphinane alkaloid
cefodizime	[no description available]	medium	2	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	5	0	cephalosporin	antibacterial drug; drug allergen
lisinopril	[no description available]	medium	8	0	dipeptide	EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor
indinavir sulfate	[no description available]	medium	6	0	dicarboxylic acid diamide; N-(2-hydroxyethyl)piperazine; piperazinecarboxamide	HIV protease inhibitor
enalaprilat anhydrous	[no description available]	medium	6	0	dicarboxylic acid; dipeptide	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor
cefepime	[no description available]	medium	3	0	cephalosporin; oxime O-ether	antibacterial drug
hr 810	[no description available]	medium	1	0	cephalosporin; cyclopentapyridine
ceftazidime	[no description available]	medium	2	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	5	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	1	0	azabicycloalkane; delta-lactam; organic heterotricyclic compound	antiemetic; serotonergic antagonist
cefatrizine	[no description available]	medium	6	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	1	0	1,3-thiazoles; beta-hydroxy ketone; epoxide; lactam; macrocycle	antineoplastic agent; microtubule-destabilising agent
verlukast	[no description available]	medium	1	0
ceftizoxime	[no description available]	medium	3	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	1	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	2	0	macrolide lactam
bms188797	[no description available]	medium	1	0
azimilide	[no description available]	medium	1	0	imidazolidine-2,4-dione
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	1	0
bisaramil	[no description available]	medium	1	0
teicoplanin	[no description available]	medium	2	0
ly-146032	[no description available]	medium	3	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	1	0	oligopeptide	antineoplastic agent; GnRH antagonist
chlortetracycline	[no description available]	medium	2	0
oxytetracycline, anhydrous	[no description available]	medium	3	0
roquinimex	[no description available]	medium	3	0	aromatic amide
mobic	[no description available]	medium	8	0	1,3-thiazoles; benzothiazine; monocarboxylic acid amide	analgesic; antirheumatic drug; cyclooxygenase 2 inhibitor; non-steroidal anti-inflammatory drug
isoxicam	[no description available]	medium	5	0	benzothiazine; isoxazoles; monocarboxylic acid amide	antirheumatic drug; non-steroidal anti-inflammatory drug
demeclocycline	[no description available]	medium	1	0
rolitetracycline	[no description available]	medium	1	0
tigecycline	[no description available]	medium	3	0
rifampin	[no description available]	medium	8	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
dacarbazine	[no description available]	medium	2	0	dacarbazine
penciclovir	[no description available]	medium	4	0	2-aminopurines; propane-1,3-diols	antiviral drug
vardenafil	[no description available]	medium	3	0	imidazotriazine; N-alkylpiperazine; N-sulfonylpiperazine	EC 3.1.4.* (phosphoric diester hydrolase) inhibitor; vasodilator agent
leucovorin	[no description available]	medium	3	0	formyltetrahydrofolic acid	Escherichia coli metabolite; mouse metabolite
tegaserod	[no description available]	medium	4	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	3	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	5	0
amoxapine	[no description available]	medium	3	0	dibenzooxazepine	adrenergic uptake inhibitor; antidepressant; dopaminergic antagonist; geroprotector; serotonin uptake inhibitor
carisoprodol	[no description available]	medium	1	0	carbamate ester	muscle relaxant
cyclobenzaprine	[no description available]	medium	2	0	carbotricyclic compound	antidepressant; muscle relaxant; tranquilizing drug
loxapine	[no description available]	medium	2	0	dibenzooxazepine	antipsychotic agent; dopaminergic antagonist
mesoridazine	[no description available]	medium	2	0	phenothiazines; sulfoxide; tertiary amino compound	dopaminergic antagonist; first generation antipsychotic
quetiapine	[no description available]	medium	2	0	dibenzothiazepine; N-alkylpiperazine; N-arylpiperazine	adrenergic antagonist; dopaminergic antagonist; histamine antagonist; second generation antipsychotic; serotonergic antagonist
pergolide	[no description available]	medium	1	0	diamine; methyl sulfide; organic heterotetracyclic compound	antiparkinson drug; dopamine agonist
ethanolamine	[no description available]	medium	1	0	ethanolamines; primary alcohol; primary amine	Escherichia coli metabolite; human metabolite; mouse metabolite
1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine	[no description available]	medium	1	0	methylpyridines; phenylpyridine; tetrahydropyridine	neurotoxin
moxisylyte	[no description available]	medium	3	0	monoterpenoid
octopamine	[no description available]	medium	2	0	phenylethanolamines; tyramines	neurotransmitter
pseudoephedrine	[no description available]	medium	2	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
triethanolamine	[no description available]	medium	1	0	amino alcohol; tertiary amino compound; triol	buffer; surfactant
n-benzyl-n,n-dimethylamine	[no description available]	medium	1	0
morpholine	[no description available]	medium	2	0	morpholines; saturated organic heteromonocyclic parent	NMR chemical shift reference compound
tyrosine methyl ester	[no description available]	medium	1	0	L-tyrosyl ester; methyl ester
strychnine	[no description available]	medium	1	0	monoterpenoid indole alkaloid; organic heteroheptacyclic compound	avicide; cholinergic antagonist; glycine receptor antagonist; neurotransmitter agent; rodenticide
homatropine	[no description available]	medium	1	0	tropane alkaloid
dan 2163	[no description available]	medium	4	0	aromatic amide; aromatic amine; benzamides; pyrrolidines; sulfone	environmental contaminant; second generation antipsychotic; xenobiotic
alanine	[no description available]	medium	1	0	alpha-amino acid; amino acid zwitterion	fundamental 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
bremazocine	[no description available]	medium	2	0
guanoxan	[no description available]	medium	5	0	benzodioxine
danazol	[no description available]	medium	3	0	17beta-hydroxy steroid; terminal acetylenic compound	anti-estrogen; estrogen antagonist; geroprotector
n-methylscopolamine	[no description available]	medium	2	0
erlotinib	[no description available]	medium	2	0	aromatic ether; quinazolines; secondary amino compound; terminal acetylenic compound	antineoplastic agent; epidermal growth factor receptor antagonist; protein kinase inhibitor
dasatinib	[no description available]	medium	5	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	2	0	organic molecular entity
ro 42-5892	[no description available]	medium	3	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	3	0
pht 427	[no description available]	medium	1	0
baclofen	[no description available]	medium	4	0	amino acid zwitterion; gamma-amino acid; monocarboxylic acid; monochlorobenzenes; primary amino compound	central nervous system depressant; GABA agonist; muscle relaxant
phenylethylmalonamide	[no description available]	medium	1	0	amine
nelfinavir	[no description available]	medium	6	0	aryl sulfide; benzamides; organic heterobicyclic compound; phenols; secondary alcohol; tertiary amino compound	antineoplastic agent; HIV protease inhibitor
oxymorphone	[no description available]	medium	2	0	morphinane alkaloid
topiramate	[no description available]	medium	5	0	cyclic ketal; ketohexose derivative; sulfamate ester	anticonvulsant; sodium channel blocker
morphine-3-glucuronide	[no description available]	medium	3	0	morphinane alkaloid
fosmidomycin	[no description available]	medium	2	0	hydroxamic acid; phosphonic acids	antimicrobial agent; bacterial metabolite; EC 1.1.1.267 (1-deoxy-D-xylulose-5-phosphate reductoisomerase) inhibitor
glycine	[no description available]	medium	2	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
niacin	[no description available]	medium	2	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
gallopamil	[no description available]	medium	2	0	benzenes; organic amino compound
gallopamil	[no description available]	medium	2	1	benzenes; organic amino compound
azosemide	[no description available]	medium	1	0	monochlorobenzenes; sulfonamide; tetrazoles; thiophenes	loop diuretic
eflornithine	[no description available]	medium	2	0	alpha-amino acid; fluoroamino acid	trypanocidal drug
disulfiram	[no description available]	medium	4	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
brl 42810	[no description available]	medium	4	0	2-aminopurines; acetate ester	antiviral drug; prodrug
felbamate	[no description available]	medium	2	0	carbamate ester	anticonvulsant; neuroprotective agent
gliclazide	[no description available]	medium	2	0	N-sulfonylurea	hypoglycemic agent; insulin secretagogue; radical scavenger
minoxidil	[no description available]	medium	4	0	dialkylarylamine; tertiary amino compound
oxatomide	[no description available]	medium	1	0	benzimidazoles; diarylmethane; N-alkylpiperazine	anti-allergic agent; anti-inflammatory agent; geroprotector; H1-receptor antagonist; serotonergic antagonist
pirbuterol	[no description available]	medium	2	0	pyridines
praziquantel	[no description available]	medium	3	0	isoquinolines
propiverine	[no description available]	medium	1	0	diarylmethane
saccharin	[no description available]	medium	2	0	1,2-benzisothiazole; N-sulfonylcarboxamide	environmental contaminant; sweetening agent; xenobiotic
sultopride	[no description available]	medium	2	0	salicylamides
trapidil	[no description available]	medium	2	0	triazolopyrimidines
vigabatrin	[no description available]	medium	2	0	gamma-amino acid	anticonvulsant; EC 2.6.1.19 (4-aminobutyrate--2-oxoglutarate transaminase) inhibitor
dextroamphetamine	[no description available]	medium	4	0	1-phenylpropan-2-amine	adrenergic agent; adrenergic uptake inhibitor; dopamine uptake inhibitor; dopaminergic agent; neurotoxin; sympathomimetic agent
bretylium tosylate	[no description available]	high	2	0	organosulfonate salt; quaternary ammonium salt	adrenergic antagonist; anti-arrhythmia drug; antihypertensive agent
cycloserine	[no description available]	medium	2	0	4-amino-1,2-oxazolidin-3-one; organonitrogen heterocyclic antibiotic; organooxygen heterocyclic antibiotic; zwitterion	antiinfective agent; antimetabolite; antitubercular agent; metabolite; NMDA receptor agonist
framycetin	[no description available]	medium	3	0	aminoglycoside	allergen; antibacterial drug; Escherichia coli metabolite
reproterol	[no description available]	medium	2	0	oxopurine
cromolyn sodium	[no description available]	medium	1	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	3	0
mifobate	[no description available]	medium	1	0	trialkyl phosphate
pafenolol	[no description available]	medium	2	0
tolmesoxide	[no description available]	medium	1	0
phenglutarimide	[no description available]	medium	1	0	piperidines
sulindac	[no description available]	medium	5	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
toremifene	[no description available]	medium	1	0	aromatic ether; organochlorine compound; tertiary amine	antineoplastic agent; bone density conservation agent; estrogen antagonist; estrogen receptor modulator
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	2	0	carbacephem; zwitterion	antibacterial drug; antimicrobial agent
oxyfedrine	[no description available]	medium	2	0	aromatic ketone
atropine sulfate	[no description available]	medium	1	0
valproate sodium	[no description available]	medium	1	0	organic sodium salt	geroprotector
mesna	[no description available]	medium	2	0	organosulfonic acid
sodium iothalamate	[no description available]	medium	1	0
ascorbic acid	[no description available]	medium	5	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	1	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
ritonavir	[no description available]	medium	5	0	1,3-thiazoles; carbamate ester; carboxamide; L-valine derivative; ureas	antiviral drug; environmental contaminant; HIV protease inhibitor; xenobiotic
amphotericin b	[no description available]	medium	2	0	antibiotic antifungal drug; macrolide antibiotic; polyene antibiotic	antiamoebic agent; antiprotozoal drug; bacterial metabolite
phthalic acid	[no description available]	medium	1	0	benzenedicarboxylic acid	human xenobiotic metabolite
azathioprine	[no description available]	medium	3	0	aryl sulfide; C-nitro compound; imidazoles; thiopurine	antimetabolite; antineoplastic agent; carcinogenic agent; DNA synthesis inhibitor; hepatotoxic agent; immunosuppressive agent; prodrug
benzothiazide	[no description available]	medium	1	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
dipyridamole	[no description available]	medium	8	0	piperidines; pyrimidopyrimidine; tertiary amino compound; tetrol	adenosine phosphodiesterase inhibitor; EC 3.5.4.4 (adenosine deaminase) inhibitor; platelet aggregation inhibitor; vasodilator agent
fenoprofen	[no description available]	medium	3	0	monocarboxylic acid	antipyretic; cyclooxygenase 1 inhibitor; cyclooxygenase 2 inhibitor; drug allergen; non-narcotic analgesic; non-steroidal anti-inflammatory drug
lomefloxacin	[no description available]	medium	2	0	fluoroquinolone antibiotic; N-arylpiperazine; quinolinemonocarboxylic acid; quinolone antibiotic; quinolone	antimicrobial agent; antitubercular agent; photosensitizing agent
meclizine	[no description available]	medium	1	0	diarylmethane
meclofenamic acid	[no description available]	medium	1	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
mefenamic acid	[no description available]	medium	4	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
miconazole	[no description available]	medium	1	0	dichlorobenzene; ether; imidazoles
nalidixic acid	[no description available]	medium	3	0	1,8-naphthyridine derivative; monocarboxylic acid; quinolone antibiotic	antibacterial drug; antimicrobial agent; DNA synthesis inhibitor
sulfacetamide	[no description available]	medium	1	0	N-sulfonylcarboxamide; substituted aniline	antibacterial drug; antiinfective agent; antimicrobial agent; EC 2.5.1.15 (dihydropteroate synthase) inhibitor
sulfamerazine	[no description available]	medium	1	0	pyrimidines; sulfonamide antibiotic; sulfonamide	antiinfective agent; drug allergen
sulfamethazine	[no description available]	medium	1	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
sulfamethizole	[no description available]	medium	1	0	sulfonamide antibiotic; sulfonamide; thiadiazoles	antiinfective agent; antimicrobial agent; drug allergen; EC 2.5.1.15 (dihydropteroate synthase) inhibitor
thiabendazole	[no description available]	medium	1	0	1,3-thiazoles; benzimidazole fungicide; benzimidazoles	antifungal agrochemical; antinematodal drug
4-iodophenol	[no description available]	medium	1	0	iodophenol
difloxacin	[no description available]	medium	1	0	fluoroquinolone antibiotic; monocarboxylic acid; monofluorobenzenes; N-alkylpiperazine; N-arylpiperazine; quinolone antibiotic; quinolone	antibacterial drug; Mycoplasma genitalium metabolite
sarafloxacin	[no description available]	medium	1	0	quinolines
orbifloxacin	[no description available]	medium	1	0	quinolines
marbofloxacin	[no description available]	medium	1	0	quinolines
sertraline	[no description available]	medium	2	0	dichlorobenzene; secondary amino compound; tetralins	antidepressant; serotonin uptake inhibitor
enrofloxacin	[no description available]	medium	1	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
1-benzylimidazole	[no description available]	medium	1	0
2-amino-5-bromobenzoic acid	[no description available]	medium	1	0
2-chloromandelic acid	[no description available]	medium	1	0
chlorprothixene	[no description available]	medium	1	0	chlorprothixene
amodiaquine hydrochloride	[no description available]	medium	1	0
guanine	[no description available]	medium	1	0	2-aminopurines; oxopurine; purine nucleobase	algal metabolite; Escherichia coli metabolite; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite
benzbromarone	[no description available]	medium	4	0	1-benzofurans; aromatic ketone	uricosuric drug
ciglitazone	[no description available]	medium	2	0	aromatic ether; thiazolidinone	antineoplastic agent; insulin-sensitizing drug
ciprofibrate	[no description available]	medium	3	0	cyclopropanes; monocarboxylic acid; organochlorine compound	antilipemic drug
clofazimine	[no description available]	medium	2	0	monochlorobenzenes; phenazines	dye; leprostatic drug; non-steroidal anti-inflammatory drug
4-chloro-N-(2,6-dimethyl-1-piperidinyl)-3-sulfamoylbenzamide	[no description available]	medium	2	0	sulfonamide
fenofibrate	[no description available]	medium	2	0	aromatic ether; chlorobenzophenone; isopropyl ester; monochlorobenzenes	antilipemic drug; environmental contaminant; geroprotector; xenobiotic
indapamide	[no description available]	medium	2	0	indoles; organochlorine compound; sulfonamide	antihypertensive agent; diuretic
iproniazid	[no description available]	medium	2	0	carbohydrazide; pyridines
nadolol	[no description available]	medium	2	0	tetralins
neostigmine	[no description available]	medium	3	0	quaternary ammonium ion	antidote to curare poisoning; EC 3.1.1.7 (acetylcholinesterase) inhibitor
pioglitazone	[no description available]	medium	2	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
rofecoxib	[no description available]	medium	2	0	butenolide; sulfone	analgesic; cyclooxygenase 2 inhibitor; non-steroidal anti-inflammatory drug
tilorone	[no description available]	medium	2	0	aromatic ether; diether; fluoren-9-ones; tertiary amino compound	anti-inflammatory agent; antineoplastic agent; antiviral agent; interferon inducer; nicotinic acetylcholine receptor agonist
troglitazone	[no description available]	medium	2	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
pirinixic acid	[no description available]	medium	2	0	aryl sulfide; organochlorine compound; pyrimidines
zonisamide	[no description available]	medium	2	0	1,2-benzoxazoles; sulfonamide	anticonvulsant; antioxidant; central nervous system drug; protective agent; T-type calcium channel blocker
reserpine	[no description available]	high	20	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
carbon tetrachloride	[no description available]	medium	2	0	chlorocarbon; chloromethanes	hepatotoxic agent; refrigerant
tubocurarine	[no description available]	medium	2	0	bisbenzylisoquinoline alkaloid	drug allergen; muscle relaxant; nicotinic antagonist
phenformin	[no description available]	medium	2	0	biguanides	antineoplastic agent; geroprotector; hypoglycemic agent
1-naphthylisothiocyanate	[no description available]	medium	2	0	isothiocyanate	insecticide
antimycin a	[no description available]	medium	3	0	benzamides; formamides; macrodiolide; phenols	antifungal agent; mitochondrial respiratory-chain inhibitor; piscicide
metocurine	[no description available]	medium	2	0	isoquinolines
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
staurosporine	[no description available]	medium	2	0	indolocarbazole alkaloid; organic heterooctacyclic compound	apoptosis inducer; bacterial metabolite; EC 2.7.11.13 (protein kinase C) inhibitor; geroprotector
amprenavir	[no description available]	medium	4	0	carbamate ester; sulfonamide; tetrahydrofuryl ester	antiviral drug; HIV protease inhibitor
lopinavir	[no description available]	medium	2	0	amphetamines; dicarboxylic acid diamide	anticoronaviral agent; antiviral drug; HIV protease inhibitor
lapatinib	[no description available]	medium	1	0	furans; organochlorine compound; organofluorine compound; quinazolines	antineoplastic agent; tyrosine kinase inhibitor
sorafenib	[no description available]	medium	1	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	2	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
erythromycin estolate	[no description available]	medium	1	0	aminoglycoside sulfate salt; erythromycin derivative	enzyme inhibitor
valinomycin	[no description available]	medium	4	0	cyclodepsipeptide; macrocycle	antimicrobial agent; antiviral agent; bacterial metabolite; potassium ionophore
ranitidine	[no description available]	medium	1	0	C-nitro compound; furans; organic sulfide; tertiary amino compound	anti-ulcer drug; drug allergen; environmental contaminant; H2-receptor antagonist; xenobiotic
l 660,711	[no description available]	medium	2	0	quinolines
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
diuron	[no description available]	medium	1	0	3-(3,4-substituted-phenyl)-1,1-dimethylurea; dichlorobenzene	environmental contaminant; mitochondrial respiratory-chain inhibitor; photosystem-II inhibitor; urea 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
benserazide	[no description available]	medium	1	0	carbohydrazide; catechols; primary alcohol; primary amino compound	antiparkinson drug; dopaminergic agent; EC 4.1.1.28 (aromatic-L-amino-acid decarboxylase) inhibitor
bromhexine	[no description available]	medium	1	0	organobromine compound; substituted aniline; tertiary amino compound	mucolytic
iotroxic acid	[no description available]	medium	1	0	organic molecular entity
isocarboxazid	[no description available]	medium	1	0	benzenes
phthalylsulfathiazole	[no description available]	medium	1	0	1,3-thiazoles; dicarboxylic acid monoamide; sulfonamide antibiotic; sulfonamide
succinylsulfathiazole	[no description available]	medium	1	0	1,3-thiazoles
edetic acid	[no description available]	medium	1	0	ethylenediamine derivative; polyamino carboxylic acid; tetracarboxylic acid	anticoagulant; antidote; chelator; copper chelator; geroprotector
dihydroergotamine	[no description available]	high	2	0	ergot alkaloid; semisynthetic derivative	dopamine agonist; non-narcotic analgesic; serotonergic agonist; sympatholytic agent; vasoconstrictor agent
benzydamine	[no description available]	medium	3	0	aromatic ether; indazoles; tertiary amino compound	analgesic; central nervous system stimulant; hallucinogen; local anaesthetic; non-steroidal anti-inflammatory drug
bromocriptine	[no description available]	medium	1	0	indole alkaloid	antidyskinesia agent; antiparkinson drug; dopamine agonist; hormone antagonist
almitrine	[no description available]	medium	1	0	piperazines; triamino-1,3,5-triazine	central nervous system stimulant
nedocromil	[no description available]	medium	1	0	dicarboxylic acid; organic heterotricyclic compound	anti-allergic agent; anti-asthmatic drug; non-steroidal anti-inflammatory drug
tolrestat	[no description available]	medium	1	0	naphthalenes	EC 1.1.1.21 (aldehyde reductase) inhibitor
arbekacin	[no description available]	medium	1	0	aminoglycoside; kanamycins	antibacterial agent; antibacterial drug; antimicrobial agent; protein synthesis inhibitor
acamprosate	[no description available]	medium	1	0	acetamides; organosulfonic acid	environmental contaminant; neurotransmitter agent; xenobiotic
moexipril	[no description available]	medium	2	0	peptide
brivudine	[no description available]	medium	1	0
amygdalin	[no description available]	medium	1	0	amygdalin	antineoplastic agent; apoptosis inducer; plant metabolite
streptozocin	[no description available]	medium	1	0
benazepril	[no description available]	medium	1	0	benzazepine; dicarboxylic acid monoester; ethyl ester; lactam	EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; prodrug
ramipril	[no description available]	medium	2	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	2	0	maleate salt	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; prodrug
trandolapril	[no description available]	high	2	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
cefpodoxime proxetil	[no description available]	medium	2	0	carboxylic acid; carboxylic ester; cephalosporin	antibacterial drug; prodrug
lucifer yellow	[no description available]	medium	1	0	organic lithium salt	fluorochrome
bl 4162a	[no description available]	medium	1	0	imidazoquinazoline	anticoagulant; antifibrinolytic drug; cardiovascular drug; platelet aggregation inhibitor
tetraethylammonium	[no description available]	medium	2	0	quaternary ammonium ion
1-methyl-4-phenylpyridinium	[no description available]	medium	1	0	pyridinium ion	apoptosis inducer; herbicide; human xenobiotic metabolite; neurotoxin
aprindine	[no description available]	medium	3	0	indanes
ebastine	[no description available]	medium	3	0	organic molecular entity
sertindole	[no description available]	medium	3	0	heteroarylpiperidine; imidazolidinone; organochlorine compound; organofluorine compound; phenylindole	alpha-adrenergic antagonist; H1-receptor antagonist; second generation antipsychotic; serotonergic antagonist
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
fexofenadine	[no description available]	medium	3	0	piperidines; tertiary amine	anti-allergic agent; H1-receptor antagonist
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
pyranoprofen	[no description available]	medium	2	0	pyridochromene
propantheline	[no description available]	medium	1	0	xanthenes
tiaprofenic acid	[no description available]	medium	2	0	aromatic ketone; monocarboxylic acid; thiophenes	drug allergen; non-steroidal anti-inflammatory drug
cn 100	[no description available]	medium	1	0	organic molecular entity
taurocholic acid	[no description available]	medium	1	0	amino sulfonic acid; bile acid taurine conjugate	human metabolite
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
aceclofenac	[no description available]	medium	2	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
fluparoxan	[no description available]	medium	1	0
indobufen	[no description available]	medium	1	0	isoindoles
arginine vasopressin	[no description available]	medium	3	0	vasopressin	cardiovascular drug; hematologic agent; mitogen
olopatadine	[no description available]	medium	1	0
(S)-warfarin	[no description available]	medium	1	0	4-hydroxy-3-(3-oxo-1-phenylbutyl)-1-benzopyran-2-one
ferulic acid	[no description available]	medium	1	0	ferulic acids	anti-inflammatory agent; antioxidant; apoptosis inhibitor; cardioprotective agent; MALDI matrix material; plant metabolite
caffeic acid	[no description available]	medium	1	0	caffeic acid	geroprotector; mouse metabolite
3-(3,4-dimethoxyphenyl)propenoic acid	[no description available]	medium	2	0	methoxycinnamic acid
chlorogenic acid	[no description available]	medium	1	0	cinnamate ester; tannin	food component; plant metabolite
glycylproline	[no description available]	medium	1	0	dipeptide zwitterion; dipeptide	metabolite
indigo carmine	[no description available]	medium	2	0
3-O-feruloyl-D-quinic acid	[no description available]	medium	1	0	enoate ester; quinic acid	plant metabolite
rhodamine 123	[no description available]	medium	1	0	organic chloride salt; xanthene dye	fluorochrome
amodiaquine	[no description available]	medium	2	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
chlorzoxazone	[no description available]	medium	2	0	1,3-benzoxazoles; heteroaryl hydroxy compound; organochlorine compound	muscle relaxant; sedative
mephenytoin	[no description available]	medium	1	0	imidazolidine-2,4-dione	anticonvulsant
ticlopidine	[no description available]	medium	2	0	monochlorobenzenes; thienopyridine	anticoagulant; fibrin modulating drug; hematologic agent; P2Y12 receptor antagonist; platelet aggregation inhibitor
olmesartan	[no description available]	medium	2	0	biphenylyltetrazole	angiotensin receptor antagonist; antihypertensive agent
troleandomycin	[no description available]	medium	1	0	acetate ester; epoxide; macrolide antibiotic; monosaccharide derivative; polyketide; semisynthetic derivative	EC 1.14.13.97 (taurochenodeoxycholate 6alpha-hydroxylase) inhibitor; xenobiotic
flunarizine	[no description available]	medium	1	0	diarylmethane
melatonin	[no description available]	medium	2	0	acetamides; tryptamines	anticonvulsant; central nervous system depressant; geroprotector; hormone; human metabolite; immunological adjuvant; mouse metabolite; radical scavenger
pyrazinamide	[no description available]	medium	1	0	monocarboxylic acid amide; N-acylammonia; pyrazines	antitubercular agent; prodrug
albendazole	[no description available]	medium	1	0	aryl sulfide; benzimidazoles; benzimidazolylcarbamate fungicide; carbamate ester	anthelminthic drug; microtubule-destabilising agent; tubulin modulator
aminoglutethimide	[no description available]	medium	1	0	dicarboximide; piperidones; substituted aniline	adrenergic agent; anticonvulsant; antineoplastic agent; EC 1.14.14.14 (aromatase) inhibitor
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	1	0	nitrile; triazoles	antineoplastic agent; EC 1.14.14.14 (aromatase) inhibitor
anthralin	[no description available]	medium	1	0	anthracenes	antipsoriatic
bicalutamide	[no description available]	medium	1	0	(trifluoromethyl)benzenes; monocarboxylic acid amide; monofluorobenzenes; nitrile; sulfone; tertiary alcohol
bisacodyl	[no description available]	medium	1	0	diarylmethane
bronopol	[no description available]	medium	1	0	nitro compound
celecoxib	[no description available]	medium	1	0	organofluorine compound; pyrazoles; sulfonamide; toluenes	cyclooxygenase 2 inhibitor; geroprotector; non-narcotic analgesic; non-steroidal anti-inflammatory drug
ciclopirox	[no description available]	medium	1	0	cyclic hydroxamic acid; hydroxypyridone antifungal drug; pyridone	antibacterial agent; antiseborrheic
cilostazol	[no description available]	medium	1	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
clioquinol	[no description available]	medium	1	0	monohydroxyquinoline; organochlorine compound; organoiodine compound	antibacterial agent; antifungal agent; antimicrobial agent; antineoplastic agent; antiprotozoal drug; chelator; copper chelator
clomiphene	[no description available]	medium	1	0	tertiary amine	estrogen antagonist; estrogen receptor modulator
donepezil	[no description available]	medium	2	0	aromatic ether; indanones; piperidines; racemate	EC 3.1.1.7 (acetylcholinesterase) inhibitor; EC 3.1.1.8 (cholinesterase) inhibitor; nootropic agent
4-biphenylylacetic acid	[no description available]	medium	1	0	biphenyls; monocarboxylic acid	non-steroidal anti-inflammatory drug
leflunomide	[no description available]	medium	1	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
lomustine	[no description available]	medium	1	0	N-nitrosoureas; organochlorine compound	alkylating agent; antineoplastic agent
nimesulide	[no description available]	medium	1	0	aromatic ether; C-nitro compound; sulfonamide	cyclooxygenase 2 inhibitor; non-steroidal anti-inflammatory drug
pemoline	[no description available]	medium	1	0	1,3-oxazoles	central nervous system stimulant
piracetam	[no description available]	medium	1	0	organonitrogen compound; organooxygen compound
piribedil	[no description available]	medium	1	0	N-arylpiperazine
ono 1078	[no description available]	medium	1	0	chromones
sulfanitran	[no description available]	medium	1	0	sulfonamide
tazarotene	[no description available]	medium	1	0	acetylenic compound; ethyl ester; pyridines; retinoid; thiochromane	keratolytic drug; prodrug; teratogenic agent
nikethamide	[no description available]	medium	2	0	pyridinecarboxamide
thenoyltrifluoroacetone	[no description available]	medium	1	0
undecylenic acid	[no description available]	medium	1	0	undecenoic acid	antifungal drug; plant metabolite
ici 204,219	[no description available]	medium	1	0	carbamate ester; indoles; N-sulfonylcarboxamide	anti-asthmatic agent; leukotriene antagonist
penicillamine	[no description available]	medium	2	0	non-proteinogenic alpha-amino acid; penicillamine	antirheumatic drug; chelator; copper chelator; drug allergen
cytarabine	[no description available]	medium	1	0	beta-D-arabinoside; monosaccharide derivative; pyrimidine nucleoside	antimetabolite; antineoplastic agent; antiviral agent; immunosuppressive agent
rotenone	[no description available]	medium	4	0	organic heteropentacyclic compound; rotenones	antineoplastic agent; metabolite; mitochondrial NADH:ubiquinone reductase inhibitor; phytogenic insecticide; piscicide; toxin
aminophylline	[no description available]	medium	2	0	mixture	bronchodilator agent; cardiotonic drug
procarbazine hydrochloride	[no description available]	medium	1	0	hydrochloride	antineoplastic agent
dimenhydrinate	[no description available]	medium	1	0	diarylmethane
megestrol acetate	[no description available]	medium	2	0	20-oxo steroid; 3-oxo-Delta(4) steroid; acetate ester; steroid ester	antineoplastic agent; appetite enhancer; contraceptive drug; progestin; synthetic oral contraceptive
hydroxychloroquine sulfate	[no description available]	medium	2	0
ethambutol hydrochloride	[no description available]	medium	1	0	hydrochloride	antitubercular agent
pregnenolone carbonitrile	[no description available]	medium	1	0	aliphatic nitrile
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
fludarabine phosphate	[no description available]	medium	1	0	nucleoside analogue; organofluorine compound; purine arabinonucleoside monophosphate	antimetabolite; antineoplastic agent; antiviral agent; DNA synthesis inhibitor; immunosuppressive agent; prodrug
benzonidazole	[no description available]	medium	1	0	C-nitro compound; imidazoles; monocarboxylic acid amide	antiprotozoal drug
oxcarbazepine	[no description available]	medium	1	0	cyclic ketone; dibenzoazepine	anticonvulsant; drug allergen
carbidopa	[no description available]	medium	1	0	catechols; hydrazines; monocarboxylic acid	antiparkinson drug; dopaminergic agent; EC 4.1.1.28 (aromatic-L-amino-acid decarboxylase) inhibitor
feprazone	[no description available]	medium	1	0	organic molecular entity
nitazoxanide	[no description available]	medium	2	0	benzamides; carboxylic ester
acarbose	[no description available]	medium	1	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	1	0	nitrate ester; pyridinecarboxamide	potassium channel opener; vasodilator agent
pergolide mesylate	[no description available]	medium	1	0	methanesulfonate salt	antiparkinson drug; dopamine agonist; geroprotector
talniflumate	[no description available]	medium	1	0	benzofurans
fenoldopam mesylate	[no description available]	medium	1	0	benzazepine
cefaclor anhydrous	[no description available]	medium	1	0	cephalosporin	antibacterial drug; drug allergen
stepronin	[no description available]	medium	1	0	N-acyl-amino acid
cabergoline	[no description available]	medium	1	0	N-acylurea	antineoplastic agent; antiparkinson drug; dopamine agonist
atomoxetine hydrochloride	[no description available]	medium	1	0	hydrochloride	adrenergic uptake inhibitor; antidepressant
quinapril	[no description available]	medium	1	0	dicarboxylic acid monoester; ethyl ester; isoquinolines; tertiary carboxamide	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; prodrug
mifepristone	[no description available]	medium	1	0	3-oxo-Delta(4) steroid; acetylenic compound; tertiary amino compound	abortifacient; contraceptive drug; hormone antagonist; synthetic oral contraceptive
salmeterol xinafoate	[no description available]	medium	3	0	naphthoic acid
imiquimod	[no description available]	medium	2	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	1	0	17-oxo steroid; 3-oxo-Delta(1),Delta(4)-steroid	antineoplastic agent; EC 1.14.14.14 (aromatase) inhibitor; environmental contaminant; xenobiotic
zileuton	[no description available]	medium	1	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
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]	medium	1	0	duloxetine hydrochloride	antidepressant
adefovir dipivoxil	[no description available]	medium	2	0	6-aminopurines; carbonate ester; ether; organic phosphonate	antiviral drug; DNA synthesis inhibitor; HIV-1 reverse transcriptase inhibitor; nephrotoxic agent; prodrug
emtricitabine	[no description available]	medium	2	0	monothioacetal; nucleoside analogue; organofluorine compound; pyrimidone	antiviral drug; HIV-1 reverse transcriptase inhibitor
paroxetine hydrochloride	[no description available]	medium	1	0	hydrochloride	antidepressant; anxiolytic drug; hepatotoxic agent; P450 inhibitor; serotonin uptake inhibitor
bupropion hydrochloride	[no description available]	medium	1	0	aromatic ketone
trazodone hydrochloride	[no description available]	medium	1	0	hydrochloride	adrenergic antagonist; antidepressant; H1-receptor antagonist; sedative; serotonin uptake inhibitor
doxazosin mesylate	[no description available]	medium	1	0	methanesulfonate salt	geroprotector
efavirenz	[no description available]	medium	2	0	acetylenic compound; benzoxazine; cyclopropanes; organochlorine compound; organofluorine compound	antiviral drug; HIV-1 reverse transcriptase inhibitor
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	2	0	organic peroxide; sesquiterpene lactone	antimalarial; plant metabolite
brinzolamide	[no description available]	medium	2	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
artemether	[no description available]	medium	1	0	artemisinin derivative; cyclic acetal; organic peroxide; semisynthetic derivative; sesquiterpenoid	antimalarial
hp 873	[no description available]	medium	1	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	1	0	carbapenems
tamiflu	[no description available]	medium	1	0	phosphate salt
bexarotene	[no description available]	medium	1	0	benzoic acids; naphthalenes; retinoid	antineoplastic agent
s20098	[no description available]	medium	1	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
ketorolac tromethamine	[no description available]	medium	1	0	organoammonium salt	analgesic; cyclooxygenase 1 inhibitor; cyclooxygenase 2 inhibitor
gliquidone	[no description available]	medium	1	0	isoquinolines
moxifloxacin hydrochloride	[no description available]	medium	1	0	hydrochloride	antibacterial drug
fulvestrant	[no description available]	medium	1	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
sr141716	[no description available]	medium	1	0	amidopiperidine; carbohydrazide; dichlorobenzene; monochlorobenzenes; pyrazoles	anti-obesity agent; appetite depressant; CB1 receptor antagonist
racecadotril	[no description available]	medium	1	0	N-acyl-amino acid
tadalafil	[no description available]	medium	1	0	benzodioxoles; pyrazinopyridoindole	EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor; vasodilator agent
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	1	0	adenosines; organofluorine compound	antimetabolite; antineoplastic agent
pramipexole	[no description available]	medium	1	0	benzothiazoles; diamine	antidyskinesia agent; antiparkinson drug; dopamine agonist; radical scavenger
valdecoxib	[no description available]	medium	1	0	isoxazoles; sulfonamide	antipyretic; antirheumatic drug; cyclooxygenase 2 inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug
desloratadine	[no description available]	medium	1	0	benzocycloheptapyridine	anti-allergic agent; cholinergic antagonist; drug metabolite; H1-receptor antagonist
olmesartan medoxomil	[no description available]	medium	1	0	biphenyls
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	1	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	1	0	secondary alpha-hydroxy ketone; tetracyclic diterpenoid	antimalarial; antineoplastic agent; photosensitizing agent
ezetimibe	[no description available]	medium	1	0	azetidines; beta-lactam; organofluorine compound	anticholesteremic drug; antilipemic drug; antimetabolite
cox 189	[no description available]	medium	1	0	amino acid; monocarboxylic acid; organochlorine compound; organofluorine compound; secondary amino compound	cyclooxygenase 2 inhibitor; non-steroidal anti-inflammatory drug
telbivudine	[no description available]	medium	2	0	pyrimidine 2'-deoxyribonucleoside	antiviral drug; EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor
ramelteon	[no description available]	medium	1	0	indanes
deferasirox	[no description available]	medium	1	0	benzoic acids; monocarboxylic acid; phenols; triazoles	iron chelator
tbc-11251	[no description available]	medium	1	0	benzodioxoles
tolvaptan	[no description available]	medium	1	0	benzazepine; benzenedicarboxamide	aquaretic; vasopressin receptor antagonist
lenalidomide	[no description available]	medium	1	0	aromatic amine; dicarboximide; isoindoles; piperidones	angiogenesis inhibitor; antineoplastic agent; immunomodulator
lacosamide	[no description available]	medium	1	0	N-acyl-amino acid
vincristine sulfate	[no description available]	medium	1	0	organic sulfate salt	antineoplastic agent; geroprotector
pentostatin	[no description available]	medium	1	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	1	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	1	0	zopiclone	central nervous system depressant; sedative
epalrestat	[no description available]	medium	1	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
maraviroc	[no description available]	medium	1	0	tropane alkaloid
toremifene citrate	[no description available]	medium	1	0	stilbenoid	anticoronaviral agent
orlistat	[no description available]	medium	2	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
azilect	[no description available]	medium	1	0
calcitriol	[no description available]	medium	1	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
vitamin d 2	[no description available]	medium	1	0	hydroxy seco-steroid; seco-ergostane; vitamin D	bone density conservation agent; nutraceutical; plant metabolite; rodenticide
oxymetholone	[no description available]	medium	1	0
brompheniramine maleate	[no description available]	medium	1	0	maleate salt	anti-allergic agent
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
tranilast	[no description available]	medium	1	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
imipenem	[no description available]	medium	1	0	carbapenems
etretinate	[no description available]	medium	1	0	enoate ester; ethyl ester; retinoid	keratolytic drug
isotretinoin	[no description available]	medium	2	0	retinoic acid	antineoplastic agent; keratolytic drug; teratogenic agent
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
natamycin	[no description available]	medium	1	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
acitretin	[no description available]	medium	1	0	acitretin; alpha,beta-unsaturated monocarboxylic acid; retinoid	keratolytic drug
levetiracetam	[no description available]	medium	1	0	pyrrolidin-2-ones	anticonvulsant; environmental contaminant; xenobiotic
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
pregabalin	[no description available]	medium	1	0	gamma-amino acid	anticonvulsant; calcium channel blocker
alvimopan anhydrous	[no description available]	medium	1	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	1	0	acetate ester; cyclic ketal; lactam; macrocycle; organic heterohexacyclic compound; rifamycins; semisynthetic derivative	antimicrobial agent; gastrointestinal drug; orphan drug
everolimus	[no description available]	medium	1	0	cyclic acetal; cyclic ketone; ether; macrolide lactam; primary alcohol; secondary alcohol	anticoronaviral agent; antineoplastic agent; geroprotector; immunosuppressive agent; mTOR inhibitor
fluphenazine	[no description available]	medium	1	0
roxithromycin	[no description available]	medium	2	0	roxithromycin	environmental contaminant; xenobiotic
cefdinir	[no description available]	medium	2	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	1	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	2	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	1	0	benzimidazoles; sulfoxide
gemifloxacin mesylate	[no description available]	medium	1	0	methanesulfonate salt	antimicrobial agent; topoisomerase IV inhibitor
rivaroxaban	[no description available]	medium	2	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
pazopanib	[no description available]	medium	1	0	aminopyrimidine; indazoles; sulfonamide	angiogenesis modulating agent; antineoplastic agent; tyrosine kinase inhibitor; vascular endothelial growth factor receptor antagonist
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	1	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
clavulanate potassium	[no description available]	medium	1	0	potassium salt	antibacterial drug; antimicrobial agent; EC 3.5.2.6 (beta-lactamase) inhibitor
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
azlocillin sodium	[no description available]	medium	1	0	organic sodium salt
minocycline hydrochloride	[no description available]	medium	1	0
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
citrovorum factor	[no description available]	medium	1	0	tetrahydrofolic acid
rifapentine	[no description available]	medium	1	0	N-alkylpiperazine; N-iminopiperazine; rifamycins	antitubercular agent; leprostatic drug
sildenafil citrate	[no description available]	medium	1	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
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
gallic acid	[no description available]	medium	1	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
histamine	[no description available]	medium	7	0	aralkylamino compound; imidazoles	human metabolite; mouse metabolite; neurotransmitter
dihydroxyphenylalanine	[no description available]	medium	1	0	hydroxyphenylalanine; non-proteinogenic alpha-amino acid; tyrosine derivative	human metabolite
4-aminobenzoic acid	[no description available]	medium	1	0	aminobenzoic acid; aromatic amino-acid zwitterion	allergen; Escherichia coli metabolite; plant metabolite
picolinic acid	[no description available]	medium	2	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
trimethylamine	[no description available]	medium	1	0	methylamines; tertiary amine	Escherichia coli metabolite; human xenobiotic metabolite
tryptophan	[no description available]	medium	1	0	alpha-amino acid; amino acid zwitterion; aminoalkylindole; aromatic amino acid; polar amino acid	Daphnia magna metabolite
carbidopa	[no description available]	medium	1	0	benzenes; monocarboxylic acid
cinoxacin	[no description available]	medium	1	0	cinnolines; oxacycle; oxo carboxylic acid	antibacterial drug; antiinfective agent
dyclonine	[no description available]	medium	1	0	aromatic ketone; piperidines	topical anaesthetic
fendiline	[no description available]	medium	1	0	diarylmethane
flufenamic acid	[no description available]	medium	1	0	aromatic amino acid; organofluorine compound	antipyretic; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug
mephentermine	[no description available]	medium	1	0	amphetamines
methoxyphenamine	[no description available]	medium	1	0	amphetamines	beta-adrenergic agonist; bronchodilator agent
3-Hydroxy-alpha-methyl-DL-tyrosine	[no description available]	medium	1	0	benzenes; monocarboxylic acid
aminosalicylic acid	[no description available]	medium	1	0	aminobenzoic acid; phenols	antitubercular agent
periciazine	[no description available]	medium	1	0	hydroxypiperidine; nitrile; phenothiazines	adrenergic antagonist; first generation antipsychotic; sedative
trimeprazine	[no description available]	medium	1	0	phenothiazines
isonicotinic acid	[no description available]	medium	1	0	pyridinemonocarboxylic acid	algal metabolite; human metabolite
aspartic acid	[no description available]	medium	1	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	1	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
phenylalanine	[no description available]	medium	1	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
tromethamine	[no description available]	medium	2	0	primary amino compound; triol	buffer
brompheniramine	[no description available]	medium	1	0	organobromine compound; pyridines	anti-allergic agent; H1-receptor antagonist
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
synephrine	[no description available]	medium	1	0	ethanolamines; phenethylamine alkaloid; phenols	alpha-adrenergic agonist; plant metabolite
deanol	[no description available]	medium	1	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	2	0	tertiary amine
meglumine	[no description available]	medium	1	0	hexosamine; secondary amino compound
chloroprocaine	[no description available]	medium	1	0	benzoate ester; monochlorobenzenes	central nervous system depressant; local anaesthetic; peripheral nervous system drug
aziridine	[no description available]	medium	1	0	azacycloalkane; aziridines; saturated organic heteromonocyclic parent	alkylating agent
dibenzepin	[no description available]	medium	1	0	dibenzodiazepine
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
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
atorvastatin	[no description available]	medium	1	0	aromatic amide; dihydroxy monocarboxylic acid; monofluorobenzenes; pyrroles; statin (synthetic)	environmental contaminant; xenobiotic
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
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
isopelletierine	[no description available]	medium	1	0	citraconoyl group
fenpropimorph	[no description available]	medium	1	0	alkylbenzene
1-(2-pyridinyl)piperazine	[no description available]	medium	1	0
l-lactic acid	[no description available]	medium	1	0	(2S)-2-hydroxy monocarboxylic acid; 2-hydroxypropanoic acid	Escherichia coli metabolite; human metabolite
ibuprofen, (r)-isomer	[no description available]	medium	1	0	ibuprofen
deramciclane	[no description available]	medium	1	0
aspartame	[no description available]	medium	1	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
norpseudoephedrine	[no description available]	medium	1	0	amphetamines; phenethylamine alkaloid	central nervous system stimulant; plant metabolite; psychotropic drug
vinpocetine	[no description available]	medium	1	0	alkaloid	geroprotector
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	1	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	1	0	morphinane alkaloid
heroin	[no description available]	medium	1	0	morphinane alkaloid	mu-opioid receptor agonist; opioid analgesic; prodrug
normorphine	[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
norcodeine	[no description available]	medium	1	0	morphinane alkaloid
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
norclozapine	[no description available]	medium	2	0	dibenzodiazepine; organochlorine compound; piperazines	delta-opioid receptor agonist; metabolite; serotonergic antagonist
1-(4-pyridyl)piperazine	[no description available]	medium	1	0
benzamidine	[no description available]	medium	1	0	benzenes; carboxamidine	serine protease inhibitor
w 54011	[no description available]	medium	1	0
pmx 53	[no description available]	medium	1	0
fk 866	[no description available]	medium	1	0	benzamides; N-acylpiperidine
olaparib	[no description available]	medium	2	0	cyclopropanes; monofluorobenzenes; N-acylpiperazine; phthalazines	antineoplastic agent; apoptosis inducer; EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor
jq1 compound	[no description available]	medium	2	0	carboxylic ester; organochlorine compound; tert-butyl ester; thienotriazolodiazepine	angiogenesis inhibitor; anti-inflammatory agent; antineoplastic agent; apoptosis inducer; bromodomain-containing protein 4 inhibitor; cardioprotective agent; ferroptosis inducer
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
thioctic acid	[no description available]	medium	1	0	dithiolanes; heterocyclic fatty acid; thia fatty acid	fundamental metabolite; geroprotector
thiamine	[no description available]	medium	1	0	primary alcohol; vitamin B1	Escherichia coli metabolite; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite
3-aminobenzamide	[no description available]	medium	1	0	benzamides; substituted aniline	EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor
pleconaril	[no description available]	medium	1	0
4-(2-aminoethyl)benzenesulfonylfluoride	[no description available]	medium	1	0
2-aminothiazole	[no description available]	medium	1	0	1,3-thiazoles; primary amino compound
camostat	[no description available]	medium	1	0	benzoate ester; carboxylic ester; diester; guanidines; tertiary carboxamide	anti-inflammatory agent; anticoronaviral agent; antifibrinolytic drug; antihypertensive agent; antineoplastic agent; antiviral agent; serine protease inhibitor
camphor, (+-)-isomer	[no description available]	medium	1	0	bornane monoterpenoid; cyclic monoterpene ketone	plant metabolite
candesartan	[no description available]	medium	1	0	benzimidazolecarboxylic acid; biphenylyltetrazole	angiotensin receptor antagonist; antihypertensive agent; environmental contaminant; xenobiotic
cetylpyridinium	[no description available]	medium	1	0	pyridinium ion
chloroxylenol	[no description available]	medium	1	0	monochlorobenzenes; phenols	antiseptic drug; disinfectant; molluscicide
danthron	[no description available]	medium	1	0	dihydroxyanthraquinone	apoptosis inducer; plant metabolite
deferiprone	[no description available]	medium	1	0	4-pyridones	iron chelator; protective agent
etidronate	[no description available]	medium	1	0	1,1-bis(phosphonic acid)	antineoplastic agent; bone density conservation agent; chelator
2-hexyloxybenzamide	[no description available]	medium	1	0	aromatic ether; benzamides	antifungal agent
gabexate	[no description available]	medium	1	0	benzoate ester
glutaral	[no description available]	medium	1	0	dialdehyde	cross-linking reagent; disinfectant; fixative
fasudil	[no description available]	medium	1	0	isoquinolines; N-sulfonyldiazepane	antihypertensive agent; calcium channel blocker; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor; geroprotector; neuroprotective agent; nootropic agent; vasodilator agent
miltefosine	[no description available]	medium	1	0	phosphocholines; phospholipid	anti-inflammatory agent; anticoronaviral agent; antifungal agent; antineoplastic agent; antiprotozoal drug; apoptosis inducer; immunomodulator; protein kinase inhibitor
hexylresorcinol	[no description available]	medium	1	0	resorcinols
beta-thujaplicin	[no description available]	medium	1	0	cyclic ketone; enol; monoterpenoid	antibacterial agent; antifungal agent; antineoplastic agent; antiplasmodial drug; plant metabolite
hycanthone	[no description available]	medium	1	0	thioxanthenes	mutagen; schistosomicide drug
kojic acid	[no description available]	medium	1	0	4-pyranones; enol; primary alcohol	Aspergillus metabolite; EC 1.10.3.1 (catechol oxidase) inhibitor; EC 1.10.3.2 (laccase) inhibitor; EC 1.13.11.24 (quercetin 2,3-dioxygenase) inhibitor; EC 1.14.18.1 (tyrosinase) inhibitor; EC 1.4.3.3 (D-amino-acid oxidase) inhibitor; NF-kappaB inhibitor; skin lightening agent
lapachol	[no description available]	medium	1	0
4-(dimethylamino)-n-(7-(hydroxyamino)-7-oxoheptyl)benzamide	[no description available]	medium	1	0	benzamides; hydroxamic acid; secondary carboxamide; tertiary amino compound	antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor
mafenide	[no description available]	medium	1	0	aromatic amine
methazolamide	[no description available]	medium	1	0	sulfonamide; thiadiazoles
methocarbamol	[no description available]	medium	1	0	aromatic ether; carbamate ester; secondary alcohol
entinostat	[no description available]	medium	1	0	benzamides; carbamate ester; primary amino compound; pyridines; substituted aniline	antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor
ethylmaleimide	[no description available]	medium	4	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
nafamostat	[no description available]	medium	1	0	benzoic acids; guanidines
osalmide	[no description available]	medium	1	0	organic molecular entity
oxethazaine	[no description available]	medium	1	0	amino acid amide
palmidrol	[no description available]	medium	1	0	endocannabinoid; N-(long-chain-acyl)ethanolamine; N-(saturated fatty acyl)ethanolamine	anti-inflammatory drug; anticonvulsant; antihypertensive agent; neuroprotective agent
perhexiline	[no description available]	medium	2	0	piperidines	cardiovascular drug
4-phenylbutyric acid	[no description available]	medium	1	0	monocarboxylic acid	antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor; prodrug
phenylmethylsulfonyl fluoride	[no description available]	medium	1	0	acyl fluoride	serine proteinase inhibitor
pj-34	[no description available]	medium	1	0	phenanthridines; secondary carboxamide; tertiary amino compound	angiogenesis inhibitor; anti-inflammatory agent; antiatherosclerotic agent; antineoplastic agent; apoptosis inducer; cardioprotective agent; EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor; neuroprotective agent
rimantadine	[no description available]	medium	1	0	alkylamine
rolipram	[no description available]	medium	1	0	pyrrolidin-2-ones	antidepressant; EC 3.1.4.* (phosphoric diester hydrolase) inhibitor
scriptaid	[no description available]	medium	1	0	isoquinolines
sebacic acid	[no description available]	medium	1	0	alpha,omega-dicarboxylic acid; dicarboxylic fatty acid	human metabolite; plant metabolite
fenofibrate	[no description available]	medium	1	0	benzochromenone; delta-lactone; naphtho-alpha-pyrone	platelet aggregation inhibitor; Sir2 inhibitor
trifluoperazine	[no description available]	medium	1	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
trigonelline	[no description available]	medium	1	0	alkaloid; iminium betaine	food component; human urinary metabolite; plant metabolite
trimethobenzamide	[no description available]	medium	1	0	benzamides; tertiary amino compound	antiemetic
tyrphostin a9	[no description available]	medium	1	0	alkylbenzene	geroprotector
vesnarinone	[no description available]	medium	1	0	organic molecular entity
idoxuridine	[no description available]	medium	1	0	organoiodine compound; pyrimidine 2'-deoxyribonucleoside	antiviral drug; DNA synthesis inhibitor
lysine	[no description available]	medium	1	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
phenylethyl alcohol	[no description available]	medium	1	0	benzenes; primary alcohol	Aspergillus metabolite; fragrance; plant growth retardant; plant metabolite; Saccharomyces cerevisiae metabolite
zoxazolamine	[no description available]	medium	1	0	benzoxazole
cycloheximide	[no description available]	high	7	0	antibiotic fungicide; cyclic ketone; dicarboximide; piperidine antibiotic; piperidones; secondary alcohol	anticoronaviral agent; bacterial metabolite; ferroptosis inhibitor; neuroprotective agent; protein synthesis inhibitor
ficusin	[no description available]	medium	1	0	psoralens	plant metabolite
tubercidin	[no description available]	medium	1	0	antibiotic antifungal agent; N-glycosylpyrrolopyrimidine; ribonucleoside	antimetabolite; antineoplastic agent; bacterial metabolite
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
9,10-anthraquinone	[no description available]	medium	1	0	anthraquinone
salicylanilide	[no description available]	medium	1	0	benzanilide fungicide; salicylamides; salicylanilides
gramine	[no description available]	medium	1	0	aminoalkylindole; indole alkaloid; tertiary amino compound	antibacterial agent; antiviral agent; plant metabolite; serotonergic antagonist
aminacrine	[no description available]	medium	1	0	aminoacridines; primary amino compound	acid-base indicator; antiinfective agent; antiseptic drug; fluorescent dye; MALDI matrix material; mutagen
methyl gallate	[no description available]	medium	1	0	gallate ester	anti-inflammatory agent; antioxidant; plant metabolite
monobenzone	[no description available]	medium	1	0	benzyl ether	allergen; dermatologic drug; melanin synthesis inhibitor
ditiocarb	[no description available]	medium	1	0	dithiocarbamic acids	chelator; copper chelator
catechin	[no description available]	medium	1	0	catechin	antioxidant; plant metabolite
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
cepharanthine	[no description available]	medium	1	0	bisbenzylisoquinoline alkaloid; isoquinolines
aloe emodin	[no description available]	medium	1	0	aromatic primary alcohol; dihydroxyanthraquinone	antineoplastic agent; plant metabolite
chrysophanic acid	[no description available]	medium	1	0	dihydroxyanthraquinone	anti-inflammatory agent; antiviral agent; plant metabolite
osthol	[no description available]	medium	1	0	botanical anti-fungal agent; coumarins	metabolite
flavanone	[no description available]	medium	1	0	flavanones
phloretic acid	[no description available]	medium	1	0	hydroxy monocarboxylic acid	plant metabolite
oleanolic acid	[no description available]	medium	1	0	hydroxy monocarboxylic acid; pentacyclic triterpenoid	plant metabolite
angelicin	[no description available]	medium	1	0	furanocoumarin
diperodon	[no description available]	medium	1	0	carbamate ester
metformin hydrochloride	[no description available]	medium	1	0	hydrochloride	environmental contaminant; hypoglycemic agent; xenobiotic
5,5'-dimethyl-2,2'-bipyridyl	[no description available]	medium	1	0	bipyridines
dichlorobenzyl alcohol	[no description available]	medium	1	0	benzyl alcohols; dichlorobenzene	antiseptic drug
dideoxyadenosine	[no description available]	medium	1	0	adenosines; purine 2',3'-dideoxyribonucleoside	EC 3.5.4.4 (adenosine deaminase) inhibitor; EC 4.6.1.1 (adenylate cyclase) inhibitor
vidarabine	[no description available]	medium	1	0	beta-D-arabinoside; purine nucleoside	antineoplastic agent; bacterial metabolite; nucleoside antibiotic
3-deazaadenosine	[no description available]	medium	1	0
ancitabine	[no description available]	medium	1	0	diol; organic heterotricyclic compound	antimetabolite; antineoplastic agent; prodrug
chloropyramine	[no description available]	medium	1	0	aminopyridine
levamisole	[no description available]	medium	1	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
n'-nitrosonornicotine	[no description available]	medium	1	0	pyridines; pyrrolidines
pyridoxal phosphate	[no description available]	medium	1	0	pyridinecarbaldehyde
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
fiacitabine	[no description available]	medium	1	0
ranolazine	[no description available]	medium	1	0	aromatic amide; monocarboxylic acid amide; monomethoxybenzene; N-alkylpiperazine; secondary alcohol
brequinar	[no description available]	medium	1	0	biphenyls; monocarboxylic acid; monofluorobenzenes; quinolinemonocarboxylic acid	anticoronaviral agent; antimetabolite; antineoplastic agent; antiviral agent; EC 1.3.5.2 [dihydroorotate dehydrogenase (quinone)] inhibitor; immunosuppressive agent; pyrimidine synthesis inhibitor
celgosivir	[no description available]	medium	1	0
octyl gallate	[no description available]	medium	1	0	gallate ester	food antioxidant; hypoglycemic agent; plant metabolite
betulinic acid	[no description available]	medium	1	0	hydroxy monocarboxylic acid; pentacyclic triterpenoid	anti-HIV agent; anti-inflammatory agent; antimalarial; antineoplastic agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; plant metabolite
arctigenin	[no description available]	medium	1	0	lignan
baicalin	[no description available]	medium	1	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
oseltamivir	[no description available]	medium	1	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
epigallocatechin gallate	[no description available]	medium	1	0	flavans; gallate ester; polyphenol	antineoplastic agent; antioxidant; apoptosis inducer; geroprotector; Hsp90 inhibitor; neuroprotective agent; plant metabolite
1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose	[no description available]	medium	1	0	gallate ester; galloyl beta-D-glucose	anti-inflammatory agent; antineoplastic agent; geroprotector; hepatoprotective agent; plant metabolite; radiation protective agent; radical scavenger
cephalotaxine	[no description available]	medium	1	0	benzazepine alkaloid fundamental parent; benzazepine alkaloid; cyclic acetal; enol ether; organic heteropentacyclic compound; secondary alcohol; tertiary amino compound
desipramine hydrochloride	[no description available]	medium	1	0	hydrochloride	drug allergen
mefloquine hydrochloride	[no description available]	medium	1	0	hydrochloride
aloxistatin	[no description available]	medium	1	0	epoxide; ethyl ester; L-leucine derivative; monocarboxylic acid amide	anticoronaviral agent; cathepsin B inhibitor
propazole	[no description available]	medium	1	0	benzimidazoles
prulifloxacin	[no description available]	medium	1	0	fluoroquinolone antibiotic; quinolone antibiotic
bergenin	[no description available]	medium	1	0	trihydroxybenzoic acid	metabolite
dipropylacetamide	[no description available]	medium	1	0	fatty amide	geroprotector; metabolite; teratogenic agent
oxprenolol hydrochloride	[no description available]	medium	1	0
opipramol hydrochloride	[no description available]	medium	1	0
moroxydine	[no description available]	medium	1	0	biguanides
thioxolone	[no description available]	medium	1	0	benzoxathiole	antiseborrheic
honokiol	[no description available]	medium	1	0	biphenyls
nobiletin	[no description available]	medium	1	0	methoxyflavone	antineoplastic agent; plant metabolite
lycorine	[no description available]	medium	1	0	indolizidine alkaloid	anticoronaviral agent; antimalarial; plant metabolite; protein synthesis inhibitor
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
tetrandrine	[no description available]	medium	1	0	bisbenzylisoquinoline alkaloid; isoquinolines
calpeptin	[no description available]	medium	1	0	amino acid amide
fangchinoline	[no description available]	medium	1	0	aromatic ether; bisbenzylisoquinoline alkaloid; macrocycle	anti-HIV-1 agent; anti-inflammatory agent; antineoplastic agent; antioxidant; neuroprotective agent; plant metabolite
maslinic acid	[no description available]	medium	1	0	dihydroxy monocarboxylic acid; pentacyclic triterpenoid	anti-inflammatory agent; antineoplastic agent; antioxidant; plant metabolite
loganin	[no description available]	medium	1	0	beta-D-glucoside; cyclopentapyran; enoate ester; iridoid monoterpenoid; methyl ester; monosaccharide derivative; secondary alcohol	anti-inflammatory agent; EC 3.1.1.7 (acetylcholinesterase) inhibitor; EC 3.2.1.20 (alpha-glucosidase) inhibitor; EC 3.4.23.46 (memapsin 2) inhibitor; neuroprotective agent; plant metabolite
aucubin	[no description available]	medium	1	0	organic molecular entity	metabolite
catalpol	[no description available]	medium	1	0	organic molecular entity	metabolite
lekoptin	[no description available]	medium	1	0	2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile
n-methyladenosine	[no description available]	medium	1	0	methyladenosine
sivelestat	[no description available]	medium	1	0	N-acylglycine; pivalate ester
pyronaridine	[no description available]	medium	1	0	aminoquinoline
geniposide	[no description available]	medium	1	0	terpene glycoside
daidzin	[no description available]	medium	1	0	7-hydroxyisoflavones 7-O-beta-D-glucoside; hydroxyisoflavone; monosaccharide derivative	plant metabolite
sophocarpine	[no description available]	medium	1	0
marimastat	[no description available]	medium	1	0	hydroxamic acid; secondary carboxamide	antineoplastic agent; matrix metalloproteinase inhibitor
elacridar	[no description available]	medium	1	0
celastrol	[no description available]	medium	1	0	monocarboxylic acid; pentacyclic triterpenoid	anti-inflammatory drug; antineoplastic agent; antioxidant; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; Hsp90 inhibitor; metabolite
n-(n-(3-carboxyoxirane-2-carbonyl)leucyl)isoamylamine	[no description available]	medium	1	0	leucine derivative
vadimezan	[no description available]	medium	1	0	monocarboxylic acid; xanthones	antineoplastic agent
e 64	[no description available]	medium	1	0	dicarboxylic acid monoamide; epoxy monocarboxylic acid; guanidines; L-leucine derivative; zwitterion	antimalarial; antiparasitic agent; protease inhibitor
umifenovir	[no description available]	medium	1	0	indolyl carboxylic acid
safinamide	[no description available]	medium	1	0	amino acid amide
ilomastat	[no description available]	medium	1	0	hydroxamic acid; L-tryptophan derivative; N-acyl-amino acid	anti-inflammatory agent; antibacterial agent; antineoplastic agent; EC 3.4.24.24 (gelatinase A) inhibitor; neuroprotective agent
atazanavir	[no description available]	medium	1	0	carbohydrazide	antiviral drug; HIV protease inhibitor
vx 497	[no description available]	medium	1	0
bcx 1812	[no description available]	medium	1	0	3-hydroxy monocarboxylic acid; acetamides; cyclopentanols; guanidines	antiviral drug; EC 3.2.1.18 (exo-alpha-sialidase) inhibitor
celastrol methyl ester	[no description available]	medium	1	0	carboxylic ester
resiquimod	[no description available]	medium	1	0	imidazoquinoline
tanshinone ii a	[no description available]	medium	1	0	abietane diterpenoid
anacardic acid	[no description available]	medium	1	0	hydroxy monocarboxylic acid; hydroxybenzoic acid	anti-inflammatory agent; antibacterial agent; anticoronaviral agent; apoptosis inducer; EC 2.3.1.48 (histone acetyltransferase) inhibitor; EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor; neuroprotective agent; plant metabolite
migalastat	[no description available]	medium	1	0	piperidines
limonin	[no description available]	medium	1	0	epoxide; furans; hexacyclic triterpenoid; lactone; limonoid; organic heterohexacyclic compound	inhibitor; metabolite; volatile oil component
scutellarin	[no description available]	medium	1	0	glucosiduronic acid; glycosyloxyflavone; monosaccharide derivative; trihydroxyflavone	antineoplastic agent; proteasome inhibitor
etravirine	[no description available]	medium	1	0	aminopyrimidine; aromatic ether; dinitrile; organobromine compound	antiviral agent; HIV-1 reverse transcriptase inhibitor
chelidonine	[no description available]	medium	1	0	alkaloid antibiotic; alkaloid fundamental parent; benzophenanthridine alkaloid
4-n-butylresorcinol	[no description available]	medium	1	0	resorcinols
darunavir	[no description available]	medium	1	0	carbamate ester; furofuran; sulfonamide	antiviral drug; HIV protease inhibitor
dapivirine	[no description available]	medium	1	0
nsc 74859	[no description available]	medium	1	0	amidobenzoic acid; monohydroxybenzoic acid; tosylate ester	STAT3 inhibitor
berbamine	[no description available]	medium	1	0	bisbenzylisoquinoline alkaloid; isoquinolines
u-104	[no description available]	medium	1	0
7-hydroxy-5-methyl-2-(2-oxopropyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-1-benzopyran-4-one	[no description available]	medium	1	0	glycoside
tizoxanide	[no description available]	medium	1	0	salicylamides
arbutin	[no description available]	medium	1	0	beta-D-glucoside; monosaccharide derivative	Escherichia coli metabolite; plant metabolite
conessine	[no description available]	medium	1	0	steroid alkaloid; tertiary amino compound	antibacterial agent; antimalarial; H3-receptor antagonist; plant metabolite
cephaelin	[no description available]	medium	1	0	pyridoisoquinoline
(-)-usnic acid	[no description available]	medium	1	0	usnic acid	EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor
acetylleucyl-leucyl-norleucinal	[no description available]	medium	1	0	aldehyde; tripeptide	cysteine protease inhibitor
resveratrol	[no description available]	medium	1	0	resveratrol	antioxidant; phytoalexin; plant metabolite; quorum sensing inhibitor; radical scavenger
lycopene	[no description available]	medium	1	0	acyclic carotene	antioxidant; plant metabolite
roflumilast	[no description available]	medium	1	0	aromatic ether; benzamides; chloropyridine; cyclopropanes; organofluorine compound	anti-asthmatic drug; phosphodiesterase IV inhibitor
L-cycloserine	[no description available]	medium	1	0	4-amino-1,2-oxazolidin-3-one	anti-HIV agent; anticonvulsant; EC 2.3.1.50 (serine C-palmitoyltransferase) inhibitor
h 89	[no description available]	medium	3	0	N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide
bevirimat	[no description available]	medium	1	0	dicarboxylic acid monoester; monocarboxylic acid; pentacyclic triterpenoid	HIV-1 maturation inhibitor; metabolite
benzyloxycarbonylleucyl-leucyl-leucine aldehyde	[no description available]	medium	1	0	amino aldehyde; carbamate ester; tripeptide	proteasome inhibitor
gw 257406x	[no description available]	medium	1	0
shikonin	[no description available]	medium	1	0	hydroxy-1,4-naphthoquinone
4,4-difluoro-N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-1-cyclohexanecarboxamide	[no description available]	medium	1	0	tropane alkaloid
cmx 001	[no description available]	medium	1	0
amd 8664	[no description available]	medium	1	0
bay 41-4109	[no description available]	medium	1	0
bay 57-1293	[no description available]	medium	1	0
2'-c-methylcytidine	[no description available]	medium	1	0
isoxanthohumol	[no description available]	medium	1	0	flavanones
4-(4-chloro-2-methylphenoxy)-n-hydroxybutanamide	[no description available]	medium	1	0	aromatic ether
mecarbinate	[no description available]	medium	1	0
acetyl-aspartyl-glutamyl-valyl-aspartal	[no description available]	medium	1	0	tetrapeptide	protease inhibitor
octotropine methylbromide	[no description available]	medium	1	0
jrf 12	[no description available]	medium	1	0
3,4'-dihydroxyflavone	[no description available]	medium	1	0
isoferulic acid	[no description available]	medium	1	0	ferulic acids	antioxidant; biomarker; metabolite
cyclouridine	[no description available]	medium	1	0
curcumin	[no description available]	medium	1	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
zucapsaicin	[no description available]	medium	1	0	methoxybenzenes; phenols
nbd 556	[no description available]	medium	1	0
thioguanine anhydrous	[no description available]	medium	1	0	2-aminopurines	anticoronaviral agent; antimetabolite; antineoplastic agent
4,5,6,7-tetrachloroindan-1,3-dione	[no description available]	medium	1	0
srpin340	[no description available]	medium	1	0
pr-619	[no description available]	medium	1	0
p5091	[no description available]	medium	1	0
trovirdine	[no description available]	medium	1	0
fti 277	[no description available]	medium	1	0
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
vicriviroc	[no description available]	medium	1	0	(trifluoromethyl)benzenes
telaprevir	[no description available]	medium	1	0	cyclopentapyrrole; cyclopropanes; oligopeptide; pyrazines	antiviral drug; hepatitis C protease inhibitor; peptidomimetic
yya-021	[no description available]	medium	1	0
sb 415286	[no description available]	medium	1	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
tak-220	[no description available]	medium	1	0
jtk-303	[no description available]	medium	1	0	aromatic ether; monochlorobenzenes; organofluorine compound; quinolinemonocarboxylic acid; quinolone	HIV-1 integrase inhibitor
nbd 557	[no description available]	medium	1	0
5'-o-caffeoylquinic acid	[no description available]	medium	1	0	cinnamate ester; cyclitol carboxylic acid	plant metabolite
luteolin-7-glucoside	[no description available]	medium	1	0	beta-D-glucoside; glycosyloxyflavone; monosaccharide derivative; trihydroxyflavone	antioxidant; plant metabolite
cyclosporine	[no description available]	medium	1	0
harmine	[no description available]	medium	1	0	harmala alkaloid	anti-HIV agent; EC 1.4.3.4 (monoamine oxidase) inhibitor; metabolite
amentoflavone	[no description available]	medium	1	0	biflavonoid; hydroxyflavone; ring assembly	angiogenesis inhibitor; antiviral agent; cathepsin B inhibitor; P450 inhibitor; 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
genkwanin	[no description available]	medium	1	0	dihydroxyflavone; monomethoxyflavone	metabolite
hyperoside	[no description available]	medium	1	0	beta-D-galactoside; monosaccharide derivative; quercetin O-glycoside; tetrahydroxyflavone	hepatoprotective agent; plant metabolite
mangostin	[no description available]	medium	1	0	aromatic ether; phenols; xanthones	antimicrobial agent; antineoplastic agent; antioxidant; plant metabolite
3-methylquercetin	[no description available]	medium	1	0	7-hydroxyflavonol; monomethoxyflavone; tetrahydroxyflavone	anticoagulant; EC 1.14.18.1 (tyrosinase) inhibitor; metabolite
kaempferide	[no description available]	medium	1	0	7-hydroxyflavonol; monomethoxyflavone; trihydroxyflavone	antihypertensive agent; metabolite
orientin	[no description available]	medium	1	0	3'-hydroxyflavonoid; C-glycosyl compound; tetrahydroxyflavone	antioxidant; metabolite
scutellarein	[no description available]	medium	1	0	tetrahydroxyflavone	metabolite
trans-2,3',4,5'-tetrahydroxystilbene	[no description available]	medium	1	0	stilbenoid
polydatin	[no description available]	medium	1	0	beta-D-glucoside; monosaccharide derivative; polyphenol; stilbenoid	anti-arrhythmia drug; antioxidant; geroprotector; hepatoprotective agent; metabolite; nephroprotective agent; potassium channel modulator
chicoric acid	[no description available]	medium	1	0	organooxygen compound	geroprotector; HIV-1 integrase inhibitor
acteoside	[no description available]	medium	1	0	catechols; cinnamate ester; disaccharide derivative; glycoside; polyphenol	anti-inflammatory agent; antibacterial agent; antileishmanial agent; neuroprotective agent; plant metabolite
dorzolamide	[no description available]	medium	1	0	sulfonamide; thiophenes	antiglaucoma drug; antihypertensive agent; EC 4.2.1.1 (carbonic anhydrase) inhibitor
benzyloxycarbonyl-phe-ala-fluormethylketone	[no description available]	medium	1	0
n-(n-(3,5-difluorophenacetyl)alanyl)phenylglycine tert-butyl ester	[no description available]	medium	1	0	carboxylic ester; difluorobenzene; dipeptide; tert-butyl ester	EC 3.4.23.46 (memapsin 2) inhibitor
casticin	[no description available]	medium	1	0	dihydroxyflavone; tetramethoxyflavone	apoptosis inducer; plant metabolite
5,7-dihydroxy-6-methoxy-2-phenylchromen-4-one	[no description available]	medium	1	0	dihydroxyflavone; monomethoxyflavone	antineoplastic agent; EC 1.14.13.39 (nitric oxide synthase) inhibitor
(E)-2,3,5,4'-tetrahydroxystilbene-2-O-beta-D-glucoside	[no description available]	medium	1	0	beta-D-glucoside; resorcinols; stilbenoid	anti-inflammatory agent; antioxidant; apoptosis inhibitor; cardioprotective agent; cyclooxygenase 2 inhibitor; platelet aggregation inhibitor
tyrphostin ag 555	[no description available]	medium	1	0
pd 151746	[no description available]	medium	1	0
verteporfin	[no description available]	medium	1	0
batimastat	[no description available]	medium	1	0	hydroxamic acid; L-phenylalanine derivative; organic sulfide; secondary carboxamide; thiophenes; triamide	angiogenesis inhibitor; antineoplastic agent; matrix metalloproteinase inhibitor
solanesol	[no description available]	medium	1	0	nonaprenol; primary alcohol	plant metabolite
pepstatin	[no description available]	medium	1	0	pentapeptide; secondary carboxamide	bacterial metabolite; EC 3.4.23.* (aspartic endopeptidase) inhibitor
l 685458	[no description available]	medium	1	0	carbamate ester; monocarboxylic acid amide; peptide; secondary alcohol	EC 3.4.23.46 (memapsin 2) inhibitor; peptidomimetic
bms 806	[no description available]	medium	1	0
benzyloxycarbonylvalyl-alanyl-aspartyl fluoromethyl ketone	[no description available]	medium	1	0
tulobuterol hydrochloride	[no description available]	medium	1	0	organic molecular entity
salubrinal	[no description available]	medium	1	0	aminal; organochlorine compound; quinolines; secondary carboxamide; thioureas
germacrone	[no description available]	medium	1	0	germacrane sesquiterpenoid; olefinic compound	androgen antagonist; anti-inflammatory agent; antifeedant; antifungal agent; antimicrobial agent; antineoplastic agent; antioxidant; antitussive; antiviral agent; apoptosis inducer; autophagy inducer; hepatoprotective agent; insecticide; neuroprotective agent; plant metabolite; volatile oil component
(2e,4e,6e,10e)-3,7,11,15-tetramethyl-2,4,6,10,14-hexadecapentaenoic acid	[no description available]	medium	1	0
lithospermic acid	[no description available]	medium	1	0
laq824	[no description available]	medium	1	0
ekb 569	[no description available]	medium	1	0	aminoquinoline; monocarboxylic acid amide; monochlorobenzenes; nitrile	protein kinase inhibitor
rilpivirine	[no description available]	medium	1	0	aminopyrimidine; nitrile	EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor; HIV-1 reverse transcriptase inhibitor
(1Ar,7aS,10aS,10bS)-1a,5-dimethyl-8-methylidene-2,3,6,7,7a,8,10a,10b-octahydrooxireno[9,10]cyclodeca[1,2-b]furan-9(1aH)-one	[no description available]	medium	1	0	germacranolide
4,5-di-O-caffeoylquinic acid	[no description available]	medium	1	0	quinic acid
(3S,6S,9S,12R)-3-[(2S)-Butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone	[no description available]	medium	1	0	oligopeptide
belinostat	[no description available]	medium	1	0	hydroxamic acid; olefinic compound; sulfonamide	antineoplastic agent; EC 3.5.1.98 (histone deacetylase) inhibitor
hdac-42	[no description available]	medium	1	0	amidobenzoic acid
chlorhexidine	[no description available]	medium	1	0	biguanides; monochlorobenzenes	antibacterial agent; antiinfective agent
gs-7340	[no description available]	medium	1	0	6-aminopurines; ether; isopropyl ester; L-alanine derivative; phosphoramidate ester	antiviral drug; HIV-1 reverse transcriptase inhibitor; prodrug
iniparib	[no description available]	medium	1	0	carbonyl compound; organohalogen compound
n-(2-amino-5-fluorobenzyl)-4-(n-(pyridine-3-acrylyl)aminomethyl)benzamide	[no description available]	medium	1	0
pri-2205	[no description available]	medium	1	0
mk 0752	[no description available]	medium	1	0
givinostat	[no description available]	medium	1	0	carbamate ester
pd 144418	[no description available]	medium	1	0
bicyclol	[no description available]	medium	1	0
midostaurin	[no description available]	medium	1	0	benzamides; gamma-lactam; indolocarbazole; organic heterooctacyclic compound	antineoplastic agent; EC 2.7.11.13 (protein kinase C) inhibitor
ly 450139	[no description available]	medium	1	0	peptide
mocetinostat	[no description available]	high	2	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
sb 3ct compound	[no description available]	medium	1	0	aromatic ether
ginsenoside rb1	[no description available]	medium	1	0	ginsenoside; glycoside; tetracyclic triterpenoid	anti-inflammatory drug; anti-obesity agent; apoptosis inhibitor; neuroprotective agent; plant metabolite; radical scavenger
rucaparib	[no description available]	medium	1	0	azepinoindole; caprolactams; organofluorine compound; secondary amino compound	antineoplastic agent; EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor
6h-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetamide, 4-(4-chlorophenyl)-n-(4-hydroxyphenyl)-2,3,9-trimethyl-, (6s)-	[no description available]	medium	1	0	organonitrogen heterocyclic compound; organosulfur heterocyclic compound
cetilistat	[no description available]	medium	1	0	benzoxazine
ym 201636	[no description available]	medium	1	0	aromatic amide
linagliptin	[no description available]	medium	1	0	aminopiperidine; quinazolines	EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor; hypoglycemic agent
azd 6244	[no description available]	medium	1	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
odanacatib	[no description available]	medium	1	0
apilimod	[no description available]	medium	1	0
apixaban	[no description available]	medium	1	0	aromatic ether; lactam; piperidones; pyrazolopyridine	anticoagulant; EC 3.4.21.6 (coagulation factor Xa) inhibitor
betrixaban	[no description available]	medium	1	0	benzamides; guanidines; monochloropyridine; monomethoxybenzene; secondary carboxamide	anticoagulant; EC 3.4.21.6 (coagulation factor Xa) inhibitor
edoxaban	[no description available]	medium	1	0	chloropyridine; monocarboxylic acid amide; tertiary amino compound; thiazolopyridine	anticoagulant; EC 3.4.21.6 (coagulation factor Xa) inhibitor; platelet aggregation inhibitor
saracatinib	[no description available]	medium	1	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
n-(3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl)-3-(2-((((1,1-dimethylethyl)amino)carbonyl)amino)-3,3-dimethyl-1-oxobutyl)-6,6-dimethyl-3-azabicyclo(3.1.0)hexan-2-carboxamide	[no description available]	medium	1	0	tripeptide; ureas	antiviral drug; hepatitis C protease inhibitor; peptidomimetic
ly 411575	[no description available]	medium	1	0	dibenzoazepine; difluorobenzene; lactam; secondary alcohol	EC 3.4.23.46 (memapsin 2) inhibitor
galidesivir	[no description available]	medium	1	0
PB28	[no description available]	medium	1	0	aromatic ether; piperazines; tetralins	anticoronaviral agent; antineoplastic agent; apoptosis inducer; sigma-2 receptor agonist
degrasyn	[no description available]	medium	1	0
epoxomicin	[no description available]	medium	1	0	morpholines; tripeptide	proteasome inhibitor
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
pha 680632	[no description available]	medium	1	0
tmc 353121	[no description available]	medium	1	0
amd 070	[no description available]	medium	1	0	aminoquinoline
danoprevir	[no description available]	medium	1	0
bms-626529	[no description available]	medium	1	0
bms-663068	[no description available]	medium	1	0
amenamevir	[no description available]	medium	1	0
vx 765	[no description available]	medium	1	0	dipeptide
Dihydrotanshinone I	[no description available]	medium	1	0	abietane diterpenoid	anticoronaviral agent
alogliptin	[no description available]	medium	1	0	nitrile; piperidines; primary amino compound; pyrimidines	EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor; hypoglycemic agent
fr 180204	[no description available]	medium	1	0	pyrazoles; ring assembly
quisinostat	[no description available]	medium	1	0	indoles
carfilzomib	[no description available]	medium	1	0	epoxide; morpholines; tetrapeptide	antineoplastic agent; proteasome inhibitor
hcv 796	[no description available]	medium	1	0
resminostat	[no description available]	medium	1	0
zk 756326	[no description available]	medium	1	0	aromatic ether
balapiravir	[no description available]	medium	1	0
trametinib	[no description available]	medium	1	0	acetamides; aromatic amine; cyclopropanes; organofluorine compound; organoiodine compound; pyridopyrimidine; ring assembly	anticoronaviral agent; antineoplastic agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor; geroprotector
deoxyarbutin	[no description available]	medium	1	0
abexinostat	[no description available]	medium	1	0	benzofurans
silvestrol	[no description available]	medium	1	0	dioxanes; ether; methyl ester; organic heterotricyclic compound	antineoplastic agent; metabolite
narlaprevir	[no description available]	medium	1	0	azabicyclohexane; cyclopropanes; pyrrolidinecarboxamide; secondary carboxamide; sulfone; tertiary carboxamide; ureas	anticoronaviral agent; antiviral drug; EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor; hepatitis C protease inhibitor
teneligliptin	[no description available]	medium	1	0	amino acid amide
dextrothyroxine	[no description available]	medium	1	0
veliparib	[no description available]	medium	1	0	benzimidazoles	EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor
pf 03491390	[no description available]	medium	1	0
alloin	[no description available]	medium	1	0	anthracenes; C-glycosyl compound; cyclic ketone; phenols	laxative; metabolite
mdv 3100	[no description available]	medium	1	0	(trifluoromethyl)benzenes; benzamides; imidazolidinone; monofluorobenzenes; nitrile; thiocarbonyl compound	androgen antagonist; antineoplastic agent
bms-650032	[no description available]	medium	1	0	oligopeptide
rg 7128	[no description available]	medium	1	0
oritavancin	[no description available]	medium	1	0	disaccharide derivative; glycopeptide; semisynthetic derivative	antibacterial drug; antimicrobial agent
pevonedistat	[no description available]	medium	1	0	cyclopentanols; indanes; pyrrolopyrimidine; secondary amino compound; sulfamidate	antineoplastic agent; apoptosis inducer
uk 453,061	[no description available]	medium	1	0	aromatic ether
N-(2-aminophenyl)-2-pyrazinecarboxamide	[no description available]	medium	1	0	aromatic amide
tegobuvir	[no description available]	medium	1	0
pf-429242	[no description available]	medium	1	0
cx 4945	[no description available]	medium	1	0
pci 34051	[no description available]	medium	1	0	indolecarboxamide
lomibuvir	[no description available]	medium	1	0	thiophenecarboxylic acid
delanzomib	[no description available]	medium	1	0	C-terminal boronic acid peptide; phenylpyridine; secondary alcohol; threonine derivative	antineoplastic agent; apoptosis inducer; proteasome inhibitor
pitavastatin(1-)	[no description available]	medium	1	0	hydroxy monocarboxylic acid anion
GRL-0617	[no description available]	medium	1	0	benzamides; naphthalenes; secondary carboxamide; substituted aniline	anticoronaviral agent; protease inhibitor
N-[4-[3-[[[7-(hydroxyamino)-7-oxoheptyl]amino]-oxomethyl]-5-isoxazolyl]phenyl]carbamic acid tert-butyl ester	[no description available]	medium	1	0	carbamate ester
niraparib	[no description available]	medium	1	0	2-[4-(piperidin-3-yl)phenyl]-2H-indazole-7-carboxamide	antineoplastic agent; apoptosis inducer; EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor; radiosensitizing agent
jzl 184	[no description available]	medium	1	0	benzodioxoles
gsk 650394	[no description available]	medium	1	0	phenylpyridine
oprozomib	[no description available]	medium	1	0
az 960	[no description available]	medium	1	0
golgicide a	[no description available]	medium	1	0	diastereoisomeric mixture	cis-Golgi ArfGEF GBF inhibitor
cobicistat	[no description available]	medium	1	0	1,3-thiazoles; carbamate ester; monocarboxylic acid amide; morpholines; ureas	P450 inhibitor
bms-790052	[no description available]	medium	1	0	biphenyls; carbamate ester; carboxamide; imidazoles; valine derivative	antiviral drug; nonstructural protein 5A inhibitor
ixazomib	[no description available]	medium	1	0	benzamides; boronic acids; dichlorobenzene; glycine derivative	antineoplastic agent; apoptosis inducer; drug metabolite; orphan drug; proteasome inhibitor
ucph 101	[no description available]	medium	1	0
5-(3-methylsulfonylphenyl)-4-[(1-methyl-5-tetrazolyl)thio]thieno[2,3-d]pyrimidine	[no description available]	medium	1	0	aryl sulfide; thienopyrimidine
baricitinib	[no description available]	medium	1	0	azetidines; nitrile; pyrazoles; pyrrolopyrimidine; sulfonamide	anti-inflammatory agent; antirheumatic drug; antiviral agent; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor; immunosuppressive agent
KOM70144	[no description available]	medium	1	0	acetamides; benzamides; naphthalenes; secondary carboxamide	anticoronaviral agent; protease inhibitor
e-52862	[no description available]	medium	1	0
ly2811376	[no description available]	medium	1	0
anagliptin	[no description available]	medium	1	0	amino acid amide
gardiquimod	[no description available]	medium	1	0
grazoprevir	[no description available]	medium	1	0	aromatic ether; azamacrocycle; carbamate ester; cyclopropanes; lactam; N-sulfonylcarboxamide; quinoxaline derivative	antiviral drug; hepatitis C protease inhibitor; hepatoprotective agent
abt-450	[no description available]	medium	1	0
letermovir	[no description available]	medium	1	0
sofosbuvir	[no description available]	medium	1	0	isopropyl ester; L-alanyl ester; nucleotide conjugate; organofluorine compound; phosphoramidate ester	antiviral drug; hepatitis C protease inhibitor; prodrug
5-(4-amino-1-propan-2-yl-3-pyrazolo[3,4-d]pyrimidinyl)-1,3-benzoxazol-2-amine	[no description available]	medium	1	0	benzoxazole
blz 945	[no description available]	medium	1	0
azd3839	[no description available]	medium	1	0
pf 3084014	[no description available]	medium	1	0
unc 0638	[no description available]	medium	1	0	quinazolines
gs-9620	[no description available]	medium	1	0
n-((5-(methanesulfonyl)pyridin-2-yl)methyl)-6-methyl-5-(1-methyl-1h-pyrazol-5-yl)-2-oxo-1-(3-(trifluoromethyl)phenyl)-1,2-dihydropyridine-3-carboxamide	[no description available]	medium	1	0
bms 708163	[no description available]	medium	1	0	oxadiazole; ring assembly
1-(5-((2,4-difluorophenyl)thio)-4-nitrothiophen-2-yl)ethanone	[no description available]	medium	1	0
gsk525762a	[no description available]	medium	1	0	benzodiazepine
ML240	[no description available]	medium	1	0	aromatic amine; aromatic ether; benzimidazoles; primary amino compound; quinazolines; secondary amino compound	antineoplastic agent
birinapant	[no description available]	medium	1	0	dipeptide
ly2886721	[no description available]	medium	1	0
nms-p118	[no description available]	medium	1	0
tubastatin a	[no description available]	medium	1	0	hydroxamic acid; pyridoindole; tertiary amino compound	EC 3.5.1.98 (histone deacetylase) inhibitor
pracinostat	[no description available]	medium	1	0	benzimidazole; hydroxamic acid; olefinic compound; tertiary amino compound	antimalarial; antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor
spautin-1	[no description available]	medium	1	0
ldn 57444	[no description available]	medium	1	0
gsk1210151a	[no description available]	medium	1	0	imidazoquinoline
i-bet726	[no description available]	medium	1	0
acy-1215	[no description available]	medium	1	0	pyrimidinecarboxylic acid
cudc-907	[no description available]	medium	1	0
tipranavir	[no description available]	medium	1	0	sulfonamide	antiviral drug; HIV protease inhibitor
tasquinimod	[no description available]	medium	1	0
gsk1265744	[no description available]	medium	1	0	difluorobenzene; monocarboxylic acid amide; organic heterotricyclic compound; secondary carboxamide	HIV-1 integrase inhibitor
abt-267	[no description available]	medium	1	0	aromatic amide; carbamate ester; dipeptide; pyrrolidines	antiviral drug; hepatitis C virus nonstructural protein 5A inhibitor
abt-333	[no description available]	medium	1	0	aromatic ether; naphthalenes; pyrimidone; sulfonamide	antiviral drug; nonnucleoside hepatitis C virus polymerase inhibitor
rgfp966	[no description available]	medium	1	0
rg2833	[no description available]	medium	1	0
pi-1840	[no description available]	medium	1	0
acy-738	[no description available]	medium	1	0
pelabresib	[no description available]	medium	1	0	monochlorobenzenes; organic heterotricyclic compound; primary carboxamide	antineoplastic agent; bromodomain-containing protein 4 inhibitor
gs-5806	[no description available]	medium	1	0
doravirine	[no description available]	medium	1	0
gn6958	[no description available]	medium	1	0
vx-787	[no description available]	medium	1	0
ledipasvir	[no description available]	medium	1	0	azaspiro compound; benzimidazole; bridged compound; carbamate ester; carboxamide; fluorenes; imidazoles; L-valine derivative; N-acylpyrrolidine; organofluorine compound	antiviral drug; hepatitis C protease inhibitor
gs-5816	[no description available]	medium	1	0	carbamate ester; ether; imidazoles; L-valine derivative; N-acylpyrrolidine; organic heteropentacyclic compound; ring assembly	antiviral drug; hepatitis C virus nonstructural protein 5A inhibitor
g007-lk	[no description available]	medium	1	0
4-((1-butyl-3-phenylureido)methyl)-n-hydroxybenzamide	[no description available]	medium	1	0
selinexor	[no description available]	medium	1	0
verdinexor	[no description available]	medium	1	0
cb-839	[no description available]	medium	1	0
mk-8742	[no description available]	medium	1	0	carbamate ester; imidazoles; L-valine derivative; N-acylpyrrolidine; organic heterotetracyclic compound; ring assembly	antiviral drug; hepatitis C virus nonstructural protein 5A inhibitor; hepatoprotective agent
atglistatin	[no description available]	medium	1	0
xen445	[no description available]	medium	1	0
santacruzamate a	[no description available]	medium	1	0	organonitrogen compound; organooxygen compound
ldc4297	[no description available]	medium	1	0	aromatic ether; piperidines; pyrazoles; pyrazolotriazine; secondary amino compound	antineoplastic agent; antiviral agent; apoptosis inducer; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor
enasidenib	[no description available]	medium	1	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
s 8932	[no description available]	medium	1	0	aromatic amine; C-nucleoside; carboxylic ester; nitrile; phosphoramidate ester; pyrrolotriazine	anticoronaviral agent; antiviral drug; prodrug
nu 1025	[no description available]	medium	1	0	phenols; quinazolines	EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor
4-hydroxyquinazoline	[no description available]	medium	1	0	quinazolines
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
azilsartan	[no description available]	medium	1	0	1,2,4-oxadiazole; aromatic ether; benzimidazolecarboxylic acid	angiotensin receptor antagonist; antihypertensive agent
hesperadin	[no description available]	medium	1	0
6-bromoindirubin-3'-acetoxime	[no description available]	medium	1	0
n'-(3,4-dihydroxybenzylidene)-3-hydroxy-2-naphthahydrazide	[no description available]	medium	1	0	catechols; hydrazide; hydrazone; naphthols	EC 3.6.5.5 (dynamin GTPase) inhibitor
XL413	[no description available]	medium	1	0	benzofuropyrimidine; organochlorine compound; pyrrolidines	antineoplastic agent; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor
me0328	[no description available]	medium	1	0
nvp-tnks656	[no description available]	medium	1	0
epidermal growth factor	[no description available]	medium	1	0
betadex	[no description available]	medium	2	0	cyclodextrin
g(m1) ganglioside	[no description available]	medium	1	0	alpha-N-acetylneuraminosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine; sialotetraosylceramide
1-palmitoyl-2-oleoylphosphatidylcholine	[no description available]	medium	2	0
phosphatidylcholines	[no description available]	medium	10	0	1,2-diacyl-sn-glycero-3-phosphocholine
ici 118551	[no description available]	high	16	0	aromatic ether; indanes; secondary alcohol; secondary amino compound	beta-adrenergic antagonist
bi167107	[no description available]	medium	1	0
1-(2-allylphenoxy)-3-((8-bromoacetylamino-4-menthane-1-yl)amino)-1-propanol	[no description available]	medium	39	0
glycidyl 1-naphthyl ether	[no description available]	medium	1	0
catechol	[no description available]	medium	1	0	catechols	allelochemical; genotoxin; plant metabolite
ovalbumin	[no description available]	medium	2	0
isoxsuprine	[no description available]	medium	1	0	alkylbenzene
erlotinib hydrochloride	[no description available]	medium	1	0	hydrochloride; terminal acetylenic compound	antineoplastic agent; protein kinase inhibitor
quinazolines	[no description available]	medium	6	0	azaarene; mancude organic heterobicyclic parent; ortho-fused heteroarene; quinazolines
(s)-binol	[no description available]	medium	1	0	naphthols
1,1'-binaphthyl-2,2'-diyl hydrogen phosphate	[no description available]	medium	1	0
2,2'-diamino-1,1'-dinaphthyl	[no description available]	medium	1	0
methacholine chloride	[no description available]	medium	1	0	quaternary ammonium salt
brefeldin a	[no description available]	medium	1	0	macrolide antibiotic	Penicillium metabolite
europium	[no description available]	medium	1	0	f-block element atom; lanthanoid atom
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
guanosine triphosphate	[no description available]	medium	19	0	guanosine 5'-phosphate; purine ribonucleoside 5'-triphosphate	Escherichia coli metabolite; mouse metabolite; uncoupling protein inhibitor
1-palmitoyl-2-oleoylglycero-3-phosphoglycerol	[no description available]	medium	1	0	phosphatidylglycerol
sodium dodecyl sulfate	[no description available]	medium	1	0	organic sodium salt	detergent; protein denaturant
methyllycaconitine	[no description available]	medium	1	0
aconitine	[no description available]	medium	1	0
procaterol	[no description available]	medium	3	0	quinolines
3-(trimethoxysilyl)propyl methacrylate	[no description available]	medium	1	0
ag 1879	[no description available]	medium	1	0	aromatic amine; monochlorobenzenes; pyrazolopyrimidine	beta-adrenergic antagonist; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor; geroprotector
pd 98059	[no description available]	medium	1	0	aromatic amine; monomethoxyflavone	EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor; geroprotector
bucladesine	[no description available]	medium	8	0	3',5'-cyclic purine nucleotide
colforsin	[no description available]	medium	13	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
choline	[no description available]	medium	4	0	cholines	allergen; Daphnia magna metabolite; Escherichia coli metabolite; human metabolite; mouse metabolite; neurotransmitter; nutrient; plant metabolite; Saccharomyces cerevisiae metabolite
pd 153035	[no description available]	medium	1	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
cyanopindolol	[no description available]	medium	4	0	indoles
15-hydroxy-11 alpha,9 alpha-(epoxymethano)prosta-5,13-dienoic acid	[no description available]	medium	1	0
cgp 20712a	[no description available]	medium	2	0
brl 37344	[no description available]	medium	10	0	monocarboxylic acid
sr 59230a	[no description available]	medium	2	0
calpain inhibitor iii	[no description available]	medium	1	0
calpain	[no description available]	medium	1	0
cellulase	[no description available]	medium	3	0	cellotriose
phenyl acetate	[no description available]	medium	3	0	benzenes; phenyl acetates
bromine	[no description available]	medium	1	0	diatomic bromine
titanium	[no description available]	medium	1	0	titanium group element atom
brij-58	[no description available]	medium	1	0
acrylic acid	[no description available]	medium	1	0	alpha,beta-unsaturated monocarboxylic acid	metabolite
dimethyl sulfoxide	[no description available]	medium	1	0	sulfoxide; volatile organic compound	alkylating agent; antidote; Escherichia coli metabolite; geroprotector; MRI contrast agent; non-narcotic analgesic; polar aprotic solvent; radical scavenger
atrial natriuretic factor	[no description available]	medium	1	0	polypeptide
sk&f 86466	[no description available]	medium	1	0	benzazepine
cirazoline	[no description available]	medium	2	0	aromatic ether
benoxathian	[no description available]	medium	1	0
lactic acid	[no description available]	medium	3	0	2-hydroxy monocarboxylic acid	algal metabolite; Daphnia magna metabolite
neuropeptide y	[no description available]	medium	1	0
guanylyl imidodiphosphate	[no description available]	medium	11	0	nucleoside triphosphate analogue
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
proadifen	[no description available]	medium	4	0	diarylmethane
levobunolol	[no description available]	medium	6	0	aromatic ether; cyclic ketone; propanolamine	antiglaucoma drug; beta-adrenergic antagonist
glucagon	[no description available]	medium	6	0	peptide hormone
rubidium	[no description available]	medium	1	0	alkali metal atom
guanosine monophosphate	[no description available]	medium	2	0	guanosine 5'-phosphate; purine ribonucleoside 5'-monophosphate	biomarker; Escherichia coli metabolite; metabolite; mouse metabolite
dihydralazine	[no description available]	medium	2	0	phthalazines
tropodifene	[no description available]	medium	1	0
angiotensin ii	[no description available]	medium	6	0	amino acid zwitterion; angiotensin II	human metabolite
1-(2-allylphenoxy)-3-((1-bromoacetylamino-4-menthane-8-yl)amino)-2-propanol	[no description available]	medium	5	0
tyramine	[no description available]	medium	6	0	monoamine molecular messenger; primary amino compound; tyramines	EC 3.1.1.8 (cholinesterase) inhibitor; Escherichia coli metabolite; human metabolite; mouse metabolite; neurotransmitter
rmi 12330a	[no description available]	medium	1	0
zinterol	[no description available]	medium	2	0
glycogen	[no description available]	medium	8	0
diacetolol	[no description available]	medium	1	0
triiodothyronine, reverse	[no description available]	medium	3	2	3,3',5'-triiodothyronine; amino acid zwitterion
triiodothyronine	[no description available]	medium	16	2	2-halophenol; amino acid zwitterion; iodophenol; iodothyronine	human metabolite; mouse metabolite; thyroid hormone
clidanac	[no description available]	medium	1	0	organic molecular entity
benzofurans	[no description available]	medium	1	0
ro 03-7894	[no description available]	medium	1	0
glycerol	[no description available]	medium	5	1	alditol; triol	algal metabolite; detergent; Escherichia coli metabolite; geroprotector; human metabolite; mouse metabolite; osmolyte; Saccharomyces cerevisiae metabolite; solvent
moprolol	[no description available]	medium	1	0	methoxybenzenes
iodohydroxybenzylpindolol	[no description available]	medium	4	0
h 35-25	[no description available]	medium	1	0
methoxamine	[no description available]	medium	5	0	amphetamines	alpha-adrenergic agonist; antihypotensive agent
propranolol glucuronide	[no description available]	medium	1	0	glucosiduronic acid
mercury	[no description available]	medium	1	0	elemental mercury; zinc group element atom	neurotoxin
1-methyl-3-isobutylxanthine	[no description available]	medium	5	0	3-isobutyl-1-methylxanthine
p-methoxy-n-methylphenethylamine	[no description available]	medium	1	0	aromatic ether; secondary amino compound	metabolite
bacampicillin	[no description available]	medium	1	0	penicillanic acid ester	prodrug
hydroxybenzylpindolol	[no description available]	medium	1	0
hydroxybenzylisoproterenol	[no description available]	medium	2	0
butoxamine	[no description available]	medium	7	0
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
iprindole	[no description available]	medium	2	0	indoles
guanosine diphosphate	[no description available]	medium	1	0	guanosine 5'-phosphate; purine ribonucleoside 5'-diphosphate	Escherichia coli metabolite; mouse metabolite; uncoupling protein inhibitor
fusaric acid	[no description available]	medium	1	0	aromatic carboxylic acid; pyridines
dihydroergotoxine	[no description available]	medium	13	0
deoxyglucose	[no description available]	medium	2	0
alpha-chymotrypsin	[no description available]	medium	1	0
phenoxybenzamine	[no description available]	medium	7	0	aromatic amine
quinuclidines	[no description available]	medium	8	0	quinuclidines; saturated organic heterobicyclic parent
digitonin	[no description available]	medium	3	0
deoxycholic acid	[no description available]	medium	2	0	bile acid; C24-steroid; dihydroxy-5beta-cholanic acid	human blood serum metabolite
cadaverine	[no description available]	medium	1	0	alkane-alpha,omega-diamine	Daphnia magna metabolite; Escherichia coli metabolite; mouse metabolite; plant metabolite
sodium fluoride	[no description available]	medium	1	0	fluoride salt	mutagen
suloctidil	[no description available]	medium	1	0
phosphorus radioisotopes	[no description available]	medium	2	0
bilirubin	[no description available]	medium	2	1	biladienes; dicarboxylic acid	antioxidant; human metabolite; mouse metabolite
tiapamil hydrochloride	[no description available]	medium	1	1
adenosine diphosphate	[no description available]	medium	3	1	adenosine 5'-phosphate; purine ribonucleoside 5'-diphosphate	fundamental metabolite; human metabolite
diphenylhexatriene	[no description available]	medium	1	0	alkatriene	fluorochrome
carbonyl cyanide m-chlorophenyl hydrazone	[no description available]	medium	1	0	hydrazone; monochlorobenzenes; nitrile	antibacterial agent; geroprotector; ionophore
potassium chloride	[no description available]	medium	3	1	inorganic chloride; inorganic potassium salt; potassium salt	fertilizer
dibenzylchlorethamine	[no description available]	medium	2	0
nad	[no description available]	medium	2	0	organophosphate oxoanion	cofactor; human metabolite; hydrogen acceptor; Saccharomyces cerevisiae metabolite
nadp	[no description available]	medium	5	0
lanatoside c	[no description available]	medium	1	0
convallatoxin	[no description available]	medium	1	0	14beta-hydroxy steroid; 19-oxo steroid; 5beta-hydroxy steroid; alpha-L-rhamnoside; steroid aldehyde; steroid lactone	metabolite; vasodilator agent
lanatosides	[no description available]	medium	3	1
puromycin	[no description available]	medium	1	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
trimecaine	[no description available]	medium	1	0	amino acid amide
6-methyluracil	[no description available]	medium	1	0	pyrimidone	metabolite
sk&f-38393	[no description available]	medium	1	0	benzazepine; catechols; secondary amino compound
thymidine	[no description available]	medium	1	0	pyrimidine 2'-deoxyribonucleoside	Escherichia coli metabolite; human metabolite; metabolite; mouse metabolite
quinpirole	[no description available]	medium	1	0	pyrazoloquinoline	dopamine agonist
eticlopride	[no description available]	medium	1	0	salicylamides
butaclamol	[no description available]	medium	1	0
phorbol-12,13-didecanoate	[no description available]	medium	1	0
n-n-propylnorapomorphine	[no description available]	medium	1	0
ergoline	[no description available]	medium	2	0	diamine; ergoline alkaloid; indole alkaloid fundamental parent; indole alkaloid; organic heterotetracyclic compound
substance p	[no description available]	medium	1	0	peptide	neurokinin-1 receptor agonist; neurotransmitter; vasodilator agent
amibegron	[no description available]	medium	6	0	monocarboxylic acid
thiophenes	[no description available]	medium	5	0	mancude organic heteromonocyclic parent; monocyclic heteroarene; thiophenes; volatile organic compound	non-polar solvent
4-aminopyridine	[no description available]	medium	1	0	aminopyridine; aromatic amine	avicide; orphan drug; potassium channel blocker
pindobind	[no description available]	medium	1	0
adenosine diphosphate ribose	[no description available]	medium	3	0	ADP-sugar	Escherichia coli metabolite; mouse metabolite
benextramine	[no description available]	medium	1	0
cystamine	[no description available]	medium	1	0	organic disulfide; primary amino compound	EC 2.3.2.13 (protein-glutamine gamma-glutamyltransferase) inhibitor
4-iodo-2,5-dimethoxyphenylisopropylamine	[no description available]	medium	4	0	amphetamines; dimethoxybenzene; organoiodine compound
11-cis-retinal	[no description available]	medium	1	0	retinal	chromophore; human metabolite; mouse metabolite
lipoteichoic acid	[no description available]	medium	1	0
pyrazines	[no description available]	medium	2	0	diazine; pyrazines	Daphnia magna metabolite
ici 147798	[no description available]	medium	2	0
4-aminophenyl beta-lactoside	[no description available]	medium	1	0
glycosides	[no description available]	medium	1	0
azides	[no description available]	medium	5	0	pseudohalide anion	mitochondrial respiratory-chain inhibitor
serine	[no description available]	medium	2	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
asparagine	[no description available]	medium	2	0	amino acid zwitterion; asparagine; aspartate family amino acid; L-alpha-amino acid; proteinogenic amino acid	Escherichia coli metabolite; human metabolite; micronutrient; mouse metabolite; nutraceutical; plant metabolite; Saccharomyces cerevisiae metabolite
bopindolol	[no description available]	medium	2	0	aromatic ether; benzoate ester; methylindole; secondary amino compound
vasoactive intestinal peptide	[no description available]	medium	5	0
hexamethonium	[no description available]	medium	1	0	quaternary ammonium salt
1,1-diphenyl-2-picrylhydrazyl	[no description available]	medium	1	0
sodium hypochlorite	[no description available]	medium	1	0	inorganic sodium salt	bleaching agent; disinfectant
t 0509	[no description available]	medium	1	0
1,3-ditolylguanidine	[no description available]	medium	1	0	toluenes
dizocilpine maleate	[no description available]	medium	1	0	maleate salt; tetracyclic antidepressant	anaesthetic; anticonvulsant; neuroprotective agent; nicotinic antagonist; NMDA receptor antagonist
pd 123319	[no description available]	medium	1	0	imidazopyridine	angiotensin receptor antagonist; endothelin receptor antagonist; vasoconstrictor agent
acetonitrile	[no description available]	medium	1	0	aliphatic nitrile; volatile organic compound	EC 3.5.1.4 (amidase) inhibitor; NMR chemical shift reference compound; polar aprotic solvent
nitroaniline	[no description available]	medium	1	0
cerebellin	[no description available]	medium	1	0
piperidines	[no description available]	medium	4	0
endothelin-1	[no description available]	medium	1	0
bq 123	[no description available]	medium	1	0	cyclic peptide
2-phenylbutyric acid	[no description available]	medium	1	0	benzenes; monocarboxylic acid	human xenobiotic metabolite
2-phenoxypropanoic acid	[no description available]	medium	1	0	aromatic ether; carboxylic acid
ethotoin	[no description available]	medium	1	0	imidazolidine-2,4-dione	anticonvulsant
benzoin	[no description available]	medium	1	0	benzoins; secondary alpha-hydroxy ketone	EC 3.1.1.1 (carboxylesterase) inhibitor
hydantoins	[no description available]	medium	1	0	imidazolidine-2,4-dione
adrenomedullin	[no description available]	medium	1	0
peptide yy	[no description available]	medium	1	0
guanosine 5'-o-(3-thiotriphosphate)	[no description available]	medium	3	0	nucleoside triphosphate analogue
sb 203580	[no description available]	medium	1	0	imidazoles; monofluorobenzenes; pyridines; sulfoxide	EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor; geroprotector; Hsp90 inhibitor; neuroprotective agent
maltodextrin	[no description available]	medium	1	0
embramine	[no description available]	medium	1	0	diarylmethane
arachidonic acid	[no description available]	medium	4	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
dithiadene	[no description available]	medium	1	0	dithiadene
metyrapone	[no description available]	medium	4	0	aromatic ketone	antimetabolite; diagnostic agent; EC 1.14.15.4 (steroid 11beta-monooxygenase) inhibitor
uric acid	[no description available]	medium	6	6	uric acid	Escherichia coli metabolite; human metabolite; mouse metabolite
metaraminol	[no description available]	medium	1	0	phenylethanolamines	alpha-adrenergic agonist; sympathomimetic agent; vasoconstrictor agent
tetrodotoxin	[no description available]	medium	12	0	azatetracycloalkane; oxatetracycloalkane; quinazoline alkaloid	animal metabolite; bacterial metabolite; marine metabolite; neurotoxin; voltage-gated sodium channel blocker
nitroglycerin	[no description available]	medium	7	6	nitroglycerol	explosive; muscle relaxant; nitric oxide donor; prodrug; tocolytic agent; vasodilator agent; xenobiotic
filipin	[no description available]	medium	1	0
fluorides	[no description available]	medium	6	0	halide anion; monoatomic fluorine
ubiquinone	[no description available]	medium	1	0
mefruside	[no description available]	medium	3	0	organic molecular entity
tazolol	[no description available]	medium	1	0
thiazoles	[no description available]	medium	1	0	1,3-thiazoles; mancude organic heteromonocyclic parent; monocyclic heteroarene
tranylcypromine	[no description available]	medium	1	0	2-phenylcyclopropan-1-amine
halothane	[no description available]	medium	7	0	haloalkane; organobromine compound; organochlorine compound; organofluorine compound	inhalation anaesthetic
tetrahydropapaveroline	[no description available]	medium	1	0	benzylisoquinoline alkaloid; benzyltetrahydroisoquinoline; isoquinolinol	human metabolite
carbamates	[no description available]	medium	2	0	amino-acid anion
chloralose	[no description available]	medium	1	0
urethane	[no description available]	medium	1	0	carbamate ester	fungal metabolite; mutagen
fibrinogen	[no description available]	medium	1	1	iditol	fungal metabolite
concanavalin a	[no description available]	medium	1	0
dithiothreitol	[no description available]	medium	1	0	1,4-dimercaptobutane-2,3-diol; butanediols; dithiol; glycol; thiol	chelator; human metabolite; reducing agent
mercaptoethanol	[no description available]	medium	1	0	alkanethiol; primary alcohol	geroprotector
cysteine	[no description available]	medium	1	0	cysteinium	fundamental metabolite
enkephalin, leucine	[no description available]	medium	2	0	pentapeptide; peptide zwitterion	analgesic; delta-opioid receptor agonist; human metabolite; mu-opioid receptor agonist; neurotransmitter; rat metabolite
calcimycin	[no description available]	medium	2	0	benzoxazole
sym-trinitrobenzene	[no description available]	medium	1	0	trinitrobenzene	explosive
caprylates	[no description available]	medium	1	0	fatty acid anion 8:0; straight-chain saturated fatty acid anion	human metabolite; Saccharomyces cerevisiae metabolite
lithium	[no description available]	medium	1	0	alkali metal atom
carbon monoxide	[no description available]	medium	1	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
phosphocreatine	[no description available]	medium	1	0	phosphagen; phosphoamino acid	human metabolite; mouse metabolite
adenosine	[no description available]	medium	1	0	adenosines; purines D-ribonucleoside	analgesic; anti-arrhythmia drug; fundamental metabolite; human metabolite; vasodilator agent
deuterium	[no description available]	medium	1	0	dihydrogen
isosorbide	[no description available]	medium	1	0	organic molecular entity
nitrates	[no description available]	medium	2	2	monovalent inorganic anion; nitrogen oxoanion; reactive nitrogen species
pituitrin	[no description available]	medium	1	0
thiourea	[no description available]	medium	1	0	one-carbon compound; thioureas; ureas	antioxidant; chromophore
tripelennamine	[no description available]	medium	1	0	aromatic amine
metiamide	[no description available]	medium	1	0	imidazoles
burimamide	[no description available]	medium	1	0	imidazoles
vitamin k semiquinone radical	[no description available]	medium	1	0
nitrophenols	[no description available]	medium	1	0
enflurane	[no description available]	medium	1	0	ether; organochlorine compound; organofluorine compound	anaesthetic
guanethidine	[no description available]	medium	2	0	azocanes; guanidines	adrenergic antagonist; antihypertensive agent; sympatholytic agent
manganese	[no description available]	medium	2	0	elemental manganese; manganese group element atom	Escherichia coli metabolite; micronutrient
8-bromo cyclic adenosine monophosphate	[no description available]	medium	3	0	3',5'-cyclic purine nucleotide; adenyl ribonucleotide; organobromine compound	antidepressant; protein kinase agonist
cimaterol	[no description available]	medium	1	0	benzenes; nitrile
lysophosphatidylcholines	[no description available]	medium	2	0	1-O-acyl-sn-glycero-3-phosphocholine
ipsapirone	[no description available]	medium	4	0	N-arylpiperazine
indorenate	[no description available]	medium	3	0
methiothepin	[no description available]	medium	3	0	aryl sulfide; dibenzothiepine; N-alkylpiperazine; tertiary amino compound	antipsychotic agent; dopaminergic antagonist; geroprotector; serotonergic antagonist
sch 28080	[no description available]	medium	1	0	imidazopyridine
2-amino-5-phosphonovalerate	[no description available]	medium	1	0	non-proteinogenic alpha-amino acid	NMDA receptor antagonist
8-bromocyclic gmp	[no description available]	medium	1	0	3',5'-cyclic purine nucleotide; organobromine compound	muscle relaxant; protein kinase G agonist
thromboxane a2	[no description available]	medium	1	0	epoxy monocarboxylic acid; thromboxanes A	mouse metabolite
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
brl 35135	[no description available]	medium	1	0
zimeldine	[no description available]	medium	1	0	styrenes
5-hydroxytryptophan	[no description available]	medium	2	0	hydroxytryptophan	human metabolite; neurotransmitter
methysergide	[no description available]	medium	1	0	ergoline alkaloid
ritanserin	[no description available]	medium	2	0	organofluorine compound; piperidines; thiazolopyrimidine	antidepressant; antipsychotic agent; anxiolytic drug; dopaminergic antagonist; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; serotonergic antagonist
amperozide	[no description available]	medium	1	0	diarylmethane; monofluorobenzenes; N-alkylpiperazine; secondary carboxamide; ureas	anxiolytic drug; dopamine uptake inhibitor; geroprotector; second generation antipsychotic; serotonergic antagonist
mesulergine	[no description available]	medium	1	0	ergot alkaloid; sulfamides	antiparkinson drug; dopamine agonist; serotonergic antagonist
dicyclohexylcarbodiimide	[no description available]	medium	1	0	carbodiimide	ATP synthase inhibitor; cross-linking reagent; peptide coupling reagent
n(8)-bromoacetyl-n(1)-3'-(4-indolyloxy)-2'-hydroxypropyl-1,8-diamino-4-menthane	[no description available]	medium	3	0
beta-escin	[no description available]	medium	1	0
oxidopamine	[no description available]	medium	1	0	benzenetriol; catecholamine; primary amino compound	drug metabolite; human metabolite; neurotoxin
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
bmy 7378	[no description available]	medium	2	0
fenclonine	[no description available]	medium	2	0	phenylalanine derivative
3-(2-carboxypiperazin-4-yl)propyl-1-phosphonic acid	[no description available]	medium	1	0
gepirone	[no description available]	medium	1	0	N-arylpiperazine
sodium azide	[no description available]	medium	1	0	inorganic sodium salt	antibacterial agent; explosive; mitochondrial respiratory-chain inhibitor; mutagen
cytochalasin b	[no description available]	medium	1	0	cytochalasin; lactam; lactone; organic heterotricyclic compound	actin polymerisation inhibitor; metabolite; mycotoxin; platelet aggregation inhibitor
sodium hydroxide	[no description available]	medium	1	0	alkali metal hydroxide
malondialdehyde	[no description available]	medium	1	0	dialdehyde	biomarker
emepronium	[no description available]	medium	1	0	diarylmethane
prostaglandin d2	[no description available]	medium	1	0	prostaglandins D	human metabolite; mouse metabolite
thyronines	[no description available]	medium	2	0	thyronine
p-chloroamphetamine	[no description available]	medium	1	0
alpha-naphthyl isocyanate	[no description available]	medium	1	0
cyanates	[no description available]	medium	1	0
transferrin	[no description available]	medium	1	0
cp 65,526	[no description available]	medium	1	0
inositol	[no description available]	medium	1	0	cyclitol; hexol
4-chloro-7-nitrobenzofurazan	[no description available]	medium	2	0	benzoxadiazole; C-nitro compound; organochlorine compound	EC 1.4.3.4 (monoamine oxidase) inhibitor; EC 3.6.1.3 (adenosinetriphosphatase) inhibitor; fluorescent probe; fluorochrome
oxadiazoles	[no description available]	medium	2	0
exaprolol	[no description available]	medium	1	0
zami 1327	[no description available]	medium	1	0
zami 1305	[no description available]	medium	1	0
pamatolol	[no description available]	medium	1	0
3-iodopindolol	[no description available]	medium	4	0
4-azidobenzylcarazolol	[no description available]	medium	1	0
dactinomycin	[no description available]	medium	2	0	actinomycin	mutagen
anisodamine	[no description available]	medium	1	0
etidocaine	[no description available]	medium	1	0	amino acid amide	local anaesthetic
1-(4,6-propyl)dihydroalprenolol	[no description available]	medium	1	0
phosgene	[no description available]	medium	2	0	acyl chloride
ro 5-4864	[no description available]	medium	1	0
muramidase	[no description available]	medium	1	0
n-formylmethionine leucyl-phenylalanine	[no description available]	medium	1	0	tripeptide
xylitol	[no description available]	medium	1	0
tolazoline	[no description available]	medium	1	0	imidazoles	alpha-adrenergic antagonist; antihypertensive agent; vasodilator agent
indenolol	[no description available]	medium	1	0
pentylenetetrazole	[no description available]	medium	1	0	organic heterobicyclic compound; organonitrogen heterocyclic compound
picrotoxin	[no description available]	medium	1	0
chloral hydrate	[no description available]	medium	2	0	aldehyde hydrate; ethanediol; organochlorine compound	general anaesthetic; mouse metabolite; sedative; xenobiotic
fluorine	[no description available]	medium	1	0	diatomic fluorine; gas molecular entity	NMR chemical shift reference compound
gallamine triethiodide	[no description available]	medium	1	0
antimycin a	[no description available]	medium	1	0	amidobenzoic acid
cyanides	[no description available]	medium	1	0	pseudohalide anion	EC 1.9.3.1 (cytochrome c oxidase) inhibitor
pentaerythritol tetranitrate	[no description available]	medium	1	1	pentaerythritol nitrate	explosive; vasodilator agent
bradykinin	[no description available]	medium	1	0	oligopeptide	human blood serum metabolite; vasodilator agent
tremorine	[no description available]	medium	1	0	N-alkylpyrrolidine
pempidine	[no description available]	medium	1	0	piperidines
bethanidine	[no description available]	medium	1	0	guanidines	adrenergic antagonist; antihypertensive agent
salicylates	[no description available]	medium	1	0	monohydroxybenzoate	plant metabolite
phosphorus	[no description available]	medium	1	0	monoatomic phosphorus; nonmetal atom; pnictogen	macronutrient
chlorine	[no description available]	medium	1	0	halide anion; monoatomic chlorine	cofactor; Escherichia coli metabolite; human metabolite
eye	[no description available]	medium	2	0
fomesafen	[no description available]	medium	4	2	aromatic ether; C-nitro compound; monochlorobenzenes; N-sulfonylcarboxamide; organofluorine compound; phenols	agrochemical; EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor; herbicide
phenylephrine hydrochloride	[no description available]	medium	1	0	hydrochloride
ethylisopropylamiloride	[no description available]	low	0	0	aromatic amine; guanidines; monocarboxylic acid amide; organochlorine compound; pyrazines; tertiary amino compound	anti-arrhythmia drug; neuroprotective agent; sodium channel blocker
bretylium	[no description available]	low	0	0	quaternary ammonium ion	adrenergic antagonist; anti-arrhythmia drug; antihypertensive agent
pilsicainide	[no description available]	low	0	0	organic heterobicyclic compound; secondary carboxamide	anti-arrhythmia drug; sodium channel blocker
lidocaine hydrochloride	[no description available]	low	0	0	hydrochloride	anti-arrhythmia drug; local anaesthetic
4-hydroxyphenylethanol	[no description available]	low	0	0	phenols	anti-arrhythmia drug; antioxidant; cardiovascular drug; fungal metabolite; geroprotector; plant metabolite; protective agent
mexiletine hydrochloride	[no description available]	low	0	0	hydrochloride	anti-arrhythmia drug
magnesium sulfate	[no description available]	low	0	0	magnesium salt; metal sulfate; organic magnesium salt	anaesthetic; analgesic; anti-arrhythmia drug; anticonvulsant; calcium channel blocker; cardiovascular drug; fertilizer; tocolytic agent
deslanoside	[no description available]	low	0	0	12beta-hydroxy steroid; 14beta-hydroxy steroid; cardenolide glycoside; tetrasaccharide derivative	anti-arrhythmia drug; cardiotonic drug; EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor; metabolite
moricizine hydrochloride	[no description available]	low	0	0	hydrochloride	anti-arrhythmia drug
propafenone hydrochloride	[no description available]	low	0	0	hydrochloride	anti-arrhythmia drug
carteolol hydrochloride	[no description available]	low	0	0	hydrochloride	anti-arrhythmia drug; antiglaucoma drug; antihypertensive agent; beta-adrenergic antagonist
flecainide acetate	[no description available]	low	0	0	acetate salt	anti-arrhythmia drug
d 888	[no description available]	low	0	0	aromatic ether; nitrile; tertiary amino compound	anti-arrhythmia drug; calcium channel blocker; vasodilator agent
procainamide hydrochloride	[no description available]	low	0	0	hydrochloride	anti-arrhythmia drug
sotalol hydrochloride	[no description available]	low	0	0	hydrochloride	anti-arrhythmia drug; beta-adrenergic antagonist
asl 8052	[no description available]	low	0	0	hydrochloride	anti-arrhythmia drug; beta-adrenergic antagonist
dronedarone	[no description available]	low	0	0	1-benzofurans; aromatic ether; aromatic ketone; sulfonamide; tertiary amino compound	anti-arrhythmia drug; environmental contaminant; xenobiotic
acetylstrophanthidin	[no description available]	low	0	0	acetate ester	anti-arrhythmia drug
acebutolol hydrochloride	[no description available]	low	0	0	hydrochloride	anti-arrhythmia drug; antihypertensive agent; beta-adrenergic antagonist; sympathomimetic agent
timolol maleate	[no description available]	low	0	0	maleate salt	anti-arrhythmia drug; antiglaucoma drug; antihypertensive agent; beta-adrenergic antagonist
acetyldigitoxin	[no description available]	low	0	0	cardenolide glycoside	anti-arrhythmia drug; cardiotonic drug; enzyme inhibitor
cinalukast	[no description available]	low	0	0	1,3-thiazoles; carboxylic acid	anti-arrhythmia drug; anti-asthmatic drug; leukotriene antagonist
lidocaine hydrochloride	[no description available]	low	0	0	hydrate	anti-arrhythmia drug; local anaesthetic
bendroflumethiazide	[no description available]	low	0	0	benzothiadiazine; sulfonamide	antihypertensive agent; diuretic
brimonidine	[no description available]	low	0	0	imidazoles; quinoxaline derivative; secondary amine	adrenergic agonist; alpha-adrenergic agonist; antihypertensive agent
debrisoquin	[no description available]	low	0	0	carboxamidine; isoquinolines	adrenergic agent; antihypertensive agent; human metabolite; sympatholytic agent
fenoldopam	[no description available]	low	0	0	benzazepine	alpha-adrenergic agonist; antihypertensive agent; dopamine agonist; dopaminergic antagonist; vasodilator agent
pentolinium tartrate	[no description available]	low	0	0	tartrate salt	antihypertensive agent
quinethazone	[no description available]	low	0	0	quinazolines	antihypertensive agent; diuretic
visnagin	[no description available]	low	0	0	aromatic ether; furanochromone; polyketide	anti-inflammatory agent; antihypertensive agent; EC 1.1.1.37 (malate dehydrogenase) inhibitor; phytotoxin; plant metabolite; vasodilator agent
isoamyl nitrite	[no description available]	low	0	0	nitrite esters	antihypertensive agent; vasodilator agent
scoparone	[no description available]	low	0	0	aromatic ether; coumarins	anti-allergic agent; anti-inflammatory agent; antihypertensive agent; antilipemic drug; immunosuppressive agent; plant metabolite
hydralazine hydrochloride	[no description available]	low	0	0	hydrochloride	antihypertensive agent; vasodilator agent
pentamethonium	[no description available]	low	0	0	quaternary ammonium ion	antihypertensive agent; vasodilator agent
vincamine	[no description available]	low	0	0	alkaloid ester; hemiaminal; methyl ester; organic heteropentacyclic compound; vinca alkaloid	antihypertensive agent; metabolite; vasodilator agent
trimethaphan	[no description available]	low	0	0	sulfonium compound	anaesthesia adjuvant; antihypertensive agent; nicotinic antagonist; vasodilator agent
ticrynafen	[no description available]	low	0	0	aromatic ether; aromatic ketone; dichlorobenzene; monocarboxylic acid; thiophenes	antihypertensive agent; hepatotoxic agent; loop diuretic
guanadrel	[no description available]	low	0	0	guanidines; spiroketal	adrenergic antagonist; antihypertensive agent
ci 906	[no description available]	low	0	0	hydrochloride	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor
cilazapril, anhydrous	[no description available]	low	0	0	dicarboxylic acid monoester; ethyl ester; pyridazinodiazepine	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; prodrug
carmoxirole	[no description available]	low	0	0	indolecarboxylic acid; tertiary amino compound; tetrahydropyridine	antihypertensive agent; dopamine agonist; platelet aggregation inhibitor
amlodipine besylate	[no description available]	low	0	0	organosulfonate salt	antihypertensive agent; calcium channel blocker; vasodilator agent
guanadrel sulfate	[no description available]	low	0	0	organic sulfate salt	adrenergic antagonist; antihypertensive agent
gr 117289	[no description available]	low	0	0	1-benzofurans; biaryl; imidazolyl carboxylic acid; monocarboxylic acid; organobromine compound; organochlorine compound; tetrazoles	angiotensin receptor antagonist; antihypertensive agent
corilagin	[no description available]	low	0	0	ellagitannin; gallate ester	antihypertensive agent; antioxidant; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; non-steroidal anti-inflammatory drug
droxidopa	[no description available]	low	0	0	catechols; L-tyrosine derivative	antihypertensive agent; prodrug; vasoconstrictor agent
perindopril	[no description available]	low	0	0	alpha-amino acid ester; dicarboxylic acid monoester; ethyl ester; organic heterobicyclic compound	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor
betaxolol hydrochloride	[no description available]	low	0	0	hydrochloride	antihypertensive agent; beta-adrenergic antagonist
1-hexadecyl-2-acetyl-glycero-3-phosphocholine	[no description available]	low	0	0	2-acetyl-1-alkyl-sn-glycero-3-phosphocholine	antihypertensive agent; beta-adrenergic antagonist; bronchoconstrictor agent; hematologic agent; vasodilator agent
cleistanthin b	[no description available]	low	0	0	beta-D-glucoside; cleistanthins; monosaccharide derivative	alpha-adrenergic antagonist; antihypertensive agent; diuretic
forasartan	[no description available]	low	0	0	benzenes; pyridines; tetrazoles; triazoles	angiotensin receptor antagonist; antihypertensive agent
fasudil hydrochloride	[no description available]	low	0	0	hydrochloride	antihypertensive agent; calcium channel blocker; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor; neuroprotective agent; nootropic agent; vasodilator agent
enrasentan	[no description available]	low	0	0	aromatic ether; benzodioxoles; indanes; monocarboxylic acid; monomethoxybenzene; primary alcohol	antihypertensive agent; endothelin receptor antagonist
metyrosine	[no description available]	low	0	0	L-tyrosine derivative; non-proteinogenic L-alpha-amino acid	antihypertensive agent; EC 1.14.16.2 (tyrosine 3-monooxygenase) inhibitor
raubasine	[no description available]	low	0	0	methyl ester; monoterpenoid indole alkaloid; organic heteropentacyclic compound	alpha-adrenergic antagonist; antihypertensive agent; vasodilator agent
colforsin daropate	[no description available]	low	0	0	acetate ester; carboxylic ester; cyclic ketone; diol; organic heterotricyclic compound; tertiary amino compound	adenylate cyclase agonist; antihypertensive agent; cardiotonic drug; vasodilator agent
aurapten	[no description available]	low	0	0	coumarins; monoterpenoid	antihypertensive agent; antineoplastic agent; antioxidant; apoptosis inducer; dopaminergic agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor; gamma-secretase modulator; gastrointestinal drug; hepatoprotective agent; matrix metalloproteinase inhibitor; neuroprotective agent; plant metabolite; PPARalpha agonist; vulnerary
1-0-octadecyl 2-0-acetyl sn-glycero-3-phosphorylcholine	[no description available]	low	0	0	2-acetyl-1-alkyl-sn-glycero-3-phosphocholine	antihypertensive agent; beta-adrenergic antagonist; bronchoconstrictor agent; hematologic agent; vasodilator agent
spiraprilat	[no description available]	medium	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
rescinnamine	[no description available]	low	0	0	indole alkaloid; methyl ester; organic heteropentacyclic compound	antihypertensive agent
cassaine	[no description available]	low	0	0	enoate ester; organic hydroxy compound; tertiary amino compound; tricyclic diterpenoid	antihypertensive agent; cardiotonic drug; EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor; local anaesthetic; plant metabolite; poison
oleuropein	[no description available]	low	0	0	beta-D-glucoside; catechols; diester; methyl ester; pyrans; secoiridoid glycoside	anti-inflammatory agent; antihypertensive agent; antineoplastic agent; antioxidant; apoptosis inducer; NF-kappaB inhibitor; nutraceutical; plant metabolite; radical scavenger
morin	[no description available]	low	0	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
rottlerin	[no description available]	low	0	0	aromatic ketone; benzenetriol; chromenol; enone; methyl ketone	anti-allergic agent; antihypertensive agent; antineoplastic agent; apoptosis inducer; K-ATP channel agonist; metabolite
cilnidipine	[no description available]	low	0	0	2-methoxyethyl ester; C-nitro compound; dihydropyridine	antihypertensive agent; calcium channel blocker; cardiovascular drug
uf 021	[no description available]	low	0	0	isopropyl ester; ketone; prostaglandins Falpha	antiglaucoma drug; antihypertensive agent; prodrug
4-hydroxychalcone	[no description available]	low	0	0	chalcones; phenols	antihypertensive agent; plant metabolite
eprosartan mesylate dihydrate	[no description available]	low	0	0	methanesulfonate salt	antihypertensive agent
camostat mesylate	[no description available]	low	0	0	methanesulfonate salt	anti-inflammatory agent; anticoronaviral agent; antifibrinolytic drug; antihypertensive agent; antineoplastic agent; antiviral agent; serine protease inhibitor
fluprostenol	[no description available]	low	0	0	(trifluoromethyl)benzenes; hydroxy monocarboxylic acid; prostaglandins Falpha	abortifacient; antiglaucoma drug; antihypertensive agent; female contraceptive drug; prostaglandin receptor agonist
spirapril	[no description available]	medium	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
lisinopril	[no description available]	low	0	0	hydrate	antihypertensive agent
trandolaprilat	[no description available]	medium	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
imidapril	[no description available]	medium	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]	medium	0	0	dicarboxylic acid; dipeptide; imidazolidines; N-acylurea; secondary amino compound	antihypertensive agent; drug metabolite; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor
aliskiren	[no description available]	low	0	0	monocarboxylic acid amide; monomethoxybenzene	antihypertensive agent
phxa 85	[no description available]	low	0	0	hydroxy monocarboxylic acid; prostaglandins Falpha	antiglaucoma drug; antihypertensive agent; EC 4.2.1.1 (carbonic anhydrase) inhibitor
beraprost	[no description available]	medium	0	0	enyne; monocarboxylic acid; organic heterotricyclic compound; secondary alcohol; secondary allylic alcohol	anti-inflammatory agent; antihypertensive agent; platelet aggregation inhibitor; prostaglandin receptor agonist; vasodilator agent
l 671152	[no description available]	low	0	0	hydrochloride; organoammonium salt	antiglaucoma drug; antihypertensive agent; EC 4.2.1.1 (carbonic anhydrase) inhibitor
u 62840	[no description available]	low	0	0	carbotricyclic compound; carboxylic acid	antihypertensive agent; cardiovascular drug; human blood serum metabolite; platelet aggregation inhibitor; vasodilator agent; vitamin K antagonist
grayanotoxin i	[no description available]	medium	0	0	acetate ester; pentol; secondary alcohol; tertiary alcohol; tetracyclic diterpenoid	antihypertensive agent; metabolite; neuromuscular agent; phytotoxin
2-hydroxy-9-cis-octadecenoic acid	[no description available]	low	0	0	2-hydroxy fatty acid; hydroxy monounsaturated fatty acid; long-chain fatty acid	antihypertensive agent; antineoplastic agent; apoptosis inducer
pratosartan	[no description available]	low	0	0	biphenylyltetrazole	antihypertensive agent
bay 58-2667	[no description available]	low	0	0	aromatic ether; benzoic acids; dicarboxylic acid; tertiary amino compound	antihypertensive agent; soluble guanylate cyclase activator; vasodilator agent
bay 63-2521	[no description available]	low	0	0	aminopyrimidine; carbamate ester; organofluorine compound; pyrazolopyridine	antihypertensive agent; soluble guanylate cyclase activator
hu 308	[no description available]	low	0	0	aromatic ether; bridged compound; carbobicyclic compound; primary allylic alcohol; synthetic cannabinoid	anti-inflammatory agent; antihypertensive agent; apoptosis inhibitor; bone density conservation agent; CB2 receptor agonist
bay 60-4552	[no description available]	low	0	0	aminopyrimidine; carbamate ester; monofluorobenzenes; pyrazolopyridine	antihypertensive agent; drug metabolite; soluble guanylate cyclase activator; vasodilator agent
macitentan	[no description available]	low	0	0	aromatic ether; organobromine compound; pyrimidines; ring assembly; sulfamides	antihypertensive agent; endothelin receptor antagonist; orphan drug
beraprost sodium	[no description available]	low	0	0	organic sodium salt	anti-inflammatory agent; antihypertensive agent; platelet aggregation inhibitor; prostaglandin receptor agonist; vasodilator agent
sodium nitrite	[no description available]	low	0	0	inorganic sodium salt; nitrite salt	antidote to cyanide poisoning; antihypertensive agent; antimicrobial food preservative; food antioxidant; poison
apelin-13 peptide	[no description available]	low	0	0	oligopeptide	antihypertensive agent; autophagy inhibitor; biomarker; human metabolite; neuroprotective agent
act-132577	[no description available]	low	0	0	aromatic ether; organobromine compound; pyrimidines; sulfamides	antihypertensive agent; drug metabolite; endothelin receptor antagonist; xenobiotic metabolite
cleistanthin	[no description available]	low	0	0	cleistanthins; xylose derivative	alpha-adrenergic antagonist; antihypertensive agent; diuretic
vericiguat	[no description available]	low	0	0	aminopyrimidine; carbamate ester; organofluorine compound; pyrazolopyridine	antihypertensive agent; soluble guanylate cyclase activator; vasodilator agent
angiotensin i	[no description available]	low	0	0	angiotensin; peptide zwitterion	antihypertensive agent; cardioprotective agent; human metabolite; rat metabolite
praliciguat	[no description available]	medium	0	0	aminopyrimidine; isoxazoles; monofluorobenzenes; organofluorine compound; pyrazoles; secondary amino compound; tertiary alcohol	anti-inflammatory agent; antihypertensive agent; soluble guanylate cyclase activator; vasodilator agent
tak 491	[no description available]	low	0	0	1,2,4-oxadiazole; aromatic ether; benzimidazoles; carboxylic ester; cyclic carbonate ester; dioxolane	angiotensin receptor antagonist; antihypertensive agent; prodrug
esatenolol	[no description available]	low	0	0	atenolol	beta-adrenergic antagonist
levobunolol hydrochloride	[no description available]	low	0	0	hydrochloride	antiglaucoma drug; beta-adrenergic antagonist
icatibant	[no description available]	low	0	0	oligopeptide	beta-adrenergic antagonist; bradykinin receptor antagonist; peptidomimetic
monoisopropanolamine	[no description available]	low	0	0	amino alcohol; secondary alcohol	Escherichia coli metabolite
2,3-butylene glycol	[no description available]	low	0	0	butanediol; glycol; secondary alcohol
isocitric acid	[no description available]	low	0	0	secondary alcohol; tricarboxylic acid	fundamental metabolite
menthol	[no description available]	low	0	0	p-menthane monoterpenoid; secondary alcohol	volatile oil component
chlorphenesin carbamate	[no description available]	low	0	0	carbamate ester; monochlorobenzenes; secondary alcohol	muscle relaxant
cyclandelate	[no description available]	low	0	0	carboxylic ester; secondary alcohol	vasodilator agent
1-phenyl-2-palmitoylamino-3-morpholino-1-propanol	[no description available]	low	0	0	benzyl alcohols; fatty amide; morpholines; secondary alcohol; tertiary amino compound
formoterol fumarate	[no description available]	low	0	0	formamides; phenols; phenylethanolamines; secondary alcohol; secondary amino compound
mefloquine hydrochloride	[no description available]	low	0	0	organofluorine compound; piperidines; quinolines; secondary alcohol
midodrine	[no description available]	low	0	0	amino acid amide; aromatic ether; secondary alcohol	alpha-adrenergic agonist; prodrug; sympathomimetic agent; vasoconstrictor agent
2-butanol	[no description available]	low	0	0	secondary alcohol
benzohydrol	[no description available]	low	0	0	benzyl alcohols; secondary alcohol	bacterial xenobiotic metabolite; human urinary metabolite; human xenobiotic metabolite; rat metabolite
1,3-dichloro-2-propanol	[no description available]	low	0	0	organochlorine compound; secondary alcohol	cross-linking reagent; protic solvent
ethyl lactate	[no description available]	low	0	0	ethyl ester; lactate ester; secondary alcohol	metabolite
12-hydroxy stearic acid	[no description available]	low	0	0	hydroxyoctadecanoic acid; secondary alcohol	bacterial xenobiotic metabolite; plant metabolite
cyclohexanol	[no description available]	low	0	0	cyclohexanols; secondary alcohol	solvent
diisopropanolamine	[no description available]	low	0	0	aminodiol; secondary alcohol; secondary amino compound	buffer; emulsifier; surfactant
3,3,5-trimethylcyclohexanol	[no description available]	low	0	0	cyclohexanols; secondary alcohol	EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor
2-methyl-5-(1-methylethenyl)cyclohexanol	[no description available]	low	0	0	p-menthane monoterpenoid; secondary alcohol	acaricide; plant metabolite; volatile oil component
2-hexanol	[no description available]	low	0	0	hexanol; secondary alcohol	human metabolite; plant metabolite; semiochemical
2-nonanol	[no description available]	low	0	0	nonanol; secondary alcohol	bacterial metabolite; flavouring agent; pheromone; plant metabolite; rat metabolite; volatile oil component
ethyl mandelate	[no description available]	low	0	0	ethyl ester; secondary alcohol
hexafluoroisopropanol	[no description available]	low	0	0	organofluorine compound; secondary alcohol	drug metabolite
3-quinuclidinol	[no description available]	low	0	0	quinuclidines; secondary alcohol; tertiary amine
2-undecanol	[no description available]	low	0	0	secondary alcohol; undecanol	animal metabolite; flavouring agent; pheromone; plant metabolite; volatile oil component
2,5-hexanediol	[no description available]	low	0	0	glycol; secondary alcohol
2-octanol	[no description available]	low	0	0	octanol; secondary alcohol	plant metabolite; volatile oil component
sulcatol	[no description available]	low	0	0	secondary alcohol	pheromone
1-indanol	[no description available]	low	0	0	aromatic alcohol; indanes; secondary alcohol	xenobiotic
helenalin	[no description available]	low	0	0	cyclic ketone; gamma-lactone; organic heterotricyclic compound; secondary alcohol; sesquiterpene lactone	anti-inflammatory agent; antineoplastic agent; metabolite; plant metabolite
1-chloro-2-propanol	[no description available]	low	0	0	organochlorine compound; secondary alcohol
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
diisopropanolnitrosamine	[no description available]	low	0	0	diol; nitrosamine; secondary alcohol	carcinogenic agent
triadimenol	[no description available]	low	0	0	aromatic ether; conazole fungicide; hemiaminal ether; monochlorobenzenes; secondary alcohol; triazole fungicide	antifungal agrochemical; EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor; xenobiotic metabolite
st 1059	[no description available]	low	0	0	aromatic ether; primary amino compound; secondary alcohol	alpha-adrenergic agonist; sympathomimetic agent; vasoconstrictor agent
ractopamine	[no description available]	low	0	0	benzyl alcohols; polyphenol; secondary alcohol; secondary amino compound
lisofylline	[no description available]	low	0	0	dimethylxanthine; secondary alcohol
eliprodil	[no description available]	low	0	0	monochlorobenzenes; monofluorobenzenes; piperidines; secondary alcohol; tertiary amino compound
calanolide a	[no description available]	low	0	0	cyclic ether; delta-lactone; organic heterotetracyclic compound; secondary alcohol	HIV-1 reverse transcriptase inhibitor; plant metabolite
16-hydroxytestosterone	[no description available]	low	0	0	16alpha-hydroxy steroid; 17beta-hydroxy steroid; 3-oxo-Delta(4) steroid; androstanoid; C19-steroid; diol; secondary alcohol	androgen
secnidazole	[no description available]	low	0	0	C-nitro compound; imidazoles; secondary alcohol	epitope
zaluzanin C	[no description available]	low	0	0	gamma-lactone; guaiane sesquiterpenoid; organic heterotricyclic compound; secondary alcohol; sesquiterpene lactone	EC 1.14.13.39 (nitric oxide synthase) inhibitor; metabolite
beta-amyrin	[no description available]	low	0	0	pentacyclic triterpenoid; secondary alcohol	Aspergillus metabolite; plant metabolite
alpha-amyrin	[no description available]	low	0	0	pentacyclic triterpenoid; secondary alcohol
mandelamide	[no description available]	low	0	0	benzyl alcohols; monocarboxylic acid amide; secondary alcohol
fluoren-9-ol	[no description available]	low	0	0	hydroxyfluorenes; secondary alcohol	animal metabolite
1-cyano-2-hydroxy-3-butene	[no description available]	low	0	0	secondary alcohol
bitertanol	[no description available]	low	0	0	aromatic ether; biphenyls; secondary alcohol; triazoles
taraxerol	[no description available]	low	0	0	pentacyclic triterpenoid; secondary alcohol	metabolite
4,4'-oxydi-2-butanol	[no description available]	low	0	0	secondary alcohol
lactamide	[no description available]	low	0	0	monocarboxylic acid amide; secondary alcohol
sporidesmin	[no description available]	low	0	0	aromatic ether; cyclic ketone; diketone; organic disulfide; organic heteropentacyclic compound; organochlorine compound; secondary alcohol; tertiary alcohol; tertiary amino compound	mycotoxin; Wnt signalling activator
erythrodiol	[no description available]	low	0	0	diol; pentacyclic triterpenoid; primary alcohol; secondary alcohol	plant metabolite
6,6-dimethyl-2-methylenebicyclo(3.1.1)heptan-3-ol	[no description available]	low	0	0	carbobicyclic compound; pinane monoterpenoid; secondary alcohol	GABA modulator; mouse metabolite; plant metabolite; volatile oil component
4-(methylnitrosamino)-1-(3-pyridyl)-1-butan-1-ol	[no description available]	low	0	0	nitrosamine; pyridines; secondary alcohol	biomarker; carcinogenic agent; human urinary metabolite
4-hydroxydebrisoquin	[no description available]	low	0	0	carboxamidine; isoquinolines; secondary alcohol	metabolite
tabtoxin	[no description available]	low	0	0	dipeptide; L-threonine derivative; monobactam; secondary alcohol	bacterial metabolite; toxin
florfenicol	[no description available]	low	0	0	organochlorine compound; organofluorine compound; secondary alcohol; secondary carboxamide; sulfone	antimicrobial agent
megestrol acetate	[no description available]	low	0	0	bridged compound; organic heterotetracyclic compound; secondary alcohol; sesquiterpene lactone; spiro compound; tertiary alcohol; tetrol	GABA antagonist; neurotoxin; phytogenic insecticide; plant metabolite
paliperidone	[no description available]	low	0	0	1,2-benzoxazoles; heteroarylpiperidine; organofluorine compound; pyridopyrimidine; secondary alcohol
taraxasterol	[no description available]	low	0	0	pentacyclic triterpenoid; secondary alcohol	anti-inflammatory agent; metabolite
cubebin	[no description available]	low	0	0	benzodioxoles; cyclic acetal; lactol; lignan; secondary alcohol	analgesic; anti-inflammatory agent; antimicrobial agent; histamine antagonist; plant metabolite; trypanocidal drug
bw 245c	[no description available]	low	0	0	imidazolidine-2,4-dione; monocarboxylic acid; secondary alcohol
conduritol b	[no description available]	low	0	0	cyclitol; secondary alcohol; tetrol
withanolide d	[no description available]	low	0	0	20-hydroxy steroid; 4-hydroxy steroid; delta-lactone; enone; epoxy steroid; ergostanoid; secondary alcohol; tertiary alcohol; withanolide	antineoplastic agent
ml 236a	[no description available]	low	0	0	2-pyranones; carbobicyclic compound; hexahydronaphthalenes; polyketide; secondary alcohol	antiatherosclerotic agent; anticholesteremic drug; antilipemic drug; antimicrobial agent; EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor; fungal metabolite
corynoline	[no description available]	low	0	0	benzophenanthridine alkaloid; cyclic acetal; isoquinolines; organic heterohexacyclic compound; secondary alcohol	antineoplastic agent; EC 3.1.1.7 (acetylcholinesterase) inhibitor; hepatoprotective agent; metabolite
fumagillol	[no description available]	low	0	0	secondary alcohol; sesquiterpenoid; spiro-epoxide	antimicrobial agent
lupeol	[no description available]	low	0	0	pentacyclic triterpenoid; secondary alcohol	anti-inflammatory drug; plant metabolite
withaferin a	[no description available]	low	0	0	27-hydroxy steroid; 4-hydroxy steroid; delta-lactone; enone; epoxy steroid; ergostanoid; primary alcohol; secondary alcohol; withanolide	antineoplastic agent; apoptosis inducer
2-hydroxypropylphosphonic acid	[no description available]	low	0	0	phosphonic acids; secondary alcohol	mouse metabolite
xv 638	[no description available]	low	0	0	1,3-thiazoles; benzamides; diazepanone; diol; secondary alcohol; secondary carboxamide; ureas	HIV protease inhibitor
hippeastrine	[no description available]	low	0	0	delta-lactone; indole alkaloid; organic heteropentacyclic compound; secondary alcohol	antineoplastic agent; metabolite
decursinol	[no description available]	low	0	0	cyclic ether; delta-lactone; organic heterotricyclic compound; secondary alcohol	analgesic; antineoplastic agent; EC 3.1.1.7 (acetylcholinesterase) inhibitor; metabolite
lactucin	[no description available]	low	0	0	azulenofuran; cyclic terpene ketone; enone; primary alcohol; secondary alcohol; sesquiterpene lactone	antimalarial; plant metabolite; sedative
yersiniabactin	[no description available]	low	0	0	monocarboxylic acid; phenols; secondary alcohol; thiazolidines	bacterial metabolite; siderophore
prostaglandin h2	[no description available]	low	0	0	olefinic compound; oxylipin; prostaglandins H; secondary alcohol	mouse metabolite
(north)-methanocarbathymidine	[no description available]	low	0	0	C-glycosyl pyrimidine; carbobicyclic compound; primary alcohol; pyrimidone; secondary alcohol
costatolide	[no description available]	low	0	0	cyclic ether; delta-lactone; organic heterotetracyclic compound; secondary alcohol	HIV-1 reverse transcriptase inhibitor; plant metabolite
pf 1163a	[no description available]	low	0	0	aromatic ether; lactam; macrolide antibiotic; secondary alcohol	antifungal agent; Penicillium metabolite
tiamulin	[no description available]	low	0	0	carbotricyclic compound; carboxylic ester; cyclic ketone; organic sulfide; secondary alcohol; semisynthetic derivative; tertiary amino compound; tetracyclic diterpenoid	antibacterial drug
wiskostatin	[no description available]	low	0	0	carbazoles; organobromine compound; secondary alcohol; tertiary amino compound
galanal a	[no description available]	low	0	0	secondary alcohol
brl 15572	[no description available]	low	0	0	monochlorobenzenes; N-alkylpiperazine; N-arylpiperazine; secondary alcohol	geroprotector; serotonergic antagonist
australifungin	[no description available]	low	0	0	carbobicyclic compound; enol; enone; secondary alcohol	antifungal agent; EC 2.3.1.24 (sphingosine N-acyltransferase) inhibitor; HIV-1 integrase inhibitor; metabolite
bryostatin 1	[no description available]	low	0	0	acetate ester; bryostatins; cyclic hemiketal; enoate ester; methyl ester; organic heterotetracyclic compound; secondary alcohol	alpha-secretase activator; anti-HIV-1 agent; antineoplastic agent; marine metabolite; protein kinase C agonist
cholecalciferol	[no description available]	low	0	0	D3 vitamins; hydroxy seco-steroid; seco-cholestane; secondary alcohol; steroid hormone	geroprotector; human metabolite
leukotriene e4	[no description available]	low	0	0	amino dicarboxylic acid; L-cysteine thioether; leukotriene; non-proteinogenic L-alpha-amino acid; secondary alcohol
9-deoxy-9,10-didehydro-12,13-didehydro-13,14-dihydroprostaglandin d2	[no description available]	low	0	0	prostaglandins J; secondary alcohol	antineoplastic agent; antiviral agent
previtamin d(3)	[no description available]	low	0	0	D3 vitamins; hydroxy seco-steroid; seco-cholestane; secondary alcohol	human metabolite
azadirachtin	[no description available]	low	0	0	acetate ester; azadirachtin; cyclic hemiketal; enoate ester; epoxide; methyl ester; organic heterotetracyclic compound; secondary alcohol; tertiary alcohol	hepatoprotective agent
strigol	[no description available]	low	0	0	indenofuran; secondary alcohol; strigolactone
eupatolide	[no description available]	low	0	0	gamma-lactone; germacranolide; homoallylic alcohol; secondary alcohol	antineoplastic agent; plant metabolite
l 683590	[no description available]	low	0	0	ether; lactol; macrolide; secondary alcohol	antifungal agent; bacterial metabolite; immunosuppressive agent
17-phenyltrinorprostaglandin e2	[no description available]	low	0	0	alicyclic ketone; beta-hydroxy ketone; hydroxy monocarboxylic acid; olefinic compound; oxo monocarboxylic acid; prostanoid; secondary alcohol	human metabolite; prostaglandin receptor agonist
2,3-dinor-6-ketoprostaglandin f1alpha	[no description available]	low	0	0	4-oxo monocarboxylic acid; prostanoid; secondary alcohol	metabolite
8-isoprostaglandin e2	[no description available]	low	0	0	cyclic ketone; diol; prostanoid; secondary alcohol	bronchoconstrictor agent; human metabolite; rat metabolite; vasoconstrictor agent
sirolimus	[no description available]	low	0	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
calcipotriene	[no description available]	low	0	0	cyclopropanes; hydroxy seco-steroid; seco-cholestane; secondary alcohol; triol	antipsoriatic; drug allergen
bay u9773	[no description available]	low	0	0	benzoic acids; dicarboxylic acid; organic sulfide; polyunsaturated fatty acid; secondary alcohol	leukotriene antagonist
andrographolide	[no description available]	low	0	0	carbobicyclic compound; gamma-lactone; labdane diterpenoid; primary alcohol; secondary alcohol	anti-HIV agent; anti-inflammatory drug; antineoplastic agent; metabolite
oridonin	[no description available]	low	0	0	cyclic hemiketal; enone; ent-kaurane diterpenoid; organic heteropentacyclic compound; secondary alcohol	angiogenesis inhibitor; anti-asthmatic agent; antibacterial agent; antineoplastic agent; apoptosis inducer; plant metabolite
lasalocid	[no description available]	low	0	0	beta-hydroxy ketone; monocarboxylic acid; monohydroxybenzoic acid; oxanes; oxolanes; polyether antibiotic; secondary alcohol; tertiary alcohol	bacterial metabolite; coccidiostat; ionophore
pederin	[no description available]	low	0	0	cyclic ketal; diol; oxanes; polyketide; secondary alcohol; secondary carboxamide	antimitotic; antineoplastic agent; bacterial metabolite; vesicant
streptogramin a	[no description available]	low	0	0	1,3-oxazoles; cyclic ketone; enamide; lactam; macrolide antibiotic; macrolide; pyrroline; secondary alcohol; secondary carboxamide; tertiary carboxamide	antibacterial drug; Mycoplasma genitalium metabolite
benanomicin b	[no description available]	low	0	0	aromatic ether; disaccharide derivative; L-alanine derivative; polyketide; polyphenol; pradimicin; secondary alcohol
pradimicin b	[no description available]	low	0	0	aromatic ether; L-alanine derivative; monosaccharide derivative; polyketide; polyphenol; pradimicin; secondary alcohol
poricoic acid a	[no description available]	low	0	0	dicarboxylic acid; secondary alcohol; tricyclic triterpenoid	fungal metabolite
poricoic acid g	[no description available]	low	0	0	dicarboxylic acid; secondary alcohol; tricyclic triterpenoid	fungal metabolite
pradimicin a	[no description available]	low	0	0	aromatic ether; carboxylic acid; disaccharide derivative; L-alanine derivative; p-quinones; polyphenol; pradimicin; secondary alcohol
uniconazole	[no description available]	low	0	0	monochlorobenzenes; secondary alcohol; triazoles
diniconazole	[no description available]	low	0	0	dichlorobenzene; olefinic compound; secondary alcohol; triazoles
lumefantrine	[no description available]	low	0	0	fluorenes; monochlorobenzenes; secondary alcohol; tertiary amine	antimalarial
bryostatin 2	[no description available]	low	0	0	bryostatins; cyclic hemiketal; enoate ester; methyl ester; organic heterotetracyclic compound; secondary alcohol	antineoplastic agent; marine metabolite; protein kinase C agonist
terpestacin	[no description available]	low	0	0	secondary alcohol
chaetoviridin a	[no description available]	low	0	0	azaphilone; beta-hydroxy ketone; enone; gamma-lactone; organic heterotricyclic compound; organochlorine compound; secondary alcohol	antifungal agent; Chaetomium metabolite
ro 25-6981	[no description available]	low	0	0	benzenes; phenols; piperidines; secondary alcohol; tertiary amino compound	anticonvulsant; antidepressant; neuroprotective agent; NMDA receptor antagonist
yunaconitine	[no description available]	low	0	0	acetate ester; aromatic ether; benzoate ester; bridged compound; diterpene alkaloid; organic heteropolycyclic compound; polyether; secondary alcohol; tertiary alcohol; tertiary amino compound	antifeedant; human urinary metabolite; phytotoxin; plant metabolite; xenobiotic
laulimalide	[no description available]	low	0	0	carboxylic ester; epoxide; macrolide; secondary alcohol; secondary allylic alcohol	animal metabolite; antimitotic; antineoplastic agent; marine metabolite; microtubule-stabilising agent
indacaterol	[no description available]	low	0	0	indanes; monohydroxyquinoline; quinolone; secondary alcohol; secondary amino compound	beta-adrenergic agonist; bronchodilator agent
fr 148083	[no description available]	low	0	0	aromatic ether; macrolide; phenols; secondary alcohol; secondary alpha-hydroxy ketone	antibacterial agent; antineoplastic agent; metabolite; NF-kappaB inhibitor
tmc-95a	[no description available]	low	0	0	indoles; lactam; macrocycle; phenols; secondary alcohol; tertiary alcohol	antimicrobial agent; antineoplastic agent; bacterial metabolite; fungal metabolite; proteasome inhibitor
solabegron	[no description available]	low	0	0	carboxybiphenyl; monochlorobenzenes; secondary alcohol; secondary amino compound; substituted aniline	beta-adrenergic agonist
monacolin j	[no description available]	low	0	0	2-pyranones; carbobicyclic compound; hexahydronaphthalenes; polyketide; secondary alcohol	antimicrobial agent; EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor; fungal metabolite
ustiloxin b	[no description available]	low	0	0	aromatic ether; heterodetic cyclic peptide; macrocycle; phenols; secondary alcohol; secondary carboxamide; sulfoxide	Aspergillus metabolite; microtubule-destabilising agent; mycotoxin
glutinol	[no description available]	low	0	0	pentacyclic triterpenoid; secondary alcohol
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
manassantin b	[no description available]	low	0	0	benzodioxoles; dimethoxybenzene; lignan; oxolanes; secondary alcohol	antineoplastic agent; metabolite
tmc-95b	[no description available]	low	0	0	indoles; lactam; macrocycle; phenols; secondary alcohol; tertiary alcohol	antimicrobial agent; antineoplastic agent; fungal metabolite; proteasome inhibitor
ossamycin	[no description available]	low	0	0	cyclic hemiketal; macrolide antibiotic; organic heterotetracyclic compound; secondary alcohol; spiroketal; tertiary alcohol	antineoplastic agent; bacterial metabolite
2,3-dihydro-3beta-methoxy withaferin A	[no description available]	low	0	0	27-hydroxy steroid; 4-hydroxy steroid; delta-lactone; epoxy steroid; ergostanoid; primary alcohol; secondary alcohol; withanolide	metabolite; plant metabolite
migrastatin	[no description available]	low	0	0	ether; macrolide antibiotic; piperidones; secondary alcohol	antineoplastic agent; metabolite
allobetulinol	[no description available]	low	0	0	cyclic ether; secondary alcohol; triterpenoid
brivanib	[no description available]	low	0	0	aromatic ether; diether; fluoroindole; pyrrolotriazine; secondary alcohol	angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; drug metabolite; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; fibroblast growth factor receptor antagonist
alpha-onocerin	[no description available]	low	0	0	diol; olefinic compound; secondary alcohol; triterpenoid	plant metabolite
olodaterol	[no description available]	low	0	0	aromatic ether; benzoxazine; phenols; secondary alcohol; secondary amino compound	beta-adrenergic agonist; bronchodilator agent
cortistatin a	[no description available]	low	0	0	cortistatins; diol; secondary alcohol
amrubicinol	[no description available]	low	0	0	diastereoisomeric mixture; quinone; secondary alcohol; tetracenes	antineoplastic agent; apoptosis inducer; topoisomerase II inhibitor
cytotrienin a	[no description available]	low	0	0	cyclopropanecarboxylate ester; ether; hydroquinones; lactam; macrocycle; secondary alcohol	antibacterial agent; antimicrobial agent; antineoplastic agent; apoptosis inducer; metabolite
pyrostatin a	[no description available]	low	0	0	1,4,5,6-tetrahydropyrimidines; carboxamidine; iminium betaine; monocarboxylic acid; secondary alcohol
oplodiol	[no description available]	low	0	0	carbobicyclic compound; octahydronaphthalenes; secondary alcohol; sesquiterpenoid; tertiary alcohol	plant metabolite
simalikalactone D	[no description available]	low	0	0	cyclic ether; delta-lactone; enone; organic heteropentacyclic compound; quassinoid; secondary alcohol; secondary alpha-hydroxy ketone; triol	antimalarial; antineoplastic agent; antiviral agent; metabolite
monacolin l	[no description available]	low	0	0	2-pyranones; hexahydronaphthalenes; polyketide; secondary alcohol	anticholesteremic drug; Aspergillus metabolite; EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor
2,3-dihydrowithaferin A	[no description available]	low	0	0	27-hydroxy steroid; 4-hydroxy steroid; delta-lactone; epoxy steroid; ergostanoid; primary alcohol; secondary alcohol; withanolide	plant metabolite
adonixanthin	[no description available]	low	0	0	carotenone; cyclic ketone; secondary alcohol	algal metabolite; animal metabolite; antineoplastic agent; bacterial metabolite; marine metabolite; plant metabolite
3'-hydroxyechinenone	[no description available]	low	0	0	carotenone; enone; secondary alcohol	bacterial metabolite; biological pigment; cofactor
tubocapsanolide a	[no description available]	low	0	0	4-hydroxy steroid; delta-lactone; enone; epoxy steroid; ergostanoid; secondary alcohol; withanolide	antineoplastic agent; NF-kappaB inhibitor
pyranonigrin a	[no description available]	low	0	0	cyclic ketone; enol; gamma-lactam; pyranopyrrole; secondary alcohol	antioxidant; Aspergillus metabolite; marine metabolite
benzoylaconine	[no description available]	low	0	0	benzoate ester; bridged compound; diterpene alkaloid; organic heteropolycyclic compound; polyether; secondary alcohol; tertiary alcohol; tertiary amino compound; tetrol	phytotoxin; plant metabolite
tricin 4'-o-(threo-beta-guaiacylglyceryl) ether	[no description available]	low	0	0	dimethoxybenzene; flavonolignan; polyphenol; primary alcohol; secondary alcohol	plant metabolite
lucidenic acid n	[no description available]	low	0	0	cyclic terpene ketone; dioxo monocarboxylic acid; secondary alcohol; tetracyclic triterpenoid	antineoplastic agent; EC 3.1.1.8 (cholinesterase) inhibitor; metabolite
deoxyaconitine	[no description available]	low	0	0	acetate ester; benzoate ester; bridged compound; diol; diterpene alkaloid; organic heteropolycyclic compound; polyether; secondary alcohol; tertiary amino compound	plant metabolite
4'-epichaetoviridin A	[no description available]	low	0	0	azaphilone; beta-hydroxy ketone; enone; gamma-lactone; organic heterotricyclic compound; organochlorine compound; secondary alcohol	Chaetomium metabolite
eliglustat	[no description available]	low	0	0	benzodioxine; carboxamide; N-alkylpyrrolidine; secondary alcohol	EC 2.4.1.80 (ceramide glucosyltransferase) inhibitor
borrelidin	[no description available]	low	0	0	aliphatic nitrile; diol; macrolide; monocarboxylic acid; secondary alcohol	antifungal agent; antimalarial; antimicrobial agent; antineoplastic agent; apoptosis inducer; bacterial metabolite
aspergillide b	[no description available]	low	0	0	bridged compound; cyclic ether; macrolide; secondary alcohol	antineoplastic agent; Aspergillus metabolite
benzoylmesaconine	[no description available]	low	0	0	benzoate ester; bridged compound; diterpene alkaloid; organic heteropolycyclic compound; polyether; secondary alcohol; tertiary alcohol; tertiary amino compound; tetrol	analgesic; antiinfective agent; plant metabolite
papuamide b	[no description available]	low	0	0	cyclodepsipeptide; olefinic compound; secondary alcohol; tertiary alcohol	anti-HIV-1 agent; antineoplastic agent; marine metabolite
albiflorin	[no description available]	low	0	0	benzoate ester; beta-D-glucoside; bridged compound; gamma-lactone; monoterpene glycoside; secondary alcohol	neuroprotective agent; plant metabolite
antroquinonol d	[no description available]	low	0	0	enol ether; enone; secondary alcohol	antineoplastic agent; fungal metabolite
bacillaene	[no description available]	low	0	0	enamine; monocarboxylic acid amide; polyene antibiotic; polyketide; secondary alcohol	antibacterial agent; antimicrobial agent; bacterial metabolite
fumonisin b4	[no description available]	low	0	0	diester; fumonisin; primary amino compound; secondary alcohol	Aspergillus metabolite
cay 10580	[no description available]	low	0	0	hydroxy monocarboxylic acid; pyrrolidin-2-ones; secondary alcohol	prostaglandin receptor agonist
debromoaplysiatoxin	[no description available]	low	0	0	aplysiatoxins; cyclic hemiketal; ether; organic heterotricyclic compound; phenols; secondary alcohol; spiroketal	algal metabolite; carcinogenic agent; cyanotoxin; marine metabolite; protein kinase C agonist
aplysiatoxin	[no description available]	low	0	0	aplysiatoxins; bromophenol; cyclic hemiketal; ether; organic heterotricyclic compound; secondary alcohol; spiroketal	algal metabolite; carcinogenic agent; cyanotoxin; marine metabolite; protein kinase C agonist
eurycomanone	[no description available]	low	0	0	cyclic ether; delta-lactone; enone; organic heteropentacyclic compound; pentol; quassinoid; secondary alcohol; secondary alpha-hydroxy ketone; tertiary alcohol	antimalarial; antineoplastic agent; metabolite
crambescidin 800	[no description available]	low	0	0	alkaloid; carboxylic ester; guanidines; monocarboxylic acid amide; organic heteropentacyclic compound; primary amino compound; secondary alcohol; spiro compound	anti-HIV-1 agent; anti-HSV-1 agent; antimalarial; marine metabolite
afidopyropen	[no description available]	low	0	0	cyclopropanecarboxylate ester; organic heterotetracyclic compound; pyridines; secondary alcohol	agrochemical; insecticide; TRPV channel modulator
orobanchol	[no description available]	low	0	0	indenofuran; secondary alcohol; strigolactone	plant metabolite
asperfuranone	[no description available]	low	0	0	2-benzofurans; cyclic ketone; diol; polyketide; secondary alcohol; tertiary alcohol; tertiary alpha-hydroxy ketone	antineoplastic agent; fungal metabolite
aspergillide a	[no description available]	low	0	0	bridged compound; cyclic ether; macrolide; secondary alcohol	antineoplastic agent; Aspergillus metabolite
capilliposide b	[no description available]	low	0	0	alpha-L-arabinopyranoside; bridged compound; cyclic ether; diol; hexacyclic triterpenoid; hexanoate ester; lactol; secondary alcohol; tetrasaccharide derivative; triterpenoid saponin	antineoplastic agent; plant metabolite
myriaporone 3	[no description available]	low	0	0	beta-hydroxy ketone; epoxide; lactol; oxanes; primary alcohol; secondary alcohol	antineoplastic agent; metabolite
BDA-366	[no description available]	low	0	0	anthraquinone; epoxide; secondary alcohol; secondary amino compound; tertiary amino compound	antineoplastic agent; apoptosis inducer
cyclooctatin	[no description available]	low	0	0	carbotricyclic compound; diterpenoid; primary alcohol; secondary alcohol; tertiary alcohol	bacterial metabolite; EC 3.1.1.5 (lysophospholipase) inhibitor
chrysogine	[no description available]	low	0	0	cyclic amide; quinazoline alkaloid; quinazolines; secondary alcohol; secondary amide	Aspergillus metabolite; biological pigment; marine metabolite
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
glafenine	[no description available]	low	0	0	aminoquinoline; carboxylic ester; glycol; organochlorine compound; secondary amino compound	inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug
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
oxamniquine	[no description available]	low	0	0	aromatic primary alcohol; C-nitro compound; quinolines; secondary amino compound
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
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
benzonatate	[no description available]	low	0	0	benzoate ester; secondary amino compound; substituted aniline	anaesthetic; antitussive
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
isometheptene	[no description available]	low	0	0	secondary amino compound
n-methylaspartate	[no description available]	low	0	0	amino dicarboxylic acid; D-alpha-amino acid; D-aspartic acid derivative; secondary amino compound	neurotransmitter 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
amineptin	[no description available]	low	0	0	amino acid; carbocyclic fatty acid; carbotricyclic compound; secondary amino compound	antidepressant; dopamine uptake inhibitor
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
temafloxacin	[no description available]	low	0	0	amino acid; monocarboxylic acid; N-arylpiperazine; organofluorine compound; quinolone antibiotic; quinolone; secondary amino compound; tertiary 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
2-(3,4-dimethoxyphenyl)-5-amino-2-isopropylvaleronitrile	[no description available]	low	0	0	dimethoxybenzene; nitrile; secondary amino compound	drug metabolite; marine xenobiotic metabolite
phenylisopropyladenosine	[no description available]	low	0	0	aromatic amine; benzenes; hydrocarbyladenosine; purine nucleoside; secondary amino compound	adenosine A1 receptor agonist; neuroprotective agent
norverapamil	[no description available]	low	0	0	aromatic ether; nitrile; polyether; secondary amino compound
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
tafenoquine	[no description available]	low	0	0	(trifluoromethyl)benzenes; aminoquinoline; aromatic ether; primary amino compound; secondary amino compound
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
vatalanib	[no description available]	low	0	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
cinacalcet	[no description available]	low	0	0	(trifluoromethyl)benzenes; naphthalenes; secondary amino compound	calcimimetic; P450 inhibitor
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
demecolcine	[no description available]	low	0	0	alkaloid; secondary amino compound	antineoplastic agent; microtubule-destabilising 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
ergonovine	[no description available]	low	0	0	ergot alkaloid; monocarboxylic acid amide; organic heterotetracyclic compound; primary alcohol; secondary amino compound; tertiary amino compound	diagnostic agent; fungal metabolite; oxytocic; toxin
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
tolfenamic acid	[no description available]	low	0	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
N-benzylquinazolin-4-amine	[no description available]	low	0	0	benzenes; quinazolines; secondary amino compound
s 1033	[no description available]	low	0	0	(trifluoromethyl)benzenes; imidazoles; pyridines; pyrimidines; secondary amino compound; secondary carboxamide	anticoronaviral agent; antineoplastic agent; tyrosine kinase inhibitor
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
5-hydroxydiclofenac	[no description available]	low	0	0	dichlorobenzene; monocarboxylic acid; phenols; secondary amino compound	allergen; drug metabolite
noribogaine	[no description available]	low	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
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
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
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
amocarzine	[no description available]	low	0	0	C-nitro compound; N-methylpiperazine; secondary amino compound; thioureas	antinematodal drug
ximelagatran	[no description available]	low	0	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
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
bis(7)-tacrine	[no description available]	low	0	0	secondary amino compound	apoptosis inhibitor; EC 1.14.13.39 (nitric oxide synthase) inhibitor; EC 3.1.1.7 (acetylcholinesterase) inhibitor; neuroprotective agent
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
cangrelor	[no description available]	low	0	0	adenosine 5'-phosphate; aryl sulfide; nucleoside triphosphate analogue; organochlorine compound; organofluorine compound; secondary amino compound	P2Y12 receptor antagonist; platelet aggregation inhibitor
ticagrelor	[no description available]	low	0	0	aryl sulfide; hydroxyether; organofluorine compound; secondary amino compound; triazolopyrimidines	P2Y12 receptor antagonist; platelet aggregation inhibitor
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
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
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
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
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
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
lrrk2-in1	[no description available]	low	0	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
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
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
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
chrysopine	[no description available]	low	0	0	amino acid opine; carboxamide; delta-lactone; secondary amino compound; spiroketal; triol	plant metabolite
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

Article	Year
Toxicity of beta-blockers in a rat whole embryo culture: concentration-response relationships and tissue concentrations. Archives of toxicology, Volume: 68, Issue: 6	1994
Effect of beta-adrenoceptor blocking drugs, physostigmine, and atropine on the toxicity of doxepin in mice. Medical biology, Volume: 53, Issue: 4	1975
Differential desensitization of functional adrenergic receptors in normal and malignant myeloid cells: relationship to receptor-mediated hormone cytotoxicity. Proceedings of the National Academy of Sciences of the United States of America, Volume: 75, Issue: 4	1978
[information is derived through text-mining from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Article	Year
β-Blockers have differential effects on the murine asthma phenotype. British journal of pharmacology, Volume: 172, Issue: 20	2015
Beta2-adrenoceptor signaling is required for the development of an asthma phenotype in a murine model. Proceedings of the National Academy of Sciences of the United States of America, Feb-17, Volume: 106, Issue: 7	2009
Relationship between desensitization and downregulation of beta-adrenoceptors in cardiac tissues after prolonged in vivo infusion of T-0509, a beta 1-adrenoceptor agonist. Japanese journal of pharmacology, Volume: 73, Issue: 4	1997
Effect of propranolol on beta-adrenoceptors in rat hearts. British journal of pharmacology, Volume: 68, Issue: 1	1980
A toxicological review of beta-adrenergic blockers. Fundamental and applied toxicology : official journal of the Society of Toxicology, Volume: 6, Issue: 3	1986
Effect of epinephrine and alprenolol on ethanol metabolism, liver cell respiration and mitochondrial function. Pharmacology, Volume: 18, Issue: 1	1979
Arrhythmia prophylaxis: Long-term suppressive medication. Circulation, Volume: 52, Issue: 6 Suppl	1975
alpha-Methyldopa and beta-blockers in hypertension--a comparison of their haemodynamic effects. Clinical and experimental pharmacology & physiology. Supplement, Volume: 4	1978
The effect of beta-adrenoreceptive antagonists on the morbidity and mortality in cardiovascular disease. Postgraduate medical journal, Volume: 52, Issue: 614	1976
[information is derived through text-mining from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Article	Year
The duration of action of non-beta 2-adrenoceptor mediated responses to salmeterol. British journal of pharmacology, Volume: 120, Issue: 5	1997
[information is derived through text-mining from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Article	Year
Influence of receptor reserve on beta-adrenoceptor-mediated responses in human lung mast cells. British journal of pharmacology, Volume: 124, Issue: 4	1998
Inhibitory effects of SR 58611A on canine colonic motility: evidence for a role of beta 3-adrenoceptors. British journal of pharmacology, Volume: 114, Issue: 7	1995
Minimal cardiac electrophysiological activity of alprenoxime, a site-activated ocular beta-blocker, in dogs. Life sciences, Volume: 56, Issue: 14	1995
Neonatal rat pinealocytes: typical and atypical characteristics of [125I]iodohydroxybenzylpindolol binding and adenosine 3',5'-monophosphate accumulation. Endocrinology, Volume: 108, Issue: 2	1981
Beta-adrenoreceptor antagonists with multiple pharmacophores: persistent inhibition of rat heart adenylate cyclase. Journal of autonomic pharmacology, Volume: 3, Issue: 3	1983
Differential recovery of beta adrenoreceptor antagonist and agonist high affinity binding sites in the guinea-pig lung after irreversible blockade. The Journal of pharmacology and experimental therapeutics, Volume: 237, Issue: 3	1986
Binding of agonists and antagonists to beta-adrenoceptors in rat vas deferens: relationship to functional response. Naunyn-Schmiedeberg's archives of pharmacology, Volume: 331, Issue: 4	1985
Alprenolol in angina pectoris. A comparative study of the tablet form and slow-release formulation. The Medical journal of Australia, Oct-25, Volume: 2, Issue: 17	1975
Regulation of beta-adrenergic receptors by guanyl-5'-yl imidodiphosphate and other purine nucleotides. The Journal of biological chemistry, Aug-10, Volume: 251, Issue: 15	1976
Propranolol in the treatment of angina: a review. Postgraduate medical journal, Volume: 52 Suppl 4	1976
Twice-daily pindolol and alprenolol in essential hypertension of moderate severity. Annals of clinical research, Volume: 8, Issue: 2	1976
Placebo-controlled, double-blind clinical trial of alprenolol in African hypertensive patients. Current medical research and opinion, Volume: 6, Issue: 5	1979
Long-term clinical experience with atenolol--a new selective beta-1-blocker with few side-effects from the central nervous system. Acta medica Scandinavica, Volume: 205, Issue: 1-2	1979
Pharmacokinetics and pharmacodynamics of alprenolol in the treatment of hypertension. I. Relationship between plasma concentration and adrenergic beta-receptor blockade. European journal of clinical pharmacology, Jun-15, Volume: 10, Issue: 2	1976
[information is derived through text-mining from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

alprenolol

Description

Cross-References

Synonyms (111)

Research Excerpts

Overview

Treatment

Roles (4)

Drug Classes (2)

Pathways (1)

Protein Targets (34)

Potency Measurements

Inhibition Measurements

Activation Measurements

Other Measurements

Biological Processes (189)

Molecular Functions (74)

Ceullar Components (46)

Bioassays (229)

Research

Studies (1,092)

Study Types

Research Highlights

Safety/Toxicity (3)

Long-term Use (9)

Pharmacokinetics (8)

Onset of Action (1)

Bioavailability (8)

Dosage (15)

Condition	Relationship Strength	Studies	Trials
A-V Dissociation	medium	3	1
Abdominal Migraine	medium	2	1
Absence Seizure	low	1	0
Absence Seizures	low	1	0
Ache	medium	2	2
Action Tremor	low	1	0
Acute Confusional Migraine	medium	2	1
Acute Disease	medium	7	5
Acute Hypercapnic Respiratory Failure	medium	2	1
Acute Hypoxemic Respiratory Failure	medium	2	1
Acute Liver Injury, Drug-Induced	low	3	0
Adjustment Disorder	low	1	0
Adjustment Disorders	low	1	0
Adrenal Cancer	low	1	0
Adrenal Cortex Cancer	low	1	0
Adrenal Cortex Neoplasms	low	1	0
Adrenal Gland Cancer	low	1	0
Adrenal Gland Neoplasms	low	1	0
Adrenal Neoplasm	low	1	0
Adrenocortical Cancer	low	1	0
Adverse Drug Event	low	1	0
Adverse Drug Reaction	low	1	0
Aging	low	17	0
Agranulocytosis	low	1	0
Airway Obstruction	medium	1	1
Akinetic-Rigid Variant of Huntington Disease	low	1	0
Albuminuria	low	1	0
Alcohol Abuse	low	1	0
Alcohol Addiction	low	1	0
Alcohol Dependence	low	1	0
Alcohol Use Disorder	low	1	0
Alcoholic Intoxication, Chronic	low	1	0
Alcoholism	low	1	0
Allergic Reaction	low	1	0
Allergy	low	1	0
Allergy, Drug	low	1	0
Alloxan Diabetes	low	1	0
Anasarca	medium	1	1
Anemia, Fanconi	low	1	0
Anesthesia	low	6	0
Aneurysm, Anterior Cerebral Artery	low	1	0
Aneurysm, Anterior Communicating Artery	low	1	0
Aneurysm, Aortic	low	1	0
Aneurysm, Basilar Artery	low	1	0
Aneurysm, Cerebral	low	1	0
Aneurysm, Intracranial	low	1	0
Aneurysm, Middle Cerebral Artery	low	1	0
Aneurysm, Posterior Cerebral Artery	low	1	0
Aneurysm, Posterior Communicating Artery	low	1	0
Angina Pectoris	medium	35	21
Angor Pectoris	medium	35	21
Anniversary Reaction	low	1	0
Anomalous Ventricular Excitation Syndrome	low	1	0
Anoxemia	low	1	0
Anoxia	low	1	0
Anterior Cerebral Artery Aneurysm	low	1	0
Anterior Communicating Artery Aneurysm	low	1	0
Anxiety	low	2	0
Anxiety Disorders	low	1	0
Anxiety Neuroses	low	1	0
Anxiety States, Neurotic	low	1	0
Aortic Aneurysm	low	1	0
Arrhythmia	medium	39	8
Arrhythmia, Sinoatrial	low	4	0
Arrhythmia, Sinus	low	4	0
Arrhythmias, Cardiac	medium	39	8
Arrythmia	medium	39	8
Arteriosclerosis	low	2	0
Arthropathies	medium	1	1
Asthma	low	10	0
Asthma, Bronchial	low	10	0
Asystole	low	1	0
Atonic Absence Seizure	low	1	0
Atonic Absence Seizures	low	1	0
Atonic Seizure	low	1	0
Atonic Seizures	low	1	0
Atrial Fibrillation	low	7	0
Atrial Flutter	low	5	0
Atrioventricular Dissociation	medium	3	1
Auricular Fibrillation	low	7	0
Auricular Flutter	low	5	0
Auriculo-Ventricular Dissociation	medium	3	1
Auriculoventricular Accessory Pathway Syndrome	low	1	0
Autoimmune Diabetes	low	2	0
Autoimmune Disease	low	2	0
Autoimmune Diseases	low	2	0
Basilar Artery Aneurysm	low	1	0
Benign Neoplasms, Brain	low	1	0
Berry Aneurysm	low	1	0
Bladder Disorder, Neurogenic	medium	1	1
Bladder Neurogenesis	medium	1	1
Bladder, Neurogenic	medium	1	1
Blood Clot	low	1	0
Blood Pressure, High	medium	113	40
Blood Pressure, Low	medium	1	1
Bodily Distress Disorder	low	1	0
Body Weight	medium	14	8
Bradyarrhythmia	low	1	0
Bradyarrhythmias	low	1	0
Bradycardia	low	1	0
Brain Aneurysm	low	1	0
Brain Cancer	low	1	0
Brain Metastases	low	1	0
Brain Neoplasm, Primary	low	1	0
Brain Neoplasms	low	1	0
Brain Neoplasms, Benign	low	1	0
Brain Neoplasms, Malignant	low	1	0
Brain Neoplasms, Malignant, Primary	low	1	0
Brain Neoplasms, Primary Malignant	low	1	0
Brain Tumor, Primary	low	1	0
Brain Tumor, Recurrent	low	1	0
Brain Tumors	low	1	0
Breathlessness	medium	3	2
Bronchial Asthma	low	10	0
Bronchial Spasm	low	3	0
Bronchospasm	low	3	0
Burns	low	2	0
Cancer of Adrenal Cortex	low	1	0
Cancer of Brain	low	1	0
Cancer of Pituitary	low	1	0
Cancer of Skin	low	1	0
Cancer of the Adrenal Cortex	low	1	0
Cancer of the Adrenal Gland	low	1	0
Cancer of the Brain	low	1	0
Cancer of the Pituitary	low	1	0
Cancer of the Skin	low	1	0
Cardiac Arrest	low	1	0
Cardiac Arrhythmia	medium	39	8
Cardiac Arrhythmias	medium	39	8
Cardiac Cancer	low	1	0
Cardiac Carcinoma	low	1	0
Cardiac Complex, Premature	medium	4	1
Cardiac Complexes, Premature	medium	4	1
Cardiac Diseases	low	5	0
Cardiac Disorders	low	5	0
Cardiac Dysrhythmia	medium	39	8
Cardiac Failure	medium	12	6
Cardiac Hypertrophy	medium	3	1
Cardiac Neoplasms	low	1	0
Cardiac Tumor	low	1	0
Cardiac Tumors	low	1	0
Cardiomegaly	medium	3	1
Cardiomyopathy, Hypertrophic	low	5	0
Cardiomyopathy, Hypertrophic Obstructive	low	5	0
Cardiopulmonary Arrest	low	1	0
Cardiovascular Pregnancy Complications	low	1	0
Cardiovascular Stroke	medium	61	45
Cell Transformation, Neoplastic	low	2	0
Central Hypothyroidism	low	5	0
Cerebral Aneurysm	low	1	0
Cervical Migraine Syndrome	medium	2	1
Chemical and Drug Induced Liver Injury	low	3	0
Chemical Dependence	low	1	0
Chemically-Induced Liver Toxicity	low	3	0
Choking	medium	1	1
Chorea, Chronic Progressive Hereditary (Huntington)	low	1	0
Chronic Disease	medium	2	1
Chronic Illness	medium	2	1
Chronic Progressive Hereditary Chorea (Huntington)	low	1	0
Chronically Ill	medium	2	1
Circulatory Collapse	low	1	0
Circulatory Failure	low	1	0
Click-Murmur Syndrome	low	1	0
Clonic Seizure	low	1	0
Clonic Seizures	low	1	0
Coarse Tremor	low	1	0
Cocarcinogenesis	low	1	0
Cold Fingers, Hereditary	low	1	0
Complex Partial Seizure	low	1	0
Complex Partial Seizures	low	1	0
Complications of Diabetes Mellitus	medium	4	3
Complications, Cardiovascular Pregnancy	low	1	0
Congenital Myotonic Dystrophy	low	1	0
Congenital Zika Syndrome	low	1	0
Congenital Zika Virus Infection	low	1	0
Congestive Heart Failure	medium	12	6
Contact Dermatitis	low	2	0
Continuous Tremor	low	1	0
Convulsion	low	1	0
Convulsion, Non-Epileptic	low	1	0
Convulsions	low	1	0
Convulsive Seizure	low	1	0
Convulsive Seizures	low	1	0
Coronary Disease	medium	16	5
Coronary Heart Disease	medium	16	5
Cystic Fibrosis	low	1	0
Cystic Fibrosis of Pancreas	low	1	0
Darkness Tremor	low	1	0
Death, Sudden	medium	10	7
Deficiency, Oxygen	low	1	0
Dementia Praecox	low	1	0
Depression, Endogenous	low	1	0
Depression, Neurotic	low	1	0
Depression, Reactive	low	1	0
Depression, Unipolar	low	1	0
Depressive Disorder	low	1	0
Depressive Syndrome	low	1	0
Dermatitis Venenata	low	2	0
Dermatitis, Contact	low	2	0
Dermatitis, Irritant	low	1	0
Dermatitis, Occupational	low	2	0
Dermatitis, Primary Irritant	low	1	0
Dermatosis, Industrial	low	2	0
Diabetes Complications	medium	4	3
Diabetes Mellitus	medium	4	3
Diabetes Mellitus, Brittle	low	2	0
Diabetes Mellitus, Experimental	low	1	0
Diabetes Mellitus, Insulin-Dependent	low	2	0
Diabetes Mellitus, Insulin-Dependent, 1	low	2	0
Diabetes Mellitus, Juvenile-Onset	low	2	0
Diabetes Mellitus, Ketosis-Prone	low	2	0
Diabetes Mellitus, Sudden-Onset	low	2	0
Diabetes Mellitus, Type 1	low	2	0
Diabetes Mellitus, Type I	low	2	0
Diabetes-Related Complications	medium	4	3
Diabetes, Autoimmune	low	2	0
Diabetic Angiopathies	low	1	0
Diabetic Complications	medium	4	3
Diabetic Vascular Complications	low	1	0
Diabetic Vascular Diseases	low	1	0
Disease Models, Animal	low	6	0
Diseases, Occupational	medium	2	1
Dropsy	medium	1	1
Drug Abuse	low	1	0
Drug Addiction	low	1	0
Drug Allergy	low	1	0
Drug Dependence	low	1	0
Drug Habituation	low	1	0
Drug Hypersensitivity	low	1	0
Drug Side Effects	low	1	0
Drug Toxicity	low	1	0
Drug Use Disorders	low	1	0
Drug Withdrawal Symptoms	low	2	0
Drug-Induced Acute Liver Injury	low	3	0
Drug-Induced Liver Disease	low	3	0
Drug-Induced Liver Injury	low	3	0
Drug-Related Side Effects and Adverse Reactions	low	1	0
Dyspnea	medium	3	2
Dystrophia Myotonica	low	1	0
Dystrophia Myotonica 1	low	1	0
Dystrophia Myotonica 2	low	1	0
Ectopic Heartbeats	medium	4	1
Eczema, Contact	low	2	0
Edema	medium	1	1
Electrolytes	medium	5	1
Enlarged Heart	medium	3	1
Enuresis	low	1	0
Epileptic Seizure	low	1	0
Epileptic Seizures	low	1	0
Esophageal Diseases	low	4	0
Esophageal Perforation	low	1	0
Esophageal Stenosis	low	1	0
Esophageal Stricture	low	1	0
Esophagitis	low	1	0
Ethanol Abuse	low	1	0
Experimental Diabetes Mellitus	low	1	0
Experimental Leukemia	low	2	0
Experimental Leukemias	low	2	0
Experimental Neoplasms	low	3	0
Extrasystole	medium	4	1
Extrasystoles	medium	4	1
Extravascular Hemolysis	low	1	0
Fallot's Tetralogy	low	2	0
False Bundle-Branch Block Syndrome	low	1	0
Familial Atrial Fibrillation	low	7	0
Fanconi Anemia	low	1	0
Fanconi Hypoplastic Anemia	low	1	0
Fanconi Pancytopenia	low	1	0
Fanconi Panmyelopathy	low	1	0
Fanconi's Anemia	low	1	0
Fasting Hypoglycemia	medium	3	1
Fetal Death	low	1	0
Fetal Demise	low	1	0
Fetal Mummification	low	1	0
Fever, Zika	low	1	0
Fibrocystic Disease of Pancreas	low	1	0
Fine Tremor	low	1	0
Floppy Mitral Valve	low	1	0
Gastric Ulcer	low	1	0
Generalized Absence Seizure	low	1	0
Generalized Absence Seizures	low	1	0
Generalized Tonic-Clonic Seizures	low	1	0
Germinoblastoma	low	5	0
Giant Intracranial Aneurysm	low	1	0
Glaucoma	low	1	0
Glial Cell Tumors	low	8	0
Glioma	low	8	0
Goiter	low	1	0
Granulocytopenia	low	1	0
Haemolysis	low	1	0
Hallucination of Body Sensation	low	1	0
Hallucinations	low	1	0
Hallucinations, Auditory	low	1	0
Hallucinations, Dissociative	low	1	0
Hallucinations, Elementary	low	1	0
Hallucinations, Formed, of People	low	1	0
Hallucinations, Gustatory	low	1	0
Hallucinations, Hypnagogic	low	1	0
Hallucinations, Hypnapompic	low	1	0
Hallucinations, Internal Body Sensation	low	1	0
Hallucinations, Kinesthetic	low	1	0
Hallucinations, Mood Congruent	low	1	0
Hallucinations, Mood Incongruent	low	1	0
Hallucinations, Olfactory	low	1	0
Hallucinations, Organic	low	1	0
Hallucinations, Reflex	low	1	0
Hallucinations, Sensory	low	1	0
Hallucinations, Somatic	low	1	0
Hallucinations, Tactile	low	1	0
Hallucinations, Verbal Auditory	low	1	0
Hallucinations, Visual	low	1	0
Hallucinations, Visual, Formed	low	1	0
Hallucinations, Visual, Unformed	low	1	0
Headache, Migraine	medium	2	1
Heart Arrest	low	1	0
Heart Attack	medium	61	45
Heart Block	medium	3	1
Heart Cancer	low	1	0
Heart Decompensation	medium	12	6
Heart Disease, Ischemic	low	1	0
Heart Diseases	low	5	0
Heart Disorders	low	5	0
Heart Enlargement	medium	3	1
Heart Failure	medium	12	6
Heart Failure, Congestive	medium	12	6
Heart Failure, Left-Sided	medium	12	6
Heart Failure, Right-Sided	medium	12	6
Heart Hypertrophy	medium	3	1
Heart Neoplasms	low	1	0
Heart Tumor	low	1	0
Hemicrania Migraine	medium	2	1
Hemolysis	low	1	0
Hepatitis, Drug-Induced	low	3	0
Hepatitis, Toxic	low	3	0
Huntington Chorea	low	1	0
Huntington Chronic Progressive Hereditary Chorea	low	1	0
Huntington Disease	low	1	0
Huntington Disease, Akinetic-Rigid Variant	low	1	0
Huntington Disease, Juvenile	low	1	0
Huntington Disease, Juvenile-Onset	low	1	0
Huntington Disease, Late Onset	low	1	0
Huntington's Chorea	low	1	0
Huntington's Disease	low	1	0
Hydrops	medium	1	1
Hypercapnic Acute Respiratory Failure	medium	2	1
Hypercapnic Respiratory Failure	medium	2	1
Hyperlipemia	medium	2	1
Hyperlipidemia	medium	2	1
Hyperlipidemias	medium	2	1
Hyperplasia	low	2	0
Hypersensitivity	low	1	0
Hypersensitivity, Contact	low	2	0
Hypersensitivity, Drug	low	1	0
Hypertension	medium	113	40
Hypertension, Pulmonary	low	1	0
Hypertension, Renal	low	4	0
Hyperthyroid	low	9	0
Hyperthyroidism	low	9	0
Hypertriglyceridemia	low	1	0
Hypertrophy	low	2	0
Hypertrophy, Left Ventricular	low	1	0
Hypoglycemia	medium	3	1
Hypotension	medium	1	1
Hypotension, Vascular	medium	1	1
Hypothermia	low	1	0
Hypothermia, Accidental	low	1	0
Hypothyroidism	low	5	0
Hypovolemic Shock	low	1	0
Hypoxemia	low	1	0
Hypoxemic Acute Respiratory Failure	medium	2	1
Hypoxemic Respiratory Failure	medium	2	1
Hypoxia	low	1	0
IDDM	low	2	0
Idiopathic Parkinson Disease	low	2	0
Idiopathic Parkinson's Disease	low	2	0
Industrial Dermatosis	low	2	0
Infections, Plasmodium	low	1	0
Inflammation	low	1	0
Injury, Myocardial Reperfusion	low	1	0
Innate Inflammatory Response	low	1	0
Insulin-Dependent Diabetes Mellitus 1	low	2	0
Intention Tremor	low	1	0
Intermittent Tremor	low	1	0
Intracavitary Tumors of the Heart	low	1	0
Intracranial Aneurysm	low	1	0
Intracranial Neoplasms	low	1	0
Intraocular Pressure	low	3	0
Intravascular Hemolysis	low	1	0
Involuntary Quiver	low	1	0
Irritant Dermatitis	low	1	0
Ischemia	medium	1	1
Ischemia, Myocardial	low	1	0
Ischemic Heart Disease	low	1	0
Itching	low	1	0
Jacksonian Seizure	low	1	0
Joint Diseases	medium	1	1
Juvenile Huntington Disease	low	1	0
Juvenile-Onset Diabetes	low	2	0
Juvenile-Onset Huntington Disease	low	1	0
Kidney Diseases	low	2	0
Late-Onset Huntington Disease	low	1	0
Left Ventricular Hypertrophy	low	1	0
Left-Sided Heart Failure	medium	12	6
Leukemia Model, Animal	low	2	0
Leukemia, Experimental	low	2	0
Leukemia, Lymphocytic	low	1	0
Leukemia, Lymphoid	low	1	0
Leukemias, Experimental	low	2	0
Lewy Body Parkinson Disease	low	2	0
Lewy Body Parkinson's Disease	low	2	0
Lipemia	medium	2	1
Lipidemia	medium	2	1
Liver Diseases	low	1	0
Liver Dysfunction	low	1	0
Liver Injury, Drug-Induced	low	3	0
Liver Injury, Drug-Induced, Acute	low	3	0
Long Sleeper Syndrome	low	1	0
Low Blood Pressure	medium	1	1
Lymphocytic Leukemia	low	1	0
Lymphoid Leukemia	low	1	0
Lymphoma	low	5	0
Lymphoma, Malignant	low	5	0
Malaria	low	1	0
Malignant Glioma	low	8	0
Malignant Neoplasms, Brain	low	1	0
Malignant Primary Brain Neoplasms	low	1	0
Malignant Primary Brain Tumors	low	1	0
Marsh Fever	low	1	0
Massive Tremor	low	1	0
Melancholia	low	1	0
Microangiopathy, Diabetic	low	1	0
Middle Cerebral Artery Aneurysm	low	1	0
Migraine	medium	2	1
Migraine Disorders	medium	2	1
Migraine Headache	medium	2	1
Migraine Variant	medium	2	1
Mitral Click-Murmur Syndrome	low	1	0
Mitral Stenosis	low	1	0
Mitral Valve Prolapse	low	1	0
Mitral Valve Prolapse Syndrome	low	1	0
Mitral Valve Stenosis	low	1	0
Mixed Glioma	low	8	0
Mouth Diseases	low	1	0
Mucoviscidosis	low	1	0
Muscle Contraction	low	12	0
Muscle Relaxation	low	3	0
Mycotic Aneurysm, Intracranial	low	1	0
Myocardial Failure	medium	12	6
Myocardial Infarct	medium	61	45
Myocardial Infarction	medium	61	45
Myocardial Ischemia	low	1	0
Myocardial Ischemic Reperfusion Injury	low	1	0
Myocardial Reperfusion Injury	low	1	0
Myocardial Tumors (Rhabdomyomas and Fibromas)	low	1	0
Myoclonic Seizure	low	1	0
Myoclonic Seizures	low	1	0
Myotonia Atrophica	low	1	0
Myotonia Dystrophica	low	1	0
Myotonic Dystrophy	low	1	0
Myotonic Dystrophy 1	low	1	0
Myotonic Dystrophy 2	low	1	0
Myotonic Dystrophy, Congenital	low	1	0
Myotonic Myopathy, Proximal	low	1	0
Necrosis	low	1	0
Neoplasms, Adrenal Cortex	low	1	0
Neoplasms, Adrenal Gland	low	1	0
Neoplasms, Brain	low	1	0
Neoplasms, Brain, Benign	low	1	0
Neoplasms, Brain, Malignant	low	1	0
Neoplasms, Brain, Primary	low	1	0
Neoplasms, Cardiac	low	1	0
Neoplasms, Experimental	low	3	0
Neoplasms, Heart	low	1	0
Neoplasms, Intracranial	low	1	0
Neoplasms, Skin	low	1	0
Neoplastic Cell Transformation	low	2	0
Neoplastic Transformation, Cell	low	2	0
Nervous System Diseases	low	1	0
Nervous System Disorders	low	1	0
Neurasthenia	low	1	0
Neurasthenic Neuroses	low	1	0
Neuroblastoma	low	3	0
Neurogenic Bladder	medium	1	1
Neurogenic Bladder Disorder	medium	1	1
Neurogenic Bladder, Atonic	medium	1	1
Neurogenic Bladder, Spastic	medium	1	1
Neurogenic Bladder, Uninhibited	medium	1	1
Neurogenic Dysfunction of the Urinary Bladder	medium	1	1
Neurogenic Urinary Bladder Disorder	medium	1	1
Neurogenic Urinary Bladder, Atonic	medium	1	1
Neurogenic Urinary Bladder, Spastic	medium	1	1
Neurogenic Urinary Bladder, Uninhibited	medium	1	1
Neurologic Disorders	low	1	0
Neurological Disorders	low	1	0
Neuropathic Bladder	medium	1	1
Neuroses, Anxiety	low	1	0
Neuroses, Neurasthenic	low	1	0
Neurosis, Depressive	low	1	0
Non-Epileptic Seizure	low	1	0
Non-Epileptic Seizures	low	1	0
Nonepileptic Seizure	low	1	0
Nonepileptic Seizures	low	1	0
Obesity	low	1	0
Occupational Dermatitis	low	2	0
Occupational Diseases	medium	2	1
Occupational Illnesses	medium	2	1
Orchitis	low	1	0
Organic Mental Disorders, Substance-Induced	low	1	0
Oxygen Deficiency	low	1	0
Pain	medium	2	2
Pain, Burning	medium	2	2
Pain, Crushing	medium	2	2
Pain, Migratory	medium	2	2
Pain, Radiating	medium	2	2
Pain, Splitting	medium	2	2
Palmoplantaris Pustulosis	low	1	0
Paludism	low	1	0
Pancreatic Cystic Fibrosis	low	1	0
Paralysis Agitans	low	2	0
Parasitemia	low	1	0
Parkinson Disease	low	2	0
Parkinson Disease, Idiopathic	low	2	0
Parkinson's Disease	low	2	0
Parkinson's Disease, Idiopathic	low	2	0
Parkinson's Disease, Lewy Body	low	2	0
Paroxysmal Atrial Fibrillation	low	7	0
Paroxysmal Reciprocal Tachycardia	medium	4	1
Partial Seizure	low	1	0
Partial Seizures	low	1	0
Passive Tremor	low	1	0
Persistent Atrial Fibrillation	low	7	0
Persistent Tremor	low	1	0
Petit Mal Convulsion	low	1	0
Pheochromocytoma	low	2	0
Pheochromocytoma, Extra-Adrenal	low	2	0
Pill Rolling Tremor	low	1	0
Pituitary Adenoma	low	1	0
Pituitary Cancer	low	1	0
Pituitary Carcinoma	low	1	0
Pituitary Neoplasms	low	1	0
Pituitary Tumors	low	1	0
Plasmodium Infections	low	1	0
Poisoning	low	1	0
Postabsorptive Hypoglycemia	medium	3	1
Posterior Cerebral Artery Aneurysm	low	1	0
Posterior Communicating Artery Aneurysm	low	1	0
Postprandial Hypoglycemia	medium	3	1
Pregnancy	low	15	0
Pregnancy Complications, Cardiovascular	low	1	0
Pregnancy, Cardiovascular Complications	low	1	0
Premature Beats	medium	4	1
Premature Cardiac Complex	medium	4	1
Premature Cardiac Complexes	medium	4	1
Prescription Drug Abuse	low	1	0
Primary Brain Neoplasms	low	1	0
Primary Cardiac Tumors, Childhood	low	1	0
Primary Hyperthyroidism	low	9	0
Primary Hypothyroidism	low	5	0
Primary Malignant Brain Neoplasms	low	1	0
Primary Malignant Brain Tumors	low	1	0
Primary Parkinsonism	low	2	0
Progressive Chorea, Chronic Hereditary (Huntington)	low	1	0
Progressive Chorea, Hereditary, Chronic (Huntington)	low	1	0
Prolapsed Mitral Valve	low	1	0
PROMM (Proximal Myotonic Myopathy)	low	1	0
Proximal Myotonic Myopathy	low	1	0
Pruritis	low	1	0
Pruritus	low	1	0
Psoriasis	low	1	0
Psychoses	low	1	0
Psychosis	low	1	0
Psychosis, Brief Reactive	low	1	0
Psychotic Disorders	low	1	0
Pulmonary Cystic Fibrosis	low	1	0
Pulmonary Hypertension	low	1	0
Pustular Psoriasis of Palms and Soles	low	1	0
Pustulosis of Palms and Soles	low	1	0
Pustulosis Palmaris et Plantaris	low	1	0
Raynaud Disease	low	1	0
Raynaud Phenomenon	low	1	0
Raynaud's Disease	low	1	0
Reactive Disorders	low	1	0
Reactive Hypoglycemia	medium	3	1
Recrudescence	medium	8	5
Recurrence	medium	8	5
Relapse	medium	8	5
Remittent Fever	low	1	0
Reperfusion Injury, Myocardial	low	1	0
Respiratory Depression	medium	2	1
Respiratory Failure	medium	2	1
Respiratory Insufficiency	medium	2	1
Rest Tremor	low	1	0
Resting Tremor	low	1	0
Reticulolymphosarcoma	low	5	0
Ricker Syndrome	low	1	0
Right-Sided Heart Failure	medium	12	6
Rupture, Spontaneous	low	1	0
Sarcoma, Germinoblastic	low	5	0
Saturnine Tremor	low	1	0
Schizoaffective Disorder	low	1	0
Schizophrenia	low	1	0
Schizophrenic Disorders	low	1	0
Schizophreniform Disorders	low	1	0
Secondary Hypothyroidism	low	5	0
Seizure	low	1	0
Seizures	low	1	0
Seizures, Auditory	low	1	0
Seizures, Clonic	low	1	0
Seizures, Convulsive	low	1	0
Seizures, Epileptic	low	1	0
Seizures, Focal	low	1	0
Seizures, Generalized	low	1	0
Seizures, Gustatory	low	1	0
Seizures, Motor	low	1	0
Seizures, Olfactory	low	1	0
Seizures, Sensory	low	1	0
Seizures, Somatosensory	low	1	0
Seizures, Tonic	low	1	0
Seizures, Tonic-Clonic	low	1	0
Seizures, Vertiginous	low	1	0
Seizures, Vestibular	low	1	0
Seizures, Visual	low	1	0
Senile Tremor	low	1	0
Sensitivity and Specificity	low	8	0
Sensitivity, Contact	low	2	0
Shock	low	1	0
Short Sleep Phenotype	low	1	0
Short Sleeper Syndrome	low	1	0
Shortness of Breath	medium	3	2
Sick Headache	medium	2	1
Side Effects of Drugs	low	1	0
Single Seizure	low	1	0
Sinoatrial Arrhythmia	low	4	0
Sinus Arrhythmia	low	4	0
Skin Cancer	low	1	0
Skin Neoplasms	low	1	0
Sleep Disorders	low	1	0
Sleep Wake Disorders	low	1	0
Sleep-Related Neurogenic Tachypnea	low	1	0
Starvation	low	1	0
Static Tremor	low	1	0
Status Migrainosus	medium	2	1
Steinert Disease	low	1	0
Steinert Myotonic Dystrophy	low	1	0
Steinert's Disease	low	1	0
Stenocardia	medium	35	21
Stenosis, Esophageal	low	1	0
Stomach Ulcer	low	1	0
Streptozocin Diabetes	low	1	0
Streptozotocin Diabetes	low	1	0
Substance Abuse	low	1	0
Substance Addiction	low	1	0
Substance Dependence	low	1	0
Substance Use	low	1	0
Substance Use Disorders	low	1	0
Substance Withdrawal Syndrome	low	2	0
Substance-Related Disorders	low	1	0
Subwakefullness Syndrome	low	1	0
Sudden Death	medium	10	7
Suffering, Physical	medium	2	2
Symptom Cluster	low	1	0
Syndrome	low	1	0
Systolic Click-Murmur Syndrome	low	1	0
Tachyarrhythmia	medium	11	2
Tachycardia	medium	11	2
Tachycardia, Paroxysmal	medium	4	1
Tetralogy of Fallot	low	2	0
Tetralogy, Fallot's	low	2	0
Thrombocytopenia	low	2	0
Thrombopenia	low	2	0
Thrombosis	low	1	0
Thrombus	low	1	0
Thyroid-Stimulating Hormone Deficiency	low	5	0
Tonic Clonic Seizure	low	1	0
Tonic Seizure	low	1	0
Tonic Seizures	low	1	0
Tonic-Clonic Seizure	low	1	0
Tonic-Clonic Seizures	low	1	0
Toxic Hepatitis	low	3	0
Toxicity, Drug	low	1	0
Transformation, Neoplastic Cell	low	2	0
Transient Situational Disturbance	low	1	0
Tremor	low	1	0
Tremor, Limb	low	1	0
Tremor, Muscle	low	1	0
Tremor, Neonatal	low	1	0
Tremor, Nerve	low	1	0
Tremor, Perioral	low	1	0
Tremor, Semirhythmic	low	1	0
TSH Deficiency	low	5	0
Tumorigenic Transformation	low	2	0
Type 1 Diabetes	low	2	0
Type 1 Diabetes Mellitus	low	2	0
Ulcer	low	3	0
Unipolar Depression	low	1	0
Urinary Bladder Disorder, Neurogenic	medium	1	1
Urinary Bladder Neurogenesis	medium	1	1
Urinary Bladder Neurogenic Dysfunction	medium	1	1
Urinary Bladder, Neurogenic	medium	1	1
Vascular Hypotension	medium	1	1
Ventilatory Depression	medium	2	1
Ventricular Fibrillation	low	5	0
Ventricular Hypertrophy, Left	low	1	0
Ventricular Pre-Excitation with Arrhythmia	low	1	0
Withdrawal Symptoms	low	2	0
Wolf-Parkinson-White Syndrome	low	1	0
Wolff-Parkinson-White Syndrome	low	1	0
WPW Syndrome	low	1	0
Zika Fever	low	1	0
Zika Virus Disease	low	1	0
Zika Virus Infection	low	1	0
ZikV Infection	low	1	0

Article	Year
Comparison of cryopreserved HepaRG cells with cryopreserved human hepatocytes for prediction of clearance for 26 drugs. Drug metabolism and disposition: the biological fate of chemicals, Volume: 40, Issue: 1	2012
Approaches to estimate the time and height at the peak maximum in liquid chromatography based on a modified Gaussian model. Journal of chromatography. A, Mar-11, Volume: 1218, Issue: 10	2011
Physicochemical determinants of human renal clearance. Journal of medicinal chemistry, Aug-13, Volume: 52, Issue: 15	2009
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
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
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
Quantitative structure-pharmacokinetic relationships (QSPR) of beta blockers derived using neural networks. Journal of pharmaceutical sciences, Volume: 84, Issue: 7	1995
[information is derived through text-mining from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

alprenolol

Description

Cross-References

Synonyms (111)

Research Excerpts

Overview

Treatment

Roles (4)

Drug Classes (2)

Pathways (1)

Protein Targets (34)

Potency Measurements

Inhibition Measurements

Activation Measurements

Other Measurements

Biological Processes (189)

Molecular Functions (74)

Ceullar Components (46)

Bioassays (229)

Research

Studies (1,092)

Study Types

Related Drugs (2,788)

Related Conditions (713)

Research Highlights

Safety/Toxicity (3)

Long-term Use (9)

Pharmacokinetics (8)

Onset of Action (1)

Bioavailability (8)

Dosage (15)