1,3-dimethyluric acid profile

1,3-dimethyluric acid is a **methylated derivative of uric acid**. While uric acid itself is a natural product of purine metabolism, 1,3-dimethyluric acid is not found in humans or other mammals.

**Here's why it's important for research:**

* **Antioxidant properties:** 1,3-dimethyluric acid has been shown to possess significant antioxidant properties, even stronger than uric acid itself. This makes it a promising candidate for the development of new antioxidant therapies, potentially useful in treating conditions related to oxidative stress, such as neurodegenerative diseases, cancer, and cardiovascular disease.
* **Anti-inflammatory properties:** Research suggests 1,3-dimethyluric acid can suppress inflammation in certain models. This potential makes it an interesting target for research on inflammatory conditions like arthritis or inflammatory bowel disease.
* **Metabolic studies:** 1,3-dimethyluric acid can be used as a tool in metabolic research. Since it's not naturally present in mammals, its presence in a system can indicate specific metabolic pathways or enzyme activity.
* **Analytical chemistry:** 1,3-dimethyluric acid can be used as a standard in analytical chemistry techniques, especially when studying uric acid metabolism or developing assays for related compounds.

**Important note:** The research on 1,3-dimethyluric acid is still ongoing, and further investigations are needed to fully understand its therapeutic potential and potential side effects.

While the potential of 1,3-dimethyluric acid is promising, it's crucial to emphasize that it's not a readily available therapeutic agent yet. It is primarily used in research settings to understand its properties and potential applications.

1,3-dimethyluric acid : An oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trionesubstituted by methyl groups at N-1 and N-3. [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]

ID Source	ID
PubMed CID	70346
CHEMBL ID	795
CHEBI ID	68447
SCHEMBL ID	438597
MeSH ID	M0098380

Synonym
smr001561241
uric acid, 1,3-dimethyl-
1h-purine-2,6,8(3h)-trione, 7,9-dihydro-1,3-dimethyl-
OPREA1_454522
NCIOPEN2_001690
7,9-dihydro-1,3-dimethyl-1h-purine-2,6,8(3h)-trione
einecs 213-410-1
uric acid, 1,3-dimethyl- (van)
nsc 95854
brn 0193698
nsc95854
mls002695335 ,
ba 2751
1h-purine-2,8(3h)-trione, 7,9-dihydro-1,3-dimethyl-
1,3-dimethyluric acid
uric acid,3-dimethyl-
nsc-95854
oxytheophylline
944-73-0
1,3-dimethyl-7,9-dihydropurine-2,6,8-trione
1,3-dimethyl-7,9-dihydro-3h-purine-2,6,8-trione
CHEMBL795
chebi:68447 ,
AKOS000296800
NCGC00246904-01
unii-c222jti9i3
c222jti9i3 ,
4-26-00-02622 (beilstein handbook reference)
1,3-dimethyl-7,9-dihydro-1h-purine-2,6,8(3h)-trione
AKOS015913314
SCHEMBL438597
1h-purine-2,6,8(3h)-trione,7,9-dihydro-1,3-dimethyl-
ba-2751
dimethyl uric acid [usp impurity]
theophylline impurity e [ep impurity]
theophylline monohydrate impurity e [ep impurity]
W-204108
1,3-dimethylurate
1,3-dimethyl-7,9-dihydro-1h-purine-2,6,8(3h)-trione #
OTSBKHHWSQYEHK-UHFFFAOYSA-N
mfcd00009740
1,3-dimethyl-2,3,6,7,8,9-hexahydro-1h-purine-2,6,8-trione
DTXSID50241466
1,3-dimethyl-1h-purine-2,6,8(3h,7h,9h)-trione
CS-W015709
HY-W014993
A859408
FT-0712725
1173019-16-3
Q27136946
AMY36787
N12593
1,3-dmua
AS-57517
1,3-dimethyluricacid
PD099473

Excerpt	Reference	Relevance
" Addition of the intact MAS did not alter the developmental toxicity of 1-methyl- or 3-methylxanthine which were slightly more developmentally toxic on an equimolar basis than theophylline itself."	( Evaluation of the developmental toxicity of theophylline, dimethyluric acid, and methylxanthine metabolites using Xenopus. Bantle, JA; Fort, DJ; Hull, MA; Propst, T; Stover, EL, 1996)	0.29

Excerpt	Reference	Relevance
" After the patient recovered, a pharmacokinetic study demonstrated that normal methylxanthine metabolism was re-established."	( Pharmacokinetics of theophylline and its metabolites during acute renal failure. A case report. Coates, PE; Elias-Jones, AC; Leakey, TE; Smith, KJ, 1991)	0.28
" Hence, the pharmacokinetic parameters of theophylline, 1,3-DMU and 1-MU were compared after intravenous administration of aminophylline, 5 mg/kg as theophylline, to control Sprague-Dawley rats and NARs."	( Pharmacokinetics of intravenous theophylline in mutant Nagase analbuminemic rats. Kim, EJ; Lee, MG; Suh, OK, 2003)	0.32
" However, in 96-h KPLPS rats, the pharmacokinetic parameters of theophylline and 1,3-DMU returned fully or partially to those in control rats."	( Time-dependent effects of Klebsiella pneumoniae endotoxin (KPLPS) on the pharmacokinetics of theophylline in rats: return of the parameters in 96-hour KPLPS rats to the control levels. Jung, YS; Kim, YC; Lee, DY; Lee, JH; Lee, MG; Yang, KH, 2008)	0.35

Excerpt	Reference	Relevance
"Cell membrane permeability is an important determinant for oral absorption and bioavailability of a drug molecule."	( Highly predictive and interpretable models for PAMPA permeability. Jadhav, A; Kerns, E; Nguyen, K; Shah, P; Sun, H; Xu, X; Yan, Z; Yu, KR, 2017)	0.46

Excerpt	Relevance	Reference
" Dosage of each quinolone was 200 mg twice daily for four days, starting three days prior to the theophylline infusion."	( Drug-drug interactions affecting fluoroquinolones. Guelen, PJ; Janssen, TJ; Vree, TB; Wijnands, GJ, 1989)	0.28
", twice daily for 11 days in a sustained release dosage form."	( Enoxacin--a potent inhibitor of theophylline metabolism. Beckmann, J; Elsässer, W; Gundert-Remy, U; Hertrampf, R, 1987)	0.27
"Differences in plasma theophylline clearance (ClT) and metabolism between smoking and nonsmoking normal subjects were examined by analysis of plasma and urinary theophylline concentrations and of urinary metabolite concentrations under steady-state oral dosing conditions."	( Cigarette smoking and theophylline clearance and metabolism. Birkett, DJ; Grygiel, JJ, 1981)	0.26
" This dosage of aciclovir did not change the activity of 7-ethoxyresorufin O-dealkylation, which is represented as CYP1A2 activity."	( Lack of effect of aciclovir on metabolism of theophylline and expression of hepatic cytochrome P450 1A2 in rats. Hasegawa, T; Kato, M; Kimura, M; Nadai, M; Tsunekawa, Y; Ueyama, J; Yasui, K; Yoshizumi, H; Zhao, YL, 2007)	0.34

Role	Description
metabolite	Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
[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
oxopurine
[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
theophylline degradation	3	15

Protein	Taxonomy	Measurement	Average (µ)	Min (ref.)	Avg (ref.)	Max (ref.)	Bioassay(s)
GLS protein	Homo sapiens (human)	Potency	10.0000	0.3548	7.9355	39.8107	AID624170
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023]

Assay ID	Title	Year	Journal	Article
AID453743	Inhibition of Escherichia coli recombinant N-terminal hexahistidine-tagged CTP synthetase expressed in Escherichia coli BL21 (DE3) assessed as inhibition of CTP formation in TAPS buffer at pH 8.5 by continuous spectrophotometric assay in presence of 150 m	2010	Bioorganic & medicinal chemistry letters, Jan-01, Volume: 20, Issue:1	Inhibition of CTP synthase from Escherichia coli by xanthines and uric acids.
AID453742	Inhibition of Escherichia coli recombinant N-terminal hexahistidine-tagged CTP synthetase expressed in Escherichia coli BL21 (DE3) assessed as inhibition of CTP formation in Hepes buffer at pH 8 by continuous spectrophotometric assay in presence of 150 mM	2010	Bioorganic & medicinal chemistry letters, Jan-01, Volume: 20, Issue:1	Inhibition of CTP synthase from Escherichia coli by xanthines and uric acids.
AID252792	Insulin release in rat pancreatic beta-cells after 15 minutes of administration at 1 mM was measured	2005	Bioorganic & medicinal chemistry letters, Feb-15, Volume: 15, Issue:4	Uric acid may inhibit glucose-induced insulin secretion via binding to an essential arginine residue in rat pancreatic beta-cells.
AID55471	Binding affinity to DNA intercalator Acridine orange.	2001	Journal of medicinal chemistry, Dec-20, Volume: 44, Issue:26	Structural basis for the binding affinity of xanthines with the DNA intercalator acridine orange.
AID54305	Tested for antioxidant activity using bovine heart mitochondria and iron(II) / dihydroxy fumaric acid (DHF) at 100 uM	1993	Journal of medicinal chemistry, May-14, Volume: 36, Issue:10	Long-chain-substituted uric acid and 5,6-diaminouracil derivatives as novel agents against free radical processes: synthesis and in vitro activity.
AID453746	Inhibition of Escherichia coli recombinant N-terminal hexahistidine-tagged CTP synthetase expressed in Escherichia coli BL21 (DE3) assessed as inhibition of CTP formation in TAPS buffer at pH 8.5 by continuous spectrophotometric assay in presence of 10 mM	2010	Bioorganic & medicinal chemistry letters, Jan-01, Volume: 20, Issue:1	Inhibition of CTP synthase from Escherichia coli by xanthines and uric acids.
AID230361	Reducing activity to scavenge 10 uM 1, 1-diphenylpicrylhydrazyl (DPPH)	1993	Journal of medicinal chemistry, May-14, Volume: 36, Issue:10	Long-chain-substituted uric acid and 5,6-diaminouracil derivatives as novel agents against free radical processes: synthesis and in vitro activity.
AID453745	Inhibition of Escherichia coli recombinant N-terminal hexahistidine-tagged CTP synthetase expressed in Escherichia coli BL21 (DE3) assessed as inhibition of CTP formation in Hepes buffer at pH 8 by continuous spectrophotometric assay in presence of 10 mM	2010	Bioorganic & medicinal chemistry letters, Jan-01, Volume: 20, Issue:1	Inhibition of CTP synthase from Escherichia coli by xanthines and uric acids.
AID588497	High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, MLPCN compound set	2010	Current protocols in cytometry, Oct, Volume: Chapter 13	Microsphere-based flow cytometry protease assays for use in protease activity detection and high-throughput screening.
AID588497	High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, MLPCN compound set	2006	Cytometry. Part A : the journal of the International Society for Analytical Cytology, May, Volume: 69, Issue:5	Microsphere-based protease assays and screening application for lethal factor and factor Xa.
AID588497	High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, MLPCN compound set	2010	Assay and drug development technologies, Feb, Volume: 8, Issue:1	High-throughput multiplex flow cytometry screening for botulinum neurotoxin type a light chain protease inhibitors.
AID1745845	Primary qHTS for Inhibitors of ATXN expression
AID588499	High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, MLPCN compound set	2010	Current protocols in cytometry, Oct, Volume: Chapter 13	Microsphere-based flow cytometry protease assays for use in protease activity detection and high-throughput screening.
AID588499	High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, MLPCN compound set	2006	Cytometry. Part A : the journal of the International Society for Analytical Cytology, May, Volume: 69, Issue:5	Microsphere-based protease assays and screening application for lethal factor and factor Xa.
AID588499	High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, MLPCN compound set	2010	Assay and drug development technologies, Feb, Volume: 8, Issue:1	High-throughput multiplex flow cytometry screening for botulinum neurotoxin type a light chain protease inhibitors.
AID588501	High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Lethal Factor Protease, MLPCN compound set	2010	Current protocols in cytometry, Oct, Volume: Chapter 13	Microsphere-based flow cytometry protease assays for use in protease activity detection and high-throughput screening.
AID588501	High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Lethal Factor Protease, MLPCN compound set	2006	Cytometry. Part A : the journal of the International Society for Analytical Cytology, May, Volume: 69, Issue:5	Microsphere-based protease assays and screening application for lethal factor and factor Xa.
AID588501	High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Lethal Factor Protease, MLPCN compound set	2010	Assay and drug development technologies, Feb, Volume: 8, Issue:1	High-throughput multiplex flow cytometry screening for botulinum neurotoxin type a light chain protease inhibitors.
AID651635	Viability Counterscreen for Primary qHTS for Inhibitors of ATXN expression
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.
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.
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.
AID1645848	NCATS Kinetic Aqueous Solubility Profiling	2019	Bioorganic & medicinal chemistry, 07-15, Volume: 27, Issue:14	Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.
AID1508591	NCATS Rat Liver Microsome Stability Profiling	2020	Scientific reports, 11-26, Volume: 10, Issue:1	Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.
AID1508612	NCATS Parallel Artificial Membrane Permeability Assay (PAMPA) Profiling	2017	Bioorganic & medicinal chemistry, 02-01, Volume: 25, Issue:3	Highly predictive and interpretable models for PAMPA permeability.
[information is prepared from bioassay data collected from National Library of Medicine (NLM), extracted Dec-2023]

Timeframe	Studies, This Drug (%)	All Drugs %
pre-1990	23 (31.51)	18.7374
1990's	21 (28.77)	18.2507
2000's	14 (19.18)	29.6817
2010's	12 (16.44)	24.3611
2020's	3 (4.11)	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	5 (6.67%)	5.53%
Reviews	0 (0.00%)	6.00%
Case Studies	3 (4.00%)	4.05%
Observational	0 (0.00%)	0.25%
Other	67 (89.33%)	84.16%
[information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Substance	Relationship Strength	Studies	Trials	Classes	Roles
adenine [no description available]	2.05	1	0	6-aminopurines; purine nucleobase	Daphnia magna metabolite; Escherichia coli metabolite; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite
allantoin [no description available]	2.05	1	0	imidazolidine-2,4-dione; ureas	Escherichia coli metabolite; human metabolite; Saccharomyces cerevisiae metabolite; vulnerary
purine 1H-purine : The 1H-tautomer of purine.. 3H-purine : The 3H-tautomer of purine.. 9H-purine : The 9H-tautomer of purine.. 7H-purine : The 7H-tautomer of purine.	2	1	0	purine
uracil 2,4-dihydroxypyrimidine: a urinary biomarker for bipolar disorder	2.48	2	0	pyrimidine nucleobase; pyrimidone	allergen; Daphnia magna metabolite; Escherichia coli metabolite; human metabolite; mouse metabolite; prodrug; Saccharomyces cerevisiae metabolite
uric acid Uric Acid: An oxidation product, via XANTHINE OXIDASE, of oxypurines such as XANTHINE and HYPOXANTHINE. It is the final oxidation product of purine catabolism in humans and primates, whereas in most other mammals URATE OXIDASE further oxidizes it to ALLANTOIN.. uric acid : An oxopurine that is the final oxidation product of purine metabolism.. 6-hydroxy-1H-purine-2,8(7H,9H)-dione : A tautomer of uric acid having oxo groups at C-2 and C-8 and a hydroxy group at C-6.. 7,9-dihydro-1H-purine-2,6,8(3H)-trione : An oxopurine in which the purine ring is substituted by oxo groups at positions 2, 6, and 8.	8.05	65	4	uric acid	Escherichia coli metabolite; human metabolite; mouse metabolite
xanthine 7H-xanthine : An oxopurine in which the purine ring is substituted by oxo groups at positions 2 and 6 and N-7 is protonated.. 9H-xanthine : An oxopurine in which the purine ring is substituted by oxo groups at positions 2 and 6 and N-9 is protonated.	3.14	5	0	xanthine	Saccharomyces cerevisiae metabolite
b 844-39 [no description available]	2.15	1	0	diarylmethane
pk 11195 PK-11195 : A monocarboxylic acid amide obtained by formal condensation of the carboxy group of 1-(2-chlorophenyl)isoquinoline-3-carboxylic acid with the amino group of sec-butylmethylamine	2.89	3	0	aromatic amide; isoquinolines; monocarboxylic acid amide; monochlorobenzenes	antineoplastic agent
3-methylcholanthrene Methylcholanthrene: A carcinogen that is often used in experimental cancer studies.. 3-methylcholanthrene : A pentacyclic ortho- and peri-fused polycyclic arene consisting of a dihydrocyclopenta[ij]tetraphene ring system with a methyl substituent at the 3-position.	2.69	3	0	ortho- and peri-fused polycyclic arene	aryl hydrocarbon receptor agonist; carcinogenic agent
jtv519 [no description available]	2.89	3	0
alprazolam Alprazolam: A triazolobenzodiazepine compound with antianxiety and sedative-hypnotic actions, that is efficacious in the treatment of PANIC DISORDERS, with or without AGORAPHOBIA, and in generalized ANXIETY DISORDERS. (From AMA Drug Evaluations Annual, 1994, p238). alprazolam : A member of the class of triazolobenzodiazepines that is 4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine carrying methyl, phenyl and chloro substituents at positions 1, 6 and 8 respectively. Alprazolam is only found in individuals that have taken this drug.	2.89	3	0	organochlorine compound; triazolobenzodiazepine	anticonvulsant; anxiolytic drug; GABA agonist; muscle relaxant; sedative; xenobiotic
theophylline [no description available]	7.93	58	4	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
dan 2163 [no description available]	2.89	3	0	aromatic amide; aromatic amine; benzamides; pyrrolidines; sulfone	environmental contaminant; second generation antipsychotic; xenobiotic
amlexanox amlexanox: SRA-A antagonist;structure given in first source. amlexanox : A pyridochromene-derived monocarboxylic acid having an amino substituent at the 2-position, an oxo substituent at the 5-position and an isopropyl substituent at the 7-position.	2.89	3	0	monocarboxylic acid; pyridochromene	anti-allergic agent; anti-ulcer drug; non-steroidal anti-inflammatory drug
astemizole Astemizole: Antihistamine drug now withdrawn from the market in many countries because of rare but potentially fatal side effects.. astemizole : A piperidine compound having a 2-(4-methoxyphenyl)ethyl group at the 1-position and an N-[(4-fluorobenzyl)benzimidazol-2-yl]amino group at the 4-position.	2.89	3	0	benzimidazoles; piperidines	anti-allergic agent; anticoronaviral agent; H1-receptor antagonist
benzbromarone Benzbromarone: Uricosuric that acts by increasing uric acid clearance. It is used in the treatment of gout.. benzbromarone : 1-Benzofuran substituted at C-2 and C-3 by an ethyl group and a 3,5-dibromo-4-hydroxybenzoyl group respectively. An inhibitor of CYP2C9, it is used as an anti-gout medication.	2.89	3	0	1-benzofurans; aromatic ketone	uricosuric drug
beta-naphthoflavone beta-Naphthoflavone: A polyaromatic hydrocarbon inducer of P4501A1 and P4501A2 cytochromes. (Proc Soc Exp Biol Med 1994 Dec:207(3):302-308). beta-naphthoflavone : An extended flavonoid resulting from the formal fusion of a benzene ring with the f side of flavone.	1.98	1	0	extended flavonoid; naphtho-gamma-pyrone; organic heterotricyclic compound	aryl hydrocarbon receptor agonist
bisindolylmaleimide i bisindolylmaleimide I: a bis(indolyl)maleimide	2.89	3	0
bufexamac Bufexamac: A benzeneacetamide with anti-inflammatory, analgesic, and antipyretic action. It is administered topically, orally, or rectally.. bufexamac : A hydroxamic acid derived from phenylacetamide in which the benzene moiety is substituted at C-4 by a butoxy group. It has anti-inflammatory, analgesic, and antipyretic properties.	2.89	3	0	aromatic ether; hydroxamic acid	antipyretic; non-narcotic analgesic; non-steroidal anti-inflammatory drug
cadralazine cadralazine: structure given in first source	2.89	3	0	organic molecular entity
caffeine [no description available]	4.65	6	1	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
carvedilol [no description available]	2.63	2	0	carbazoles; secondary alcohol; secondary amino compound	alpha-adrenergic antagonist; antihypertensive agent; beta-adrenergic antagonist; cardiovascular drug; vasodilator agent
cetirizine Cetirizine: A potent second-generation histamine H1 antagonist that is effective in the treatment of allergic rhinitis, chronic urticaria, and pollen-induced asthma. Unlike many traditional antihistamines, it does not cause drowsiness or anticholinergic side effects.. cetirizine : A member of the class of piperazines that is piperazine in which the hydrogens attached to nitrogen are replaced by a (4-chlorophenyl)(phenyl)methyl and a 2-(carboxymethoxy)ethyl group respectively.	2.63	2	0	ether; monocarboxylic acid; monochlorobenzenes; piperazines	anti-allergic agent; environmental contaminant; H1-receptor antagonist; xenobiotic
chlorcyclizine chlorcyclizine: was heading 1964-94 (Prov 1964-73); CHLOROCYCLIZINE & HISTACHLORAZINE were see CHLORCYCLIZINE 1977-94; use PIPERAZINES to search CHLORCYCLIZINE 1966-94; histamine H1-blocker used both orally and topically in allergies and also for the prevention of motion sickness	2.89	3	0	diarylmethane
ci 994 tacedinaline: oral cytostatic drug with impressive differential activity against leukemic cells & normal stem-cells. tacedinaline : A benzamide obtained by formal condensation of the carboxy group of 4-acetamidobenzoic acid with one of the amino groups of 1,2-phenylenediamine. An oral cytostatic drug with impressive differential activity against leukemic cells and normal stem-cells. Also used in combination therapy for selected tumors including non-smoll cell lung, pancreatic, breast, and colorectal cancers.	2.89	3	0	acetamides; benzamides; substituted aniline	antineoplastic agent; EC 3.5.1.98 (histone deacetylase) inhibitor
ciprofloxacin Ciprofloxacin: A broad-spectrum antimicrobial carboxyfluoroquinoline.. ciprofloxacin : A quinolone that is quinolin-4(1H)-one bearing cyclopropyl, carboxylic acid, fluoro and piperazin-1-yl substituents at positions 1, 3, 6 and 7, respectively.	1.97	1	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
cyclosporine cyclosporin A : A cyclic nonribosomal peptide of eleven amino acids; an immunosuppressant drug widely used in post-allogeneic organ transplant to reduce the activity of the patient's immune system, and therefore the risk of organ rejection. Also causes reversible inhibition of immunocompetent lymphocytes in the G0- and G1-phase of the cell cycle.	2.59	2	0
enoxacin Enoxacin: A broad-spectrum 6-fluoronaphthyridinone antibacterial agent that is structurally related to NALIDIXIC ACID.. enoxacin : A 1,8-naphthyridine derivative that is 1,4-dihydro-1,8-naphthyridine with an ethyl group at the 1 position, a carboxy group at the 3-position, an oxo sustituent at the 4-position, a fluoro substituent at the 5-position and a piperazin-1-yl group at the 7 position. An antibacterial, it is used in the treatment of urinary-tract infections and gonorrhoea.	4.87	8	1	1,8-naphthyridine derivative; amino acid; fluoroquinolone antibiotic; monocarboxylic acid; N-arylpiperazine; quinolone antibiotic	antibacterial drug; DNA synthesis inhibitor
fenbendazole Fenbendazole: Antinematodal benzimidazole used in veterinary medicine.. fenbendazole : A member of the class of benzimidazoles that is 1H-benzimidazole which is substituted at positons 2 and 5 by (methoxycarbonyl)amino and phenylsulfanediyl groups, respectively. A broad-spectrum anthelmintic, it is used, particularly in veterinary medicine, for the treatment of nematodal infections.	2.89	3	0	aryl sulfide; benzimidazoles; carbamate ester	antinematodal drug
berotek Fenoterol: A synthetic adrenergic beta-2 agonist that is used as a bronchodilator and tocolytic.. fenoterol : A member of the class resorcinols that is 5-(1-hydroxyethyl)benzene-1,3-diol in which one of the methyl hydrogens is replaced by a 1-(4-hydroxyphenyl)propan-2-amino group. A beta2-adrenergic agonist, it is used (as the hydrobromide salt) as a bronchodilator in the management of reversible airway obstruction.	2.15	1	0	resorcinols; secondary alcohol; secondary amino compound	beta-adrenergic agonist; bronchodilator agent; sympathomimetic agent; tocolytic agent
fluconazole Fluconazole: Triazole antifungal agent that is used to treat oropharyngeal CANDIDIASIS and cryptococcal MENINGITIS in AIDS.. fluconazole : A member of the class of triazoles that is propan-2-ol substituted at position 1 and 3 by 1H-1,2,4-triazol-1-yl groups and at position 2 by a 2,4-difluorophenyl group. It is an antifungal drug used for the treatment of mucosal candidiasis and for systemic infections including systemic candidiasis, coccidioidomycosis, and cryptococcosis.	3.37	1	1	conazole antifungal drug; difluorobenzene; tertiary alcohol; triazole antifungal drug	environmental contaminant; P450 inhibitor; xenobiotic
go 6976 [no description available]	2.89	3	0	indolocarbazole; organic heterohexacyclic compound	EC 2.7.11.13 (protein kinase C) inhibitor
haloperidol Haloperidol: A phenyl-piperidinyl-butyrophenone that is used primarily to treat SCHIZOPHRENIA and other PSYCHOSES. It is also used in schizoaffective disorder, DELUSIONAL DISORDERS, ballism, and TOURETTE SYNDROME (a drug of choice) and occasionally as adjunctive therapy in INTELLECTUAL DISABILITY and the chorea of HUNTINGTON DISEASE. It is a potent antiemetic and is used in the treatment of intractable HICCUPS. (From AMA Drug Evaluations Annual, 1994, p279). haloperidol : A compound composed of a central piperidine structure with hydroxy and p-chlorophenyl substituents at position 4 and an N-linked p-fluorobutyrophenone moiety.	2.89	3	0	aromatic ketone; hydroxypiperidine; monochlorobenzenes; organofluorine compound; tertiary alcohol	antidyskinesia agent; antiemetic; dopaminergic antagonist; first generation antipsychotic; serotonergic antagonist
homochlorocyclizine homochlorocyclizine: RN given refers to parent cpd	2.89	3	0	diarylmethane
hydroxyzine Hydroxyzine: A histamine H1 receptor antagonist that is effective in the treatment of chronic urticaria, dermatitis, and histamine-mediated pruritus. Unlike its major metabolite CETIRIZINE, it does cause drowsiness. It is also effective as an antiemetic, for relief of anxiety and tension, and as a sedative.. hydroxyzine : A N-alkylpiperazine that is piperzine in which the nitrogens atoms are substituted by 2-(2-hydroxyethoxy)ethyl and (4-chlorophenyl)(phenyl)methyl groups respectively.	2.89	3	0	hydroxyether; monochlorobenzenes; N-alkylpiperazine	anticoronaviral agent; antipruritic drug; anxiolytic drug; dermatologic drug; H1-receptor antagonist
ifenprodil ifenprodil: NMDA receptor antagonist	2.89	3	0	piperidines
isoniazid Hydra: A genus of freshwater polyps in the family Hydridae, order Hydroida, class HYDROZOA. They are of special interest because of their complex organization and because their adult organization corresponds roughly to the gastrula of higher animals.. hydrazide : Compounds derived from oxoacids RkE(=O)l(OH)m (l =/= 0) by replacing -OH by -NRNR2 (R groups are commonly H). (IUPAC).	2.04	1	0	carbohydrazide	antitubercular agent; drug allergen
1-(2-naphthalenyl)-3-[(phenylmethyl)-propan-2-ylamino]-1-propanone ZM39923: structure in first source	2.89	3	0	naphthalenes
ketamine Ketamine: A cyclohexanone derivative used for induction of anesthesia. Its mechanism of action is not well understood, but ketamine can block NMDA receptors (RECEPTORS, N-METHYL-D-ASPARTATE) and may interact with sigma receptors.. ketamine : A member of the class of cyclohexanones in which one of the hydrogens at position 2 is substituted by a 2-chlorophenyl group, while the other is substituted by a methylamino group.	2.89	3	0	cyclohexanones; monochlorobenzenes; secondary amino compound	analgesic; environmental contaminant; intravenous anaesthetic; neurotoxin; NMDA receptor antagonist; xenobiotic
ketoprofen Ketoprofen: An IBUPROFEN-type anti-inflammatory analgesic and antipyretic. It is used in the treatment of rheumatoid arthritis and osteoarthritis.. ketoprofen : An oxo monocarboxylic acid that consists of propionic acid substituted by a 3-benzoylphenyl group at position 2.	2.89	3	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
mebendazole Mebendazole: A benzimidazole that acts by interfering with CARBOHYDRATE METABOLISM and inhibiting polymerization of MICROTUBULES.. mebendazole : A carbamate ester that is methyl 1H-benzimidazol-2-ylcarbamate substituted by a benzoyl group at position 5.	2.89	3	0	aromatic ketone; benzimidazoles; carbamate ester	antinematodal drug; microtubule-destabilising agent; tubulin modulator
mephenesin Mephenesin: A centrally acting muscle relaxant with a short duration of action.. 1-(2-methylphenyl)glycerol : A glycerol ether in which a single 2-methylphenyl group is attached at position 1 of glycerol via an ether linkage.	2.89	3	0	aromatic ether; glycerol ether
mexiletine Mexiletine: Antiarrhythmic agent pharmacologically similar to LIDOCAINE. It may have some anticonvulsant properties.. mexiletine : An aromatic ether which is 2,6-dimethylphenyl ether of 2-aminopropan-1-ol.	2.38	2	0	aromatic ether; primary amino compound	anti-arrhythmia drug
niclosamide Niclosamide: An antihelmintic that is active against most tapeworms. (From Martindale, The Extra Pharmacopoeia, 30th ed, p48). niclosamide : A secondary carboxamide resulting from the formal condensation of the carboxy group of 5-chlorosalicylic acid with the amino group of 2-chloro-4-nitroaniline. It is an oral anthelmintic drug approved for use against tapeworm infections.	2.89	3	0	benzamides; C-nitro compound; monochlorobenzenes; salicylanilides; secondary carboxamide	anthelminthic drug; anticoronaviral agent; antiparasitic agent; apoptosis inducer; molluscicide; piscicide; STAT3 inhibitor
norfloxacin Norfloxacin: A synthetic fluoroquinolone (FLUOROQUINOLONES) with broad-spectrum antibacterial activity against most gram-negative and gram-positive bacteria. Norfloxacin inhibits bacterial DNA GYRASE.. norfloxacin : A quinolinemonocarboxylic acid with broad-spectrum antibacterial activity against most gram-negative and gram-positive bacteria. Norfloxacin is bactericidal and its mode of action depends on blocking of bacterial DNA replication by binding itself to an enzyme called DNA gyrase.	1.97	1	0	fluoroquinolone antibiotic; N-arylpiperazine; quinolinemonocarboxylic acid; quinolone antibiotic; quinolone	antibacterial drug; DNA synthesis inhibitor; environmental contaminant; xenobiotic
ofloxacin Ofloxacin: A synthetic fluoroquinolone antibacterial agent that inhibits the supercoiling activity of bacterial DNA GYRASE, halting DNA REPLICATION.. 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 : An oxazinoquinoline that is 2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinolin-7-one substituted by methyl, carboxy, fluoro, and 4-methylpiperazin-1-yl groups at positions 3, 6, 9, and 10, respectively.. ofloxacin : A racemate comprising equimolar amounts of levofloxacin and dextrofloxacin. It is a synthetic fluoroquinolone antibacterial agent which inhibits the supercoiling activity of bacterial DNA gyrase, halting DNA replication.	1.97	1	0	3-oxo monocarboxylic acid; N-arylpiperazine; N-methylpiperazine; organofluorine compound; oxazinoquinoline
orphenadrine Orphenadrine: A muscarinic antagonist used to treat drug-induced parkinsonism and to relieve pain from muscle spasm.. orphenadrine : A tertiary amino compound which is the phenyl-o-tolylmethyl ether of 2-(dimethylamino)ethanol.	2.04	1	0	ether; tertiary amino compound	antidyskinesia agent; antiparkinson drug; H1-receptor antagonist; muscarinic antagonist; muscle relaxant; NMDA receptor antagonist; parasympatholytic
oxonic acid Oxonic Acid: Antagonist of urate oxidase.	2.02	1	0	1,3,5-triazines; monocarboxylic acid
oxibendazole oxibendazole: structure	2.89	3	0	benzimidazoles; carbamate ester
4-(2'-methoxyphenyl)-1-(2'-(n-(2''-pyridinyl)-4-iodobenzamido)ethyl)piperazine 4-(2'-methoxyphenyl)-1-(2'-(N-(2''-pyridinyl)-4-iodobenzamido)ethyl)piperazine: a 5-HT(1A) ligand; structure in first source	2.89	3	0
1,7-dimethylxanthine 1,7-dimethylxanthine : A dimethylxanthine having the two methyl groups located at positions 1 and 7. It is a metabolite of caffeine and theobromine in animals.	2.94	4	0	dimethylxanthine	central nervous system stimulant; human blood serum metabolite; human xenobiotic metabolite; mouse metabolite
perphenazine Perphenazine: An antipsychotic phenothiazine derivative with actions and uses similar to those of CHLORPROMAZINE.. perphenazine : A phenothiazine derivative in which the phenothiazine tricycle carries a chloro substituent at the 2-position and a 3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl group at N-10.	2.89	3	0	N-(2-hydroxyethyl)piperazine; N-alkylpiperazine; organochlorine compound; phenothiazines	antiemetic; dopaminergic antagonist; phenothiazine antipsychotic drug
pimobendan pimobendan: produces arterial & venous dilatation in dogs; structure given in first source	2.89	3	0	benzimidazoles; pyridazinone	cardiotonic drug; EC 3.1.4.* (phosphoric diester hydrolase) inhibitor; vasodilator agent
ag 1879 3-(4-chlorophenyl)-1-(1,1-dimethylethyl)-1H-pyrazolo(3,4-d)pyrimidin-4-amine: Fyn kinase inhibitor	2.89	3	0	aromatic amine; monochlorobenzenes; pyrazolopyrimidine	beta-adrenergic antagonist; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor; geroprotector
probenecid Probenecid: The prototypical uricosuric agent. It inhibits the renal excretion of organic anions and reduces tubular reabsorption of urate. Probenecid has also been used to treat patients with renal impairment, and, because it reduces the renal tubular excretion of other drugs, has been used as an adjunct to antibacterial therapy.. probenecid : A sulfonamide in which the nitrogen of 4-sulfamoylbenzoic acid is substituted with two propyl groups.	1.98	1	0	benzoic acids; sulfonamide	uricosuric drug
3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-iodo-1H-indol-2-one [no description available]	2.59	2	0	indoles
ro 31-8220 Ro 31-8220: a protein kinase C inhibitor	2.89	3	0	imidothiocarbamic ester; indoles; maleimides	EC 2.7.11.13 (protein kinase C) inhibitor
ropinirole [no description available]	2.89	3	0	indolones; tertiary amine	antidyskinesia agent; antiparkinson drug; central nervous system drug; dopamine agonist
vorinostat Vorinostat: A hydroxamic acid and anilide derivative that acts as a HISTONE DEACETYLASE inhibitor. It is used in the treatment of CUTANEOUS T-CELL LYMPHOMA and SEZARY SYNDROME.. vorinostat : A dicarboxylic acid diamide comprising suberic (octanedioic) acid coupled to aniline and hydroxylamine. A histone deacetylase inhibitor, it is marketed under the name Zolinza for the treatment of cutaneous T cell lymphoma (CTCL).	2.89	3	0	dicarboxylic acid diamide; hydroxamic acid	antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor
terfenadine Terfenadine: A selective histamine H1-receptor antagonist devoid of central nervous system depressant activity. The drug was used for ALLERGY but withdrawn due to causing LONG QT SYNDROME.	1.97	1	0	diarylmethane
theobromine Theobromine: 3,7-Dimethylxanthine. The principle alkaloid in Theobroma cacao (the cacao bean) and other plants. A xanthine alkaloid that is used as a bronchodilator and as a vasodilator. It has a weaker diuretic activity than THEOPHYLLINE and is also a less powerful stimulant of smooth muscle. It has practically no stimulant effect on the central nervous system. It was formerly used as a diuretic and in the treatment of angina pectoris and hypertension. (From Martindale, The Extra Pharmacopoeia, 30th ed, pp1318-9). theobromine : A dimethylxanthine having the two methyl groups located at positions 3 and 7. A purine alkaloid derived from the cacao plant, it is found in chocolate, as well as in a number of other foods, and is a vasodilator, diuretic and heart stimulator.	2.72	3	0	dimethylxanthine	adenosine receptor antagonist; bronchodilator agent; food component; human blood serum metabolite; mouse metabolite; plant metabolite; vasodilator agent
2-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]-N,N-dimethylethanamine [no description available]	2.59	2	0	stilbenoid
trifluperidol Trifluperidol: A butyrophenone with general properties similar to those of HALOPERIDOL. It is used in the treatment of PSYCHOSES including MANIA and SCHIZOPHRENIA. (From Martindale, The Extra Pharmacopoeia, 30th ed, p621)	2.15	1	0	aromatic ketone
3-(5'-hydroxymethyl-2'-furyl)-1-benzylindazole 3-(5'-hydroxymethyl-2'-furyl)-1-benzylindazole: antineoplastic; activates platelet guanylate cyclase; a radiosensitizing agent and guanylate cyclase activator; structure in first source. lificiguat : A member of the class of indazoles that is 1H-indazole which is substituted by a benzyl group at position 1 and a 5-(hydroxymethyl)-2-furyl group at position 3. It is an activator of soluble guanylate cyclase and inhibits platelet aggregation.	2.89	3	0	aromatic primary alcohol; furans; indazoles	antineoplastic agent; apoptosis inducer; platelet aggregation inhibitor; soluble guanylate cyclase activator; vasodilator agent
zotepine zotepine: structure	2.89	3	0	dibenzothiepine; tertiary amino compound	alpha-adrenergic drug; second generation antipsychotic; serotonergic drug
alloxan Alloxan: Acidic compound formed by oxidation of URIC ACID. It is isolated as an efflorescent crystalline hydrate.. alloxan : A member of the class of pyrimidones, the structure of which is that of perhydropyrimidine substituted at C-2, -4, -5 and -6 by oxo groups.	2.02	1	0	pyrimidone	hyperglycemic agent; metabolite
uridine [no description available]	2.05	1	0	uridines	drug metabolite; fundamental metabolite; human metabolite
colchicine (S)-colchicine : A colchicine that has (S)-configuration. It is a secondary metabolite, has anti-inflammatory properties and is used to treat gout, crystal-induced joint inflammation, familial Mediterranean fever, and many other conditions.	2.89	3	0	alkaloid; colchicine	anti-inflammatory agent; gout suppressant; mutagen
benziodarone benziodarone: minor descriptor (75-89); on-line & INDEX MEDICUS search BENZOFURANS (68-89) & IODOBENZOATES (74)	2.89	3	0	aromatic ketone
cyclizine Cyclizine: A histamine H1 antagonist given by mouth or parenterally for the control of postoperative and drug-induced vomiting and in motion sickness. (From Martindale, The Extra Pharmacopoeia, 30th ed, p935). cyclizine : An N-alkylpiperazine in which one nitrogen of the piperazine ring is substituted by a methyl group, while the other is substituted by a diphenylmethyl group.	2.21	1	0	N-alkylpiperazine	antiemetic; central nervous system depressant; cholinergic antagonist; H1-receptor antagonist; local anaesthetic
trehalose alpha,alpha-trehalose : A trehalose in which both glucose residues have alpha-configuration at the anomeric carbon.	2.89	3	0	trehalose	Escherichia coli metabolite; geroprotector; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite
triclocarban triclocarban: bacteriostat; antiseptic in soaps & other cleansing solns; germicide; structure. triclocarban : A member of the class of phenylureas that is urea substituted by a 4-chlorophenyl group and a 3,4-dichlorophenyl group at positions 1 and 3 respectively.	2.89	3	0	dichlorobenzene; monochlorobenzenes; phenylureas	antimicrobial agent; antiseptic drug; disinfectant; environmental contaminant; xenobiotic
4-tert-octylphenol 4-tert-octylphenol: structure given in first source	2.89	3	0	alkylbenzene
ethamivan ethamivan: minor descriptor (65-72); major descriptor (73-86); on-line search BENZAMIDES (66-86); INDEX MEDICUS search BENZAMIDES (65-72); ETHAMIVAN (73-86). etamivan : Phenol substituted at C-2 and C-4 by a methoxy group and an N,N-diethylaminocarbonyl group respectively. A respiratory stimulant drug related to nikethamide, it has now fallen largely into disuse.	2.89	3	0	methoxybenzenes; phenols
aminophylline Aminophylline: A drug combination that contains THEOPHYLLINE and ethylenediamine. It is more soluble in water than theophylline but has similar pharmacologic actions. It's most common use is in bronchial asthma, but it has been investigated for several other applications.. aminophylline : A mixture comprising of theophylline and ethylenediamine in a 2:1 ratio.	3.09	5	0	mixture	bronchodilator agent; cardiotonic drug
methysergide Methysergide: An ergot derivative that is a congener of LYSERGIC ACID DIETHYLAMIDE. It antagonizes the effects of serotonin in blood vessels and gastrointestinal smooth muscle, but has few of the properties of other ergot alkaloids. Methysergide is used prophylactically in migraine and other vascular headaches and to antagonize serotonin in the carcinoid syndrome.. methysergide : A synthetic ergot alkaloid, structurally related to the oxytocic agent methylergonovine and to the potent hallucinogen LSD and used prophylactically to reduce the frequency and intensity of severe vascular headaches.	2.89	3	0	ergoline alkaloid
emetine Emetine: The principal alkaloid of ipecac, from the ground roots of Uragoga (or Cephaelis) ipecacuanha or U. acuminata, of the Rubiaceae. It is used as an amebicide in many different preparations and may cause serious cardiac, hepatic, or renal damage and violent diarrhea and vomiting. Emetine inhibits protein synthesis in EUKARYOTIC CELLS but not PROKARYOTIC CELLS.. emetine : A pyridoisoquinoline comprising emetam having methoxy substituents at the 6'-, 7'-, 10- and 11-positions. It is an antiprotozoal agent and emetic. It inhibits SARS-CoV2, Zika and Ebola virus replication and displays antimalarial, antineoplastic and antiamoebic properties.	2.89	3	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
podophyllotoxin Podophyllum: A genus of poisonous American herbs, family BERBERIDACEAE. The roots yield PODOPHYLLOTOXIN and other pharmacologically important agents. The plant was formerly used as a cholagogue and cathartic. It is different from the European mandrake, MANDRAGORA.	2.89	3	0	furonaphthodioxole; lignan; organic heterotetracyclic compound	antimitotic; antineoplastic agent; keratolytic drug; microtubule-destabilising agent; plant metabolite; tubulin modulator
acetylcysteine N-acetyl-L-cysteine : An N-acetyl-L-amino acid that is the N-acetylated derivative of the natural amino acid L-cysteine.	2.05	1	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
erythromycin Erythromycin: A bacteriostatic antibiotic macrolide produced by Streptomyces erythreus. Erythromycin A is considered its major active component. In sensitive organisms, it inhibits protein synthesis by binding to 50S ribosomal subunits. This binding process inhibits peptidyl transferase activity and interferes with translocation of amino acids during translation and assembly of proteins.. erythromycin : Any of several wide-spectrum macrolide antibiotics obtained from actinomycete Saccharopolyspora erythraea (formerly known as Streptomyces erythraeus).. erythromycin A : An erythromycin that consists of erythronolide A having 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl and 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residues attahced at positions 4 and 6 respectively.	1.96	1	0	cyclic ketone; erythromycin
etonitazene etonitazene: was heading 1979-94 (see under BENZIMIDAZOLES 1979-90); ETONITAZIN was see ETONITAZENE 1979-94; use BENZIMIDAZOLES to search ETONITAZENE 1979-94; narcotic analgesic similar to morphine in action; used mainly to study narcotic habituation, tolerance, and withdrawal in laboratory animals	2.89	3	0
d-alpha tocopherol Vitamin E: A generic descriptor for all TOCOPHEROLS and TOCOTRIENOLS that exhibit ALPHA-TOCOPHEROL activity. By virtue of the phenolic hydrogen on the 2H-1-benzopyran-6-ol nucleus, these compounds exhibit varying degree of antioxidant activity, depending on the site and number of methyl groups and the type of ISOPRENOIDS.. tocopherol : A collective name for a group of closely related lipids that contain a chroman-6-ol nucleus substituted at position 2 by a methyl group and by a saturated hydrocarbon chain consisting of three isoprenoid units. They are designated as alpha-, beta-, gamma-, and delta-tocopherol depending on the number and position of additional methyl substituents on the aromatic ring. Tocopherols occur in vegetable oils and vegetable oil products, almost exclusively with R,R,R configuration. Tocotrienols differ from tocopherols only in having three double bonds in the hydrocarbon chain.. vitamin E : Any member of a group of fat-soluble chromanols that exhibit biological activity against vitamin E deficiency. The vitamers in this class consists of a chroman-6-ol core which is substituted at position 2 by a methyl group and (also at position 2) either a saturated or a triply-unsaturated hydrocarbon chain consisting of three isoprenoid units. The major function of vitamin E is to act as a natural antioxidant by scavenging free radicals and molecular oxygen.. (R,R,R)-alpha-tocopherol : An alpha-tocopherol that has R,R,R configuration. The naturally occurring stereoisomer of alpha-tocopherol, it is found particularly in sunflower and olive oils.	1.98	1	0	alpha-tocopherol	algal metabolite; antiatherogenic agent; anticoagulant; antioxidant; antiviral agent; EC 2.7.11.13 (protein kinase C) inhibitor; immunomodulator; micronutrient; nutraceutical; plant metabolite
clothiapine clothiapine: was heading 1975-94 (was see under DIBENZOTHIAZEPINES 1975-90); CLOTIAPINE was see CLOTHIAPINE 1978-94; use DIBENZOTHIAZEPINES to search CLOTHIAPINE 1975-94; antipsychotic similar to clozapine	2.89	3	0	dibenzothiazepine
benperidol Benperidol: A butyrophenone with general properties similar to those of HALOPERIDOL. It has been used in the treatment of aberrant sexual behavior. (From Martindale, The Extra Pharmacopoeia, 30th ed, p567)	2.89	3	0	aromatic ketone
7-hydroxychlorpromazine 7-hydroxychlorpromazine: RN given refers to parent cpd	2.89	3	0	phenothiazines
camptothecin NSC 100880: carboxylate (opened lactone) form of camptothecin; RN refers to (S)-isomer; structure given in first source	2.89	3	0	delta-lactone; pyranoindolizinoquinoline; quinoline alkaloid; tertiary alcohol	antineoplastic agent; EC 5.99.1.2 (DNA topoisomerase) inhibitor; genotoxin; plant metabolite
thenalidine thenalidine: antihistaminic, antipruritic; RN in Chemline for thenalidine calcium: 67250-62-8; structure	2.89	3	0	dialkylarylamine; tertiary amino compound
bromocriptine Bromocriptine: A semisynthetic ergotamine alkaloid that is a dopamine D2 agonist. It suppresses prolactin secretion.	2.89	3	0	indole alkaloid	antidyskinesia agent; antiparkinson drug; dopamine agonist; hormone antagonist
dexchlorpheniramine dexchlorpheniramine: RN given refers to parent cpd(S)-isomer	2.89	3	0	chlorphenamine
dv 1006 [no description available]	2.89	3	0
7-ethoxycoumarin 7-ethoxycoumarin : A member of the class of coumarins that is umbelliferone in which the hydroxy group at position 7 is replaced by an ethoxy group.	1.98	1	0	aromatic ether; coumarins
climbazole 1-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-one : A ketone that is butan-2-one substituted by a 4-chlorophenoxy and a 1H-imidazol-1-yl group at position 1 and 2 methyl groups at position 3.	2.89	3	0	aromatic ether; hemiaminal ether; imidazoles; ketone; monochlorobenzenes
6-hydroxy-2,5,7,8-tetramethylchroman-2-carboxylic acid [no description available]	1.98	1	0	chromanol; monocarboxylic acid; phenols	antioxidant; ferroptosis inhibitor; neuroprotective agent; radical scavenger; Wnt signalling inhibitor
triadimenol triadimenol : A member of the class of triazoles that is 3,3-dimethyl-1-(1,2,4-triazol-1-yl)butane-1,2-diol substituted at position O1 by a 4-chlorophenyl group. A fungicide for cereals, beet and brassicas used to control a range of diseases including powdery mildew, rusts, bunts and smuts.	2.89	3	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
amonafide xanafide: salt formulation of amonafide; DNA-intercalating agent and topoisomerase II inhibitor	2.89	3	0	isoquinolines
flupirtine flupirtine: RN given refers to parent cpd without isomeric designation	2.89	3	0	aminopyridine
chaetochromin chaetochromin: from Chaetomium spp.; RN given refers to chaetochromin A	2.89	3	0
enoximone Enoximone: A selective phosphodiesterase inhibitor with vasodilating and positive inotropic activity that does not cause changes in myocardial oxygen consumption. It is used in patients with CONGESTIVE HEART FAILURE.	2.89	3	0	aromatic ketone
aripiprazole Aripiprazole: A piperazine and quinolone derivative that is used primarily as an antipsychotic agent. It is a partial agonist of SEROTONIN RECEPTOR, 5-HT1A and DOPAMINE D2 RECEPTORS, where it also functions as a post-synaptic antagonist, and an antagonist of SEROTONIN RECEPTOR, 5-HT2A. It is used for the treatment of SCHIZOPHRENIA and BIPOLAR DISORDER, and as an adjunct therapy for the treatment of depression.. aripiprazole : An N-arylpiperazine that is piperazine substituted by a 4-[(2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)oxy]butyl group at position 1 and by a 2,3-dichlorophenyl group at position 4. It is an antipsychotic drug used for the treatment of Schizophrenia, and other mood disorders.	2.89	3	0	aromatic ether; delta-lactam; dichlorobenzene; N-alkylpiperazine; N-arylpiperazine; quinolone	drug metabolite; H1-receptor antagonist; second generation antipsychotic; serotonergic agonist
adenosine quinquefolan B: isolated from roots of Panax quinquefolium L.; RN not in Chemline 10/87; RN from Toxlit	2.05	1	0	adenosines; purines D-ribonucleoside	analgesic; anti-arrhythmia drug; fundamental metabolite; human metabolite; vasodilator agent
aloxistatin aloxistatin: a membrane-permeable cysteine protease inhibitor. aloxistatin : An L-leucine derivative that is the amide obtained by formal condensation of the carboxy group of (2S,3S)-3-(ethoxycarbonyl)oxirane-2-carboxylic acid with the amino group of N-(3-methylbutyl)-L-leucinamide.	2.21	1	0	epoxide; ethyl ester; L-leucine derivative; monocarboxylic acid amide	anticoronaviral agent; cathepsin B inhibitor
indocate [no description available]	2.89	3	0
N(4)-acetylsulfathiazole N(4)-acetylsulfathiazole : A sulfonamide that is benzenesulfonamide substituted by an acetylamino group at position 4 and a 1,3-thiazol-2-yl group at the nitrogen atom. It is a metabolite of sulfathiazole.	2.89	3	0	1,3-thiazoles; acetamides; sulfonamide	marine xenobiotic metabolite
cyclizine hydrochloride [no description available]	2.59	2	0
2,3-trimethylene-4-quinazolone 2,3-trimethylene-4-quinazolone: structure in first source	2.89	3	0	quinazolines
1-methyluric acid 1-methyluric acid : An oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trione substituted by a methyl group at N-1. It is one of the metabolites of caffeine found in human urine.	12.12	33	3	oxopurine	human xenobiotic metabolite; mouse metabolite
3-methylxanthine 3-methyl-9H-xanthine : A 3-methylxanthine tautomer where the imidazole proton is located at the 9-position.. 3-methyl-7H-xanthine : A 3-methylxanthine tautomer where the imidazole proton is located at the 7-position.	6.99	29	3	3-methylxanthine	metabolite
danofloxacin [no description available]	2.89	3	0	quinolines
nitrefazole [no description available]	2.89	3	0	imidazoles
methotrimeprazine Methotrimeprazine: A phenothiazine with pharmacological activity similar to that of both CHLORPROMAZINE and PROMETHAZINE. It has the histamine-antagonist properties of the antihistamines together with CENTRAL NERVOUS SYSTEM effects resembling those of chlorpromazine. (From Martindale, The Extra Pharmacopoeia, 30th ed, p604). methotrimeprazine : A member of the class of phenothiazines that is 10H-phenothiazine substituted by a (2R)-3-(dimethylamino)-2-methylpropyl group and a methoxy group at positions 10 and 2 respectively.	2.89	3	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
honokiol [no description available]	2.89	3	0	biphenyls
9-methoxyellipticine 9-methoxyellipticine: RN given refers to parent cpd	2.89	3	0
3-aminophenoxazone 3-aminophenoxazone: also inhibits sulfatase; structure	2.89	3	0	phenoxazine
3-deazaneplanocin 3-deazaneplanocin: S-adenosylhomocysteine hydrolase antagonist	2.89	3	0
tryptanthrine tryptanthrine: minor constituent of traditional Chinese medicine qing dai	2.89	3	0	alkaloid antibiotic; organic heterotetracyclic compound; organonitrogen heterocyclic compound
1,3,7,9-tetramethyluric acid 1,3,7,9-tetramethyluric acid: RN from CHEMID. 1,3,7,9-tetramethyluric acid : An oxopurine that is uric acid in which the hydrogens at positions 1,3,7 and 9 are replaced by methyl groups. It is a purine alkaloid that is found in Chinese tea known as kucha (Camellia assamica var. kucha) and exhibits anti-inflammatory and analgesic properties.	2.43	2	0	oxopurine; purine alkaloid	analgesic; anti-inflammatory agent; human xenobiotic metabolite; plant metabolite
2-chlorodiazepam [no description available]	2.89	3	0
5,6-diamino-2,4-dihydroxypyrimidine 5,6-diamino-2,4-dihydroxypyrimidine: structure given in first source; RN given refers to parent compound. 5,6-diaminouracil : An aminouracil in which the ring hydrogens at positions 5 and 6 on uracil have been replaced by amino groups.	1.98	1	0	aminouracil; diamine; pyrimidone
Polycartine B [no description available]	2.89	3	0	phenazines
1,3,7-trimethylurate 1,3,7-trimethylurate : An organic anion obtained by deprotonation of 1,3,7-trimethyluric acid.. 1,3,7-trimethyluric acid : An oxopurine in which the purine ring is substituted by oxo groups at positions 2, 6, and 8, and the nitrogens at positions 1, 3, and 7 are substituted by methyl groups. It is a metabolite of caffeine.	2.96	4	0	oxopurine	human blood serum metabolite; human urinary metabolite; human xenobiotic metabolite; mouse metabolite
aminoquinuride dihydrochloride [no description available]	2.89	3	0
1-methylxanthine 1-methylxanthine: urinary metabolite of caffeine. 1-methylxanthine : A monomethylxanthine having the methyl group located at the 1-position. It is a metabolite of caffeine in humans.. 1-methyl-7H-xanthine : A 1-methylxanthine tautomer where the imidazole proton is located at the 7-position.	4.01	14	0	1-methylxanthine	mouse metabolite
3,7-dimethyluric acid 3,7-dimethyluric acid: structure given in first source. 3,7-dimethyluric acid : An oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trione substituted by methyl groups at N-3 and N-7.	2.41	2	0	oxopurine	metabolite; mouse metabolite
5-acetylamino-6-amino-3-methyluracil 5-acetylamino-6-amino-3-methyluracil: metabolite of caffeine	2.11	1	0	aromatic amide
1,7-dimethyluric acid 1,7-dimethyluric acid: urinary metabolite of caffeine. 1,7-dimethyluric acid : An oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trione substituted by methyl groups at N-1 and N-7. It is a metabolite of caffeine and is often found in human urine samples.	2.72	3	0	oxopurine	human xenobiotic metabolite; mouse metabolite
thioproperazine mesylate [no description available]	2.89	3	0	phenothiazines
n(6)-(delta(2)-isopentenyl)adenine N(6)-dimethylallyladenine : A 6-isopentenylaminopurine in which has the isopentenyl double bond is located between the 2 and 3 positions of the isopentenyl group.	2.89	3	0	6-isopentenylaminopurine	cytokinin
4-methyl-N-(phenylmethyl)benzenesulfonamide [no description available]	2.89	3	0	sulfonamide
zpck ZPCK: alkylates histidine residue at active center of bovine chymotrypsin	2.63	2	0
sr141716 [no description available]	2.89	3	0	amidopiperidine; carbohydrazide; dichlorobenzene; monochlorobenzenes; pyrazoles	anti-obesity agent; appetite depressant; CB1 receptor antagonist
(6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dienamide [no description available]	2.59	2	0	aromatic ketone
fingolimod fingolimod : An aminodiol that consists of propane-1,3-diol having amino and 2-(4-octylphenyl)ethyl substituents at the 2-position. It is a sphingosine 1-phosphate receptor modulator used for the treatment of relapsing-remitting multiple sclerosis. A prodrug, fingolimod is phosphorylated by sphingosine kinase to active metabolite fingolimod-phosphate, a structural analogue of sphingosine 1-phosphate.	2.89	3	0	aminodiol; primary amino compound	antineoplastic agent; CB1 receptor antagonist; immunosuppressive agent; prodrug; sphingosine-1-phosphate receptor agonist
tesmilifene [no description available]	2.89	3	0	diarylmethane
sr 27897 SR 27897: structure given in first source; a CCK(A) receptor antagonist	2.89	3	0	indolyl carboxylic acid
n-(n-(3-carboxyoxirane-2-carbonyl)leucyl)isoamylamine N-(N-(3-carboxyoxirane-2-carbonyl)leucyl)isoamylamine: inhibits calcium-activated neutral protease; see also record for E-64; RN given refers to (2-S-(2alpha,3beta)(R*)-isomer)	2.89	3	0	leucine derivative
norketamine norketamine: metabolite of ketamine; RN given refers to cpd without isomeric designation	2.89	3	0	organochlorine compound
4-oxo-enoxacin 4-oxo-enoxacin: enoxacin metabolite	1.97	1	0
indatraline indatraline: RN given for (trans)-isomer; structure in first source	2.63	2	0	indanes
methotrexate [no description available]	2.89	3	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
salvinorin a salvinorin A: from the herb, Salvia divinorum	2.21	1	0	organic heterotricyclic compound; organooxygen compound	metabolite; oneirogen
4-diethoxyphosphorylmethyl-n-(4-bromo-2-cyanophenyl)benzamide 4-diethoxyphosphorylmethyl-N-(4-bromo-2-cyanophenyl)benzamide: increases lipoprotein lipase activity with resulting elevation of high density lipoprotein cholesterol	2.89	3	0
n,n-di-n-hexyl-2-(4-fluorophenyl)indole-3-acetamide N,N-di-n-hexyl-2-(4-fluorophenyl)indole-3-acetamide: binds with high affinity to glial mitochondrial diazepam binding inhibitor receptors & increases mitochondrial steroidogenesis	2.89	3	0	phenylindole
l 741626 3-(4-(4-chlorophenyl-4-hydroxypiperidino)methyl)indole: structure in first source	2.89	3	0	piperidines
dx 8951 [no description available]	2.89	3	0	pyranoindolizinoquinoline
hydroxyl radical Hydroxyl Radical: The univalent radical OH. Hydroxyl radical is a potent oxidizing agent.	2.1	1	0	oxygen hydride; oxygen radical; reactive oxygen species
tipifarnib [no description available]	2.89	3	0	imidazoles; monochlorobenzenes; primary amino compound; quinolone	antineoplastic agent; apoptosis inducer; EC 2.5.1.58 (protein farnesyltransferase) inhibitor
cyc 202 seliciclib : 2,6-Diaminopurine carrying benzylamino, (2R)-1-hydroxybutan-2-yl and isopropyl substituents at C-6, C-2-N and N-9 respectively. It is an experimental drug candidate in the family of pharmacological cyclin-dependent kinase (CDK) inhibitors.	2.89	3	0	2,6-diaminopurines	antiviral drug; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor
avasimibe [no description available]	2.89	3	0	monoterpenoid
l 163191 [no description available]	2.89	3	0
dizocilpine [no description available]	2.89	3	0	secondary amino compound; tetracyclic antidepressant	anaesthetic; anticonvulsant; neuroprotective agent; nicotinic antagonist; NMDA receptor antagonist
s-benzylcysteine [no description available]	2.89	3	0	S-aryl-L-cysteine zwitterion
chelidonine chelidonine: benzophenanthridine derived from scoulerine from Chelidonium majus; RN given refers to parent cpd (chelidonine, (5bR-(5balpha,6beta,12alpha))-isomer)	2.89	3	0	alkaloid antibiotic; alkaloid fundamental parent; benzophenanthridine alkaloid
lapatinib [no description available]	2.89	3	0	furans; organochlorine compound; organofluorine compound; quinazolines	antineoplastic agent; tyrosine kinase inhibitor
roxindole [no description available]	2.89	3	0	indoles	alpha-adrenergic antagonist; serotonergic drug
conidendrin [no description available]	2.89	3	0
Porfiromycine [no description available]	2.89	3	0	mitomycin
nsc 95397 [no description available]	2.89	3	0	1,4-naphthoquinones
4-methyl-2-quinazolinamine 4-methyl-2-quinazolinamine: from Streptomyces of TCM plant; structure in first source	2.89	3	0
2-glycineamide-5-chlorophenyl-2-pyrryl ketone [no description available]	2.89	3	0
niguldipine hydrochloride [no description available]	2.63	2	0
2,5-bis(5-hydroxymethyl-2-thienyl)furan [no description available]	2.89	3	0	thiophenes
ritonavir Ritonavir: An HIV protease inhibitor that works by interfering with the reproductive cycle of HIV. It also inhibits CYTOCHROME P-450 CYP3A.. ritonavir : An L-valine derivative that is L-valinamide in which alpha-amino group has been acylated by a [(2-isopropyl-1,3-thiazol-4-yl)methyl]methylcarbamoyl group and in which a hydrogen of the carboxamide amino group has been replaced by a (2R,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl group. A CYP3A inhibitor and antiretroviral drug from the protease inhibitor class used to treat HIV infection and AIDS, it is often used as a fixed-dose combination with another protease inhibitor, lopinavir. Also used in combination with dasabuvir sodium hydrate, ombitasvir and paritaprevir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver.	2.89	3	0	1,3-thiazoles; carbamate ester; carboxamide; L-valine derivative; ureas	antiviral drug; environmental contaminant; HIV protease inhibitor; xenobiotic
bardoxolone methyl methyl 2-cyano-3,12-dioxooleana-1,9(11)-dien-28-oate: structure in first source	2.21	1	0	cyclohexenones
Destruxin B [no description available]	2.89	3	0	cyclodepsipeptide
tosylphenylalanyl chloromethyl ketone Tosylphenylalanyl Chloromethyl Ketone: An inhibitor of Serine Endopeptidases. Acts as alkylating agent and is known to interfere with the translation process.. N-tosyl-L-phenylalanyl chloromethyl ketone : The N-tosyl derivative of L-phenylalanyl chloromethyl ketone.	2.89	3	0	alpha-chloroketone; sulfonamide	alkylating agent; serine proteinase inhibitor
trichostatin a trichostatin A: chelates zinc ion in the active site of histone deacetylases, resulting in preventing histone unpacking so DNA is less available for transcription; do not confuse with TRICHOSANTHIN which is a protein; found in STREPTOMYCES	2.21	1	0	antibiotic antifungal agent; hydroxamic acid; trichostatin	bacterial metabolite; EC 3.5.1.98 (histone deacetylase) inhibitor; geroprotector
sitafloxacin [no description available]	2.21	1	0	fluoroquinolone antibiotic; quinolines; quinolone antibiotic
2'-c-methylcytidine 2'-C-methylcytidine: structure in first source	2.89	3	0
jp-1302 [no description available]	2.89	3	0
7-chloro-5,10-dihydrothieno[3,4-b][1,5]benzodiazepin-4-one [no description available]	2.89	3	0	benzodiazepine
tenatoprazole Tenatoprazole: structure in first source	2.89	3	0	imidazopyridine
s 1033 [no description available]	2.89	3	0	(trifluoromethyl)benzenes; imidazoles; pyridines; pyrimidines; secondary amino compound; secondary carboxamide	anticoronaviral agent; antineoplastic agent; tyrosine kinase inhibitor
5-[(2-fluoroanilino)methyl]-8-quinolinol [no description available]	2.89	3	0	hydroxyquinoline
benidipine hydrochloride [no description available]	2.59	2	0
benidipine benidipine: RN refers to (R,R)-(+-)-isomer	2.21	1	0
2-(1,3-benzoxazol-2-ylamino)-5-spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]one [no description available]	2.89	3	0	quinazolines
chlorprothixene (E)-chlorprothixene : A chlorprothixene in which the double bond adopts an (E)-configuration.	2.89	3	0	chlorprothixene
jrf 12 N2,N4-dibenzylquinazoline-2,4-diamine: a selective, potent, reversible, and ATP-competitive p97 inhibitor	2.89	3	0
5-amino-3-(4-methoxyphenyl)-4-oxo-1-thieno[3,4-d]pyridazinecarboxylic acid ethyl ester [no description available]	2.89	3	0	methoxybenzenes; substituted aniline
3-hydroxypyridine, sodium salt [no description available]	2.89	3	0
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-naphthalenecarboxamide [no description available]	2.89	3	0	naphthalenecarboxamide
5-[(2-bromoanilino)methyl]-8-quinolinol [no description available]	2.89	3	0	hydroxyquinoline
3-amino-n-(4-methoxybenzyl)-4,6-dimethylthieno(2,3-b)pyridine-2-carboxamide 3-amino-N-(4-methoxybenzyl)-4,6-dimethylthieno(2,3-b)pyridine-2-carboxamide: structure in first source	2.89	3	0
N-[(2-methoxyphenyl)methyl]-4-(1-piperidinyl)aniline [no description available]	2.89	3	0	aromatic amine
1-[4-(4-bromophenyl)-2-thiazolyl]-4-piperidinecarboxamide [no description available]	2.89	3	0	piperidinecarboxamide
5-[[2-(trifluoromethyl)anilino]methyl]-8-quinolinol [no description available]	2.89	3	0	hydroxyquinoline
N-[3-[2-[(4-methyl-2-pyridinyl)amino]-4-thiazolyl]phenyl]acetamide [no description available]	2.89	3	0	acetamides; anilide
5-bromo-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-thiophenecarboxamide [no description available]	2.89	3	0	aromatic amide; thiophenes
6-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-4-pyrimidinone [no description available]	2.89	3	0	dimethoxybenzene
N-[4-[(3,4-dimethyl-5-isoxazolyl)sulfamoyl]phenyl]-6,8-dimethyl-2-(2-pyridinyl)-4-quinolinecarboxamide [no description available]	2.89	3	0	aromatic amide
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-4-isoxazolecarboxamide [no description available]	2.89	3	0	aromatic ether
3-chloro-1-(2,5-dimethoxyphenyl)-4-(1-piperidinyl)pyrrole-2,5-dione [no description available]	2.89	3	0	maleimides
Src Inhibitor-1 Src Inhibitor-1 : A member of the class of quinazolines that is quinazoline which is substituted at position 4 by a p-phenoxyanilino group and at positions 6 and 7 by methoxy groups. It is a potent, competitive dual site (both the ATP- and peptide-binding) Src kinase inhibitor. Src Inhibitor-1 is one of the 'gold standards' for Src kinase inhibition that has been shown to use PP1 or PP2 in parallel with Src-I1 to inhbit Src family kinases.	2.89	3	0	aromatic ether; polyether; quinazolines; secondary amino compound	EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one [no description available]	2.89	3	0	dimethoxybenzene
2-phenyl-N-[4-(2-thiazolylsulfamoyl)phenyl]-4-quinolinecarboxamide [no description available]	2.89	3	0	quinolines
3-(2,5-dimethyl-1-phenyl-3-pyrrolyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine [no description available]	2.89	3	0	pyrroles
bi-78d3 [no description available]	2.89	3	0	aryl sulfide
kartogenin kartogenin: promotes chondrocyte differentiation; structure in first source	2.89	3	0
toremifene Toremifene: A first generation selective estrogen receptor modulator (SERM). Like TAMOXIFEN, it is an estrogen agonist for bone tissue and cholesterol metabolism but is antagonistic on mammary and uterine tissue.	2.21	1	0	aromatic ether; organochlorine compound; tertiary amine	antineoplastic agent; bone density conservation agent; estrogen antagonist; estrogen receptor modulator
vx-745 [no description available]	2.89	3	0	aryl sulfide; dichlorobenzene; difluorobenzene; pyrimidopyridazine	anti-inflammatory drug; apoptosis inducer; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor
dasatinib N-(2-chloro-6-methylphenyl)-2-((6-(4-(2-hydroxyethyl)piperazin-1-yl)-2-methylpyrimidin-4-yl)amino)-1,3-thiazole-5-carboxamide: a dasatinib prodrug; structure in first source. dasatinib (anhydrous) : An aminopyrimidine that is 2-methylpyrimidine which is substituted at position 4 by the primary amino group of 2-amino-1,3-thiazole-5-carboxylic acid and at position 6 by a 4-(2-hydroxyethyl)piperazin-1-yl group, and in which the carboxylic acid group has been formally condensed with 2-chloro-6-methylaniline to afford the corresponding amide. A multi-targeted kinase inhibitor, it is used, particularly as the monohydrate, for the treatment of chronic, accelerated, or myeloid or lymphoid blast phase chronic myeloid leukemia. Note that the name 'dasatinib' is used to refer to the monohydrate (USAN) as well as to anhydrous dasatinib (INN).	2.89	3	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
zd 6474 CH 331: structure in first source	2.89	3	0	aromatic ether; organobromine compound; organofluorine compound; piperidines; quinazolines; secondary amine	antineoplastic agent; tyrosine kinase inhibitor
N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide [no description available]	2.63	2	0	indoles
nih-12848 NIH-12848: inhibits phosphatidylinositol 5-phosphate 4-kinase gamma; structure in first source	2.89	3	0
2,4-dioxo-3-pentyl-N-[3-(1-piperidinyl)propyl]-1H-quinazoline-7-carboxamide [no description available]	2.89	3	0	quinazolines
[1-(3-methylphenyl)-5-benzimidazolyl]-(1-piperidinyl)methanone [no description available]	2.89	3	0	benzimidazoles
2-[[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)thio]methyl]benzonitrile [no description available]	2.89	3	0	imidazopyridine
3-[(3-fluorophenyl)methyl]-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one [no description available]	2.89	3	0	aromatic ketone
4-[[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-8-purinyl]methyl]-1-piperazinecarboxylic acid ethyl ester [no description available]	2.89	3	0	oxopurine
N,N-dimethylcarbamodithioic acid (1-acetamido-2,2,2-trichloroethyl) ester [no description available]	2.89	3	0	organonitrogen compound; organosulfur compound
6-bromo-2-(4-methylphenyl)-N-[(1-methyl-4-pyrazolyl)methyl]-4-quinolinecarboxamide [no description available]	2.89	3	0	quinolines
LSM-1924 [no description available]	2.89	3	0	organic heterotricyclic compound; organooxygen compound
ferrostatin-1 ferrostatin-1: inhibits ferroptosis, an iron-dependent form of nonapoptotic cell death; structure in first source. ferrostatin-1 : An ethyl ester resulting from the formal condensation of the carboxy group of 3-amino-4-(cyclohexylamino)benzoic acid with ethanol. It is a potent inhibitor of ferroptosis, a distinct non-apoptotic form of cell death caused by lipid peroxidation. It is also a radical-trapping antioxidant and has the ability to reduce the accumulation of lipid peroxides and chain-carrying peroxyl radicals.	2.89	3	0	ethyl ester; primary arylamine; substituted aniline	antifungal agent; antioxidant; ferroptosis inhibitor; neuroprotective agent; radiation protective agent; radical scavenger
6-(2-methyl-1-piperidinyl)-5-nitro-4-pyrimidinamine [no description available]	2.89	3	0	C-nitro compound
rabeprazole(1-) [no description available]	2.63	2	0	organic nitrogen anion
ncgc00099374 [no description available]	2.89	3	0
2-nitro-4-[(6-nitro-4-quinolinyl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide [no description available]	2.89	3	0	benzamides
luteolin [no description available]	2.89	3	0	3'-hydroxyflavonoid; tetrahydroxyflavone	angiogenesis inhibitor; anti-inflammatory agent; antineoplastic agent; apoptosis inducer; c-Jun N-terminal kinase inhibitor; EC 2.3.1.85 (fatty acid synthase) inhibitor; immunomodulator; nephroprotective agent; plant metabolite; radical scavenger; vascular endothelial growth factor receptor antagonist
cyclosporine [no description available]	2.21	1	0
kaempferol [no description available]	2.89	3	0	7-hydroxyflavonol; flavonols; tetrahydroxyflavone	antibacterial agent; geroprotector; human blood serum metabolite; human urinary metabolite; human xenobiotic metabolite; plant metabolite
genistein [no description available]	2.89	3	0	7-hydroxyisoflavones	antineoplastic agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; geroprotector; human urinary metabolite; phytoestrogen; plant metabolite; tyrosine kinase inhibitor
mycophenolate mofetil mycophenolate mofetil : A carboxylic ester resulting from the formal condensation between the carboxylic acid group of mycophenolic acid and the hydroxy group of 2-(morpholin-4-yl)ethanol. In the liver, it is metabolised to mycophenolic acid, an immunosuppressant for which it is a prodrug. It is widely used to prevent tissue rejection following organ transplants as well as for the treatment of certain autoimmune diseases.	2.89	3	0	carboxylic ester; ether; gamma-lactone; phenols; tertiary amino compound	anticoronaviral agent; EC 1.1.1.205 (IMP dehydrogenase) inhibitor; immunosuppressive agent; prodrug
bruceantin [no description available]	2.89	3	0	triterpenoid
chrysin chrysin : A dihydroxyflavone in which the two hydroxy groups are located at positions 5 and 7.	2.89	3	0	7-hydroxyflavonol; dihydroxyflavone	anti-inflammatory agent; antineoplastic agent; antioxidant; EC 2.7.11.18 (myosin-light-chain kinase) inhibitor; hepatoprotective agent; plant metabolite
daidzein [no description available]	2.89	3	0	7-hydroxyisoflavones	antineoplastic agent; EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor; EC 3.2.1.20 (alpha-glucosidase) inhibitor; phytoestrogen; plant metabolite
neticonazole neticonazole: RN refers to (E)-isomer. neticonazole : An enamine that is ethene which is substituted at positions 1, 1, and 2 by o-pentoxyphenyl, 1H-imidazol-1-yl, and methylthio groups, respectively (the E isomer). An inhibitor of P450-dependent C-14alpha-demethylation of lanosterol (preventing conversion to ergosterol and inhibiting cell wall synthesis in fungi), it is used in Japan (generally as the corresponding hydrochloride salt) as an antifungal drug for the treatment of superficial skin infections.	2.89	3	0	aromatic ether; benzenes; conazole antifungal drug; enamine; imidazole antifungal drug; imidazoles; methyl sulfide	antifungal drug; EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor
N-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoylethanolamine synaptamide: structurally similar to the endocannabinoid N-arachidonoylethanolamine (anandamide). N-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoylethanolamine : An N-acylethanolamine 22:6 that is the ethanolamide of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid.	2.89	3	0	endocannabinoid; N-acylethanolamine 22:6
n-oleoylethanolamine N-oleoylethanolamine: ceramidase inhibitor. oleoyl ethanolamide : An N-(long-chain-acyl)ethanolamine that is the ethanolamide of oleic acid. The monounsaturated analogue of the endocannabinoid anandamide.	2.89	3	0	endocannabinoid; N-(long-chain-acyl)ethanolamine; N-acylethanolamine 18:1	EC 3.5.1.23 (ceramidase) inhibitor; geroprotector; PPARalpha agonist
alpha-zearalenol [no description available]	2.89	3	0	macrolide
6-methylpurine 6-methylpurine : Purine bearing a methyl substituent at position 6.	2	1	0	purines	EC 2.4.2.1 (purine-nucleoside phosphorylase) inhibitor
su 9516 [no description available]	2.89	3	0
N-(4-bromo-3-methylphenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine [no description available]	2.89	3	0	triazolopyrimidines
sb 277011 SB 277011: structure in first source	2.89	3	0
sb 223412 SB 223412: SB-223412 is the (S)-(-)-isomer; RN given for (S)-isomer; structure in first source	2.89	3	0
sr 59230a [no description available]	2.89	3	0	tetralins
3-[6-[4-(trifluoromethoxy)anilino]-4-pyrimidinyl]benzamide [no description available]	2.89	3	0	pyrimidines
kn 62 KN 62: inhibitor of Ca/calmodulin-dependent protein kinase II	2.89	3	0	piperazines
MeJA [no description available]	2.89	3	0	Jasmonate derivatives
1h-pyrrole-2,5-dione, 3-(1-methyl-1h-indol-3-yl)-4-(1-methyl-6-nitro-1h-indol-3-yl)- 1H-pyrrole-2,5-dione, 3-(1-methyl-1H-indol-3-yl)-4-(1-methyl-6-nitro-1H-indol-3-yl)-: structure in first source	2.89	3	0
pd 161570 PD 161570: structure in first source	2.89	3	0
su 11248 [no description available]	2.15	1	0	monocarboxylic acid amide; pyrroles	angiogenesis inhibitor; antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; immunomodulator; neuroprotective agent; vascular endothelial growth factor receptor antagonist
palbociclib [no description available]	2.89	3	0	aminopyridine; aromatic ketone; cyclopentanes; piperidines; pyridopyrimidine; secondary amino compound; tertiary amino compound	antineoplastic agent; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor
jnj-7706621 [no description available]	2.89	3	0	sulfonamide
6-chloropurine [no description available]	2	1	0	purines
virginiamycin factor s1 virginiamycin factor S1: a component of VIRGINIAMYCIN; was EP to VIRGINIAMYCIN 1992-2001. virginiamycin S1 : A cyclodepsipeptide that is N-(3-hydroxypicolinoyl)-L-threonyl-D-alpha-aminobutyryl-L-prolyl-N-methyl-L-phenylalanyl-4-oxo-L-pipecoloyl-L-2-phenylglycine in which the carboxy group of the 2-phenylglycine moiety has undergone formal intramolecular condensation with the hydroxy group of the N-(3-hydroxypicolinoyl)-L-threonyl to give the corresponding 19-membered ring lactone. It is one of the two major components of the antibacterial drug virginiamycin, produced by Streptomyces virginiae, S. loidensis, S. mitakaensis, S. pristina-spiralis, S. ostreogriseus, and others.	2.89	3	0	cyclodepsipeptide; macrolide antibiotic	antibacterial drug; bacterial metabolite
fenoterol fenoterol hydrobromide : The hydrobromide salt of fenoterol. A beta2-adrenergic agonist, it is used as a bronchodilator in the management of reversible airway obstruction.	2.63	2	0	hydrobromide	beta-adrenergic agonist; bronchodilator agent; sympathomimetic agent
xib 4035 XIB 4035: a GFRalpha-1 agonist; structure in first source	2.89	3	0
gw-5074 [no description available]	2.21	1	0
belotecan belotecan: structure in first source	2.89	3	0	pyranoindolizinoquinoline
norgestimate [no description available]	2.89	3	0	ketoxime; steroid ester; terminal acetylenic compound	contraceptive drug; progestin; synthetic oral contraceptive
b 43 RK-24466 : A member of the class of pyrrolopyrimidines that is 7H-pyrrolo[2,3-d]pyrimidine substituted by amino, 4-phenoxyphenyl, and cyclopentyl groups at positions 4, 5 and 7, respectively. It is a potent inhibitor of Lck that inhibits Lck (64-509) and LckCD isoforms (IC50 of less than 1 and 2 nM, respectively).	2.89	3	0	aromatic amine; aromatic ether; cyclopentanes; primary amino compound; pyrrolopyrimidine	EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor; geroprotector
4-(2' methoxyphenyl)-1-(2'-(n-(2''-pyridinyl)-4-fluorobenzamido)ethyl)piperazine [no description available]	2.89	3	0
methiazole methiazole: a parasitostatic agent	2.89	3	0	benzimidazoles; carbamate ester
sb 218795 SB 218795: structure in first source	2.89	3	0	quinolines
bvt.948 [no description available]	2.89	3	0
fk 866 N-(4-(1-benzoylpiperidin-4-yl)butyl)-3-(pyridin-3-yl)acrylamide: inhibits nicotinamide phosphoribosyltransferase; structure in first source	2.21	1	0	benzamides; N-acylpiperidine
a 38503 [no description available]	2.89	3	0
parthenolide [no description available]	2.58	2	0	sesquiterpene lactone	drug allergen; inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug; peripheral nervous system drug
krn 633 N-(2-chloro-4-((6,7-dimethoxy-4-quinazolinyl)oxy)phenyl)-N'-propylurea: a VEGF receptor-2 tyrosine kinase inhibitor; structure in first source	2.89	3	0
5-amino-4-oxo-3-phenyl-1-thieno[3,4-d]pyridazinecarboxylic acid [no description available]	2.89	3	0	organonitrogen heterocyclic compound; organosulfur heterocyclic compound
gw 501516 GW 501516: a selective PPARdelta agonist; structure in first source. GW 501516 : An aromatic ether that is phenoxyacetic acid in which the phenyl group is substituted at position 2 by a methyl group and at position 4 by a (1,3-thiazol-5-ylmethyl)sulfanediyl group, and in which the 1,3-thiazolyl group is substituted at positions 2 and 4 by p-trifluoromethylphenyl and methyl groups, respectively.	2.89	3	0	1,3-thiazoles; aromatic ether; aryl sulfide; monocarboxylic acid; organofluorine compound	carcinogenic agent; PPARbeta/delta agonist
dolastatin 10 dolastatin 10: from mollusk Dolabella auricularia; contains four amino acids, dolavaline, dolaisoleucine, dolaproine, valine and the primary amine dolaphenine; deo-dolastatin 10 is a new dolastatin 10 chiral derivative with MW of 784. dolastatin 10 : A tetrapeptide that is isolated from the sea hare Dolabella auricularia. It is a potent anticancer agent which inhibits tubulin polymerization.	2.89	3	0	1,3-thiazoles; tetrapeptide	animal metabolite; antineoplastic agent; apoptosis inducer; marine metabolite; microtubule-destabilising agent
spc-839 SPC-839: an inhibitor of activator protein 1; structure in first source	2.89	3	0
midostaurin midostaurin : An organic heterooctacyclic compound that is the N-benzoyl derivative of staurosporine.	2.89	3	0	benzamides; gamma-lactam; indolocarbazole; organic heterooctacyclic compound	antineoplastic agent; EC 2.7.11.13 (protein kinase C) inhibitor
valnemulin [no description available]	2.63	2	0
nu 7026 2-(morpholin-4-yl)benzo(h)chromen-4-one: a radiosensitizing agent that inhibits DNA-dependent protein kinase; structure in first source	2.89	3	0	organic heterotricyclic compound; organooxygen compound
osi 930 OSI 930: inhibits both receptor tyrosine kinase Kit and kinase insert domain receptor; structure in first source	2.89	3	0	aromatic amide
ticagrelor Ticagrelor: An adenosine triphosphate analogue and reversible P2Y12 PURINORECEPTOR antagonist that inhibits ADP-mediated PLATELET AGGREGATION. It is used for the prevention of THROMBOEMBOLISM by patients with ACUTE CORONARY SYNDROME or a history of MYOCARDIAL INFARCTION.. ticagrelor : A triazolopyrimidine that is an adenosine isostere; the cyclopentane ring is similar to ribose and the nitrogen-rich [1,2,3]triazolo[4,5-d]pyrimidine moiety resembles the nucleobase adenine. A platelet aggregation inhibitor which is used for prevention of thromboembolic events in patients with acute coronary syndrome.	2.89	3	0	aryl sulfide; hydroxyether; organofluorine compound; secondary amino compound; triazolopyrimidines	P2Y12 receptor antagonist; platelet aggregation inhibitor
l 692585 [no description available]	2.89	3	0	peptide
pi103 PI103: pyridofuropyrimidine antineoplastic; a potent inhibitor of class I phosphatidylinositide 3-kinases (PI3K); structure in first soruce	2.89	3	0	aromatic amine; morpholines; organic heterotricyclic compound; phenols; tertiary amino compound	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; mTOR inhibitor
nnc 26-9100 NNC 26-9100: structure in first source	2.89	3	0	aminopyridine
2-(3-chlorobenzyloxy)-6-(piperazin-1-yl)pyrazine [no description available]	2.89	3	0
tivozanib N-(2-chloro-4-((6,7-dimethoxy-4-quinolyl)oxy)phenyl)-N'-(5-methyl-3-isoxazolyl)urea: KNR-951 is the HCl, monohydrate salt; an antineoplastic agent; structure in first source	2.89	3	0	aromatic ether
hki 272 [no description available]	2.21	1	0	nitrile; quinolines	antineoplastic agent; tyrosine kinase inhibitor
n-(6-chloro-7-methoxy-9h-beta-carbolin-8-yl)-2-methylnicotinamide [no description available]	2.89	3	0
tae226 TAE226: an adhesion kinase inhibitor, offers an attractive therapeutic approach in ovarian carcinoma; structure in first source	2.89	3	0	morpholines
gw0742 GW 610742: structure in first source	2.89	3	0	monocarboxylic acid
u 18666a 3-beta-(2-(diethylamino)ethoxy)androst-5-en-17-one: inhibits cycloartenol synthase. 3beta-(2-diethylaminoethoxy)androst-5-en-17-one hydrochloride : A hydrochloride obtained by reaction of 3beta-(2-diethylaminoethoxy)androst-5-en-17-one with one equivalent of hydrochloric acid. It is a cholesterol synthesis and transport inhibitor.	2.89	3	0	hydrochloride	antiviral agent; EC 1.3.1.72 (Delta(24)-sterol reductase) inhibitor; Hedgehog signaling pathway inhibitor; nicotinic antagonist; sterol biosynthesis inhibitor
sb 525334 6-(2-tert-butyl-5-(6-methylpyridin-2-yl)-1H-imidazol-4-yl)quinoxaline: a TGF-betaR kinase inhibitor	2.89	3	0	quinoxaline derivative
bx795 BX795: structure in first source	2.89	3	0	ureas
azd 6244 AZD 6244: a MEK inhibitor	2.89	3	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
1-(2-(1-adamantyl)ethyl)-1-pentyl-3-(3-(4-pyridyl)propyl)urea 1-(2-(1-adamantyl)ethyl)-1-pentyl-3-(3-(4-pyridyl)propyl)urea: structure in first source	2.89	3	0
bay 61-3606 [no description available]	2.89	3	0	pyrimidines
sd-208 [no description available]	2.89	3	0
crenolanib [no description available]	2.89	3	0	aminopiperidine; aromatic ether; benzimidazoles; oxetanes; quinolines; tertiary amino compound	angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor
cj 033466 CJ 033466: structure in first source	2.89	3	0
cc 401 CC 401: an anthrapyrazolone	2.89	3	0	pyrazoles; ring assembly
PB28 PB28 : A member of the class of tetralins that is tetralin that is substituted by 3-(4-cyclohexylpiperazin-1-yl)propyl and methoxy groups at positions 1 and 5, respectively. It is a sigma 2 (sigma2) receptor agonist (Ki = 0.68 nM) and exhibits antineoplastic and anti SARS-CoV-2 activities.	2.89	3	0	aromatic ether; piperazines; tetralins	anticoronaviral agent; antineoplastic agent; apoptosis inducer; sigma-2 receptor agonist
arterolane arterolane: a trioxolane with antimalarial activity; structure in first source. arterolane : An oxaspiro compound that is dispiro[cyclohexane-1,3'-[1,2,4]trioxolane-5',2''-tricyclo[3.3.1.1(3,7)]decane] substituted by a 2-[(2-amino-2-methylpropyl)amino]-2-oxoethyl group at position 4s. Its maleic acid salt is used as an antimalarial drug in combination with piperaquine.	2.89	3	0
cariprazine cariprazine: Structure in first source. cariprazine : An N-alkylpiperazine that is N,N-dimethyl-N'-{trans-4-[2-(piperazin-1-yl)ethyl]cyclohexyl}urea substituted at position 4 on the piperazine ring by a 2,3-dichlorophenyl group. Used (as the hydrochloride salt) for treatment of schizophrenia and bipolar disorder.	2.89	3	0
krp-203 [no description available]	2.89	3	0
regorafenib [no description available]	2.89	3	0	(trifluoromethyl)benzenes; aromatic ether; monochlorobenzenes; monofluorobenzenes; phenylureas; pyridinecarboxamide	antineoplastic agent; hepatotoxic agent; tyrosine kinase inhibitor
at 7867 [no description available]	2.89	3	0	monochlorobenzenes; piperidines; pyrazoles	antineoplastic agent; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor
acetic acid 2-[4-methyl-8-(4-morpholinylsulfonyl)-1,3-dioxo-2-pyrrolo[3,4-c]quinolinyl]ethyl ester [no description available]	2.89	3	0	pyrroloquinoline
ptc 124 [no description available]	2.89	3	0	oxadiazole; ring assembly
degrasyn degrasyn: a JAK2 kinase inhibitor that induces rapid degradation of c-Myc protein in MM-1 multiple myeloma and other tumor cell lines; structure in first source	2.63	2	0
bi 2536 [no description available]	2.89	3	0
azd 1152 AZD-1152 : A member of the of quinazolines that is 4-aminoquinazolin-7-ol in which the amino group at position 4 has been substituted by a 5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl group, while the hydroxy group at position 7 has been converted into the corresponding 3-[ethyl(2-hydroxyethyl)aminopropyl ether.	2.89	3	0	anilide; monoalkyl phosphate; monofluorobenzenes; pyrazoles; quinazolines; secondary amino compound; secondary carboxamide; tertiary amino compound	antineoplastic agent; Aurora kinase inhibitor; prodrug
carfilzomib [no description available]	2.89	3	0	epoxide; morpholines; tetrapeptide	antineoplastic agent; proteasome inhibitor
idelalisib idelalisib: an antineoplastic agent and p110delta inhibitor; structure in first source. idelalisib : A member of the class of quinazolines that is 5-fluoro-3-phenylquinazolin-4-one in which the hydrogen at position 2 is replaced by a (1S)-1-(3H-purin-6-ylamino)propyl group. used for for the treatment of refractory indolent non-Hodgkin's lymphoma and relapsed chronic lymphocytic leukemia.	2.89	3	0	aromatic amine; organofluorine compound; purines; quinazolines; secondary amino compound	antineoplastic agent; apoptosis inducer; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor
motesanib [no description available]	2.89	3	0	pyridinecarboxamide
pf-562,271 [no description available]	2.89	3	0	indoles
gliocladin c gliocladin C: structure in first source	2.89	3	0
sb 706504 [no description available]	2.89	3	0
ku-0060648 [no description available]	2.89	3	0	dibenzothiophenes
bgt226 BGT226 free base : An imidazoquinoline that is 3-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinoline substituted at position 1 by a 3-trifluoromethyl-4-(piperazin-1-yl)phenyl group and at position 8 by a 6-methoxypyridin-3-yl group. A dual PI3K/mTOR inhibitor.. BGT226 : The maleate salt of 8-(6-methoxypyridin-3-yl)-3-methyl-1-[4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one. A dual PI3K/mTOR inhibitor.	2.89	3	0	aromatic ether; imidazoquinoline; N-arylpiperazine; organofluorine compound; pyridines	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; mTOR inhibitor
n-desmethyldanofloxacin N-desmethyldanofloxacin: structure given in first source	2.89	3	0
rabeprazole sodium [no description available]	2.15	1	0	organic sodium salt
azd 1152-hqpa AZD2811: has antineoplastic activity; structure in first source	2.63	2	0	anilide; monofluorobenzenes; primary alcohol; pyrazoles; quinazolines; secondary amino compound; secondary carboxamide; tertiary amino compound	antineoplastic agent; Aurora kinase inhibitor
CDN1163 CDN1163: a SERCA2 activator with antidiabetic activity; structure in first source. CDN1163 : A secondary carboxamide resulting from the formal condensation of the carboxy group of 4-isopropoxybenzoic acid with the primary amino group of 2-methylquinolin-8-amine. An allosteric activator of sarco/endoplasmic reticulum Ca(2+)-ATPase (SERCA).	2.89	3	0	aromatic ether; quinolines; secondary carboxamide	SERCA activator
gsk 269962a [no description available]	2.89	3	0
pha 848125 N,1,4,4-tetramethyl-8-((4-(4-methylpiperazin-1-yl)phenyl)amino)-4,5-dihydro-1H-pyrazolo(4,3-h)quinazoline-3-carboxamide: a cyclin dependent kinase inhibitor	2.89	3	0
nvp-bhg712 [no description available]	2.89	3	0	benzamides
pf 04217903 [no description available]	2.89	3	0	quinolines
5-[[4-(4-acetylphenyl)-1-piperazinyl]sulfonyl]-1,3-dihydroindol-2-one [no description available]	2.89	3	0	aromatic ketone
ph 797804 PH 797804: an NSAID; structure in first source. PH 797804 : A member of the class of benzamides obtained by formal condensation of the carboxy group of 3-{3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1-yl}-4-methylbenzoic acid with the amino group of methylamine.	2.89	3	0	aromatic ether; benzamides; organobromine compound; organofluorine compound; pyridone	anti-inflammatory agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor
srt1720 [no description available]	2.89	3	0
purfalcamine purfalcamine: a PfCDPK-1 inhibitor; structure in first source	2.89	3	0
bms 754807 BMS 754807: an IGR-1R kinase inhibitor; structure in first source	2.89	3	0	pyrazoles; pyridines; pyrrolidines; pyrrolotriazine	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor
ponatinib [no description available]	2.89	3	0	(trifluoromethyl)benzenes; acetylenic compound; benzamides; imidazopyridazine; N-methylpiperazine	antineoplastic agent; tyrosine kinase inhibitor
quizartinib [no description available]	2.89	3	0	benzoimidazothiazole; isoxazoles; morpholines; phenylureas	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; necroptosis inhibitor
PP121 [no description available]	2.89	3	0	aromatic amine; cyclopentanes; pyrazolopyrimidine; pyrrolopyridine	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; tyrosine kinase inhibitor
navitoclax [no description available]	2.89	3	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
gsk 650394 [no description available]	2.89	3	0	phenylpyridine
dcc-2036 rebastinib: an inhibitor of Tie2 tyrosine kinase receptor and antineoplastic agent	2.89	3	0	organofluorine compound; phenylureas; pyrazoles; pyridinecarboxamide; quinolines	tyrosine kinase inhibitor
cabozantinib cabozantinib: a multikinase inhibitor. cabozantinib : A dicarboxylic acid diamide that is N-phenyl-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide in which the hydrogen at position 4 on the phenyl ring is substituted by a (6,7-dimethoxyquinolin-4-yl)oxy group. A multi-tyrosine kinase inhibitor, used (as its malate salt) for the treatment of progressive, metastatic, medullary thyroid cancer.	2.89	3	0	aromatic ether; dicarboxylic acid diamide; organofluorine compound; quinolines	antineoplastic agent; tyrosine kinase inhibitor
TAK-580 MLN 2480: brain-penetrant RAF dimer antagonist. TAK-580 : A 1,3-thiazolecarboxamide that is 2-[(1R)-1-aminoethyl]-1,3-thiazole-5-carboxylic acid in which the carboxy group undergoes formal condensation with the amino group of 5-chloro-4-(trifluoromethyl)pyridin-2-amine and in which the amino group undergoes formal condensation with the carboxy group of 6-amino-5-chloropyrimidine-4-carboxylic acid. It is a pan-RAF kinase inhibitor which is currently in clinical development for the treatment of radiographically recurrent or progressive low-grade glioma in children and young adults.	2.89	3	0	1,3-thiazolecarboxamide; aminopyrimidine; chloropyridine; organofluorine compound; pyrimidinecarboxamide; secondary carboxamide	antineoplastic agent; apoptosis inducer; B-Raf inhibitor
8-(4-aminophenyl)-2-(4-morpholinyl)-1-benzopyran-4-one [no description available]	2.89	3	0	chromones
pf 3758309 PF 3758309: a PAK4 p21-activated kinase inhibitor; structure in first source	2.89	3	0	organic heterobicyclic compound; organonitrogen heterocyclic compound; organosulfur heterocyclic compound
(5-(2,4-bis((3s)-3-methylmorpholin-4-yl)pyrido(2,3-d)pyrimidin-7-yl)-2-methoxyphenyl)methanol (5-(2,4-bis((3S)-3-methylmorpholin-4-yl)pyrido(2,3-d)pyrimidin-7-yl)-2-methoxyphenyl)methanol: a potent, selective, and orally bioavailable ATP-competitive mammalian target of rapamycin kinase inhibitor with in vitro and in vivo antitumor activity; structure in first source	2.63	2	0	benzyl alcohols; morpholines; pyridopyrimidine; tertiary amino compound	antineoplastic agent; apoptosis inducer; mTOR inhibitor
5-(2-benzofuranyl)-4-[(1-methyl-5-tetrazolyl)thio]thieno[2,3-d]pyrimidine [no description available]	2.89	3	0	aryl sulfide; thienopyrimidine
5-(3-methylsulfonylphenyl)-4-[(1-methyl-5-tetrazolyl)thio]thieno[2,3-d]pyrimidine [no description available]	2.89	3	0	aryl sulfide; thienopyrimidine
5-bromo-4-[(1-methyl-5-tetrazolyl)thio]thieno[2,3-d]pyrimidine [no description available]	2.89	3	0	aryl sulfide; thienopyrimidine
baricitinib [no description available]	2.89	3	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
6-(1,3-benzodioxol-5-yl)-N-methyl-N-(thiophen-2-ylmethyl)-4-quinazolinamine [no description available]	2.89	3	0	quinazolines
6-[(3-aminophenyl)methyl]-4-methyl-2-methylsulfinyl-5-thieno[3,4]pyrrolo[1,3-d]pyridazinone ML-265: a small molecule activator of PKM2	2.89	3	0	organic heterobicyclic compound; organonitrogen heterocyclic compound; organosulfur heterocyclic compound
N-[(5-bromo-8-hydroxy-7-quinolinyl)-thiophen-2-ylmethyl]acetamide [no description available]	2.89	3	0	hydroxyquinoline
p505-15 [no description available]	2.89	3	0
mrt67307 MRT67307: IKK (IκB(inhibitor of NF-κB (nuclear factor κB)) kinase) family inhibitor; structure in first source	2.89	3	0	aromatic amine
N-[3-[[5-chloro-2-[4-(4-methyl-1-piperazinyl)anilino]-4-pyrimidinyl]oxy]phenyl]-2-propenamide [no description available]	2.89	3	0	piperazines
ribociclib ribociclib: inhibits both CDK4 and CDK6	2.89	3	0
1-[3-[4-[(1-methyl-5-tetrazolyl)thio]-5-thieno[2,3-d]pyrimidinyl]phenyl]ethanone [no description available]	2.89	3	0	aromatic ketone; thienopyrimidine
pha 793887 [no description available]	2.89	3	0	piperidinecarboxamide
gsk 2334470 GSK 2334470: a PDK1 inhibitor; structure in first source	2.21	1	0	indazoles
ml228 probe ML228 probe: structure in first source. ML228 : A member of the class of 1,2,4-triazines in which the triazine ring is substituted at positions 3, 5, and 6 by pyridin-2-yl, ([biphenyl]-4-ylmethyl)amin, and methyl groups, respectively. It is an activator of the hypoxia inducible factor (HIF) pathway.	2.89	3	0	1,2,4-triazines; biphenyls; pyridines; secondary amino compound	hypoxia-inducible factor pathway activator
pf-03882845 [no description available]	2.89	3	0
jq1 compound [no description available]	2.89	3	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
pf-04620110 PF-04620110: a DGAT1 inhibitor; structure in first source	2.89	3	0
gsk525762a molibresib: mimicks acetylated histones; structure in first source	2.89	3	0	benzodiazepine
birinapant birinapant: a Smac mimetic with antineoplastic activity	2.21	1	0	dipeptide
torin 1 torin 1 : A member of the class of pyridoquinolines that is 9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-2-one bearing an additional 4-(4-propionylpiperazin-1-yl)-3-(trifluoromethyl)phenyl substituent at position 1. It is a potent inhibitor of mTOR and exhibits anti-cancer properties.	2.89	3	0	N-acylpiperazine; N-arylpiperazine; organofluorine compound; pyridoquinoline; quinolines	antineoplastic agent; mTOR inhibitor
abt-199 venetoclax: A BCL-2 inhibitor with antineoplastic activity that is used in the treatment of CHRONIC LYMPHOCYTIC LEUKEMIA associated with chromosome 17p deletion; structure in first source.. venetoclax : A member of the class of pyrrolopyridines that is a potent inhibitor of the antiapoptotic protein B-cell lymphoma 2. It is used for treamtment of chronic lymphocytic leukemia with 17p deletion.	2.89	3	0	aromatic ether; C-nitro compound; monochlorobenzenes; N-alkylpiperazine; N-arylpiperazine; N-sulfonylcarboxamide; oxanes; pyrrolopyridine	antineoplastic agent; apoptosis inducer; B-cell lymphoma 2 inhibitor
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea [no description available]	2.89	3	0	ureas
N-(4-methyl-2-pyridinyl)-4-[3-(trifluoromethyl)anilino]-1-piperidinecarbothioamide [no description available]	2.89	3	0	(trifluoromethyl)benzenes
ncgc00242364 NCGC00242364: structure in first source	2.89	3	0	quinazolines
gsk1210151a GSK1210151A: inhibitor of the BET family of proteins; structure in first source	2.89	3	0	imidazoquinoline
hs-173 [no description available]	2.89	3	0
sr1664 [no description available]	2.89	3	0	indolecarboxamide
4-(3-chloro-5-(trifluoromethyl)pyridin-2-yl)-n-(4-methoxypyridin-2-yl)piperazine-1-carbothioamide 4-(3-chloro-5-(trifluoromethyl)pyridin-2-yl)-N-(4-methoxypyridin-2-yl)piperazine-1-carbothioamide: inhibits phosphopantetheinyl transferase; structure in first source	2.89	3	0
N-[4-(1-benzoyl-4-piperidinyl)butyl]-3-(3-pyridinyl)-2-propenamide [no description available]	2.59	2	0	benzamides; N-acylpiperidine
N-[4-[3-chloro-4-(2-pyridinylmethoxy)anilino]-3-cyano-7-ethoxy-6-quinolinyl]-4-(dimethylamino)-2-butenamide [no description available]	2.59	2	0	aminoquinoline
cudc-907 [no description available]	2.89	3	0
methacycline Methacycline: A broad-spectrum semisynthetic antibiotic related to TETRACYCLINE but excreted more slowly and maintaining effective blood levels for a more extended period.. methacycline : A tetracycline that is the 6-methylene analogue of oxytetracycline, obtained by formal dehydration at position 6.	2.21	1	0
warfarin Warfarin: An anticoagulant that acts by inhibiting the synthesis of vitamin K-dependent coagulation factors. Warfarin is indicated for the prophylaxis and/or treatment of venous thrombosis and its extension, pulmonary embolism, and atrial fibrillation with embolization. It is also used as an adjunct in the prophylaxis of systemic embolism after myocardial infarction. Warfarin is also used as a rodenticide.. warfarin : A racemate comprising equal amounts of (R)- and (S)-warfarin. Extensively used as both an anticoagulant drug and as a pesticide against rats and mice.. 4-hydroxy-3-(3-oxo-1-phenylbutyl)-1-benzopyran-2-one : A member of the class of coumarins that is 4-hydroxycoumarin which is substituted at position 3 by a 1-phenyl-3-oxo-1-butyl group.	1.98	1	0	benzenes; hydroxycoumarin; methyl ketone
methacycline monohydrochloride [no description available]	2.59	2	0
2-[[[4-hydroxy-2-oxo-1-(phenylmethyl)-3-quinolinyl]-oxomethyl]amino]acetic acid [no description available]	2.89	3	0	quinolines
agi-5198 AGI-5198: inhibits isocitrate dehydrogenase 1; structure in first source	2.89	3	0
cep-32496 agerafenib: inhibitor of RAF family kinases; structure in first source	2.89	3	0
epz004777 [no description available]	2.89	3	0	N-glycosyl compound
3-[[2-(2-pyridinyl)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-pyrimidinyl]amino]propanoic acid [no description available]	2.89	3	0	organonitrogen heterocyclic compound
entecavir [no description available]	2.89	3	0	benzamides; N-acylpiperidine
gkt137831 setanaxib: NOX4/NOX1 inhibitor; a pyrazolopyridine dione derivative	2.89	3	0
vx-509 [no description available]	2.89	3	0
vx-970 berzosertib: an ATR kinase inhibitor	2.89	3	0	sulfonamide
gs-9973 [no description available]	2.89	3	0
amg 925 AMG-925 : An organic heterotricyclic compound that is 9H-pyrido[4',3':4,5]pyrrolo[2,3-d]pyrimidine which is substituted by a [6-(hydroxyacetyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl]nitrilo group at position 2 and by a trans-4-methylcyclohexyl group at position 9. It is a FLT3 and CDK4 dual kinase inhibitor that has antineoplastic activity. Currently under clinical investigation in patients with relapsed or refractory acute myeloid leukemia (AML).	2.89	3	0
gne-618 GNE-618: inhibits nicotinamide phosphoribosyl transferase; structure in first source	2.89	3	0
g007-lk G007-LK: potent and specific small-molecule tankyrase inhibitor; structure in first source	2.89	3	0
volitinib [no description available]	2.89	3	0
ML355 ML355: 12-Lipoxygenase inhibitor. ML355 : A sulfonamide resulting from the formal condensation of the amino group of 2-aminobenzothiazole with the sulfo group of 4-[(2-hydroxy-3-methoxybenzyl)amino]benzenesulfonic acid. It is an inhibitor of 12-lipoxygenase, being developed by Veralox Therapeutics for the treatment of heparin-induced thrombocytopenia and thrombosis.	2.89	3	0	benzothiazoles; monomethoxybenzene; phenols; secondary amino compound; substituted aniline; sulfonamide	EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor; platelet aggregation inhibitor
acp-196 acalabrutinib: inhibits Bruton’s tyrosine kinase; has antineoplastic activity. acalabrutinib : A member of the class of imidazopyrazines that is imidazo[1,5-a]pyrazine substituted by 4-(pyridin-2-ylcarbamoyl)phenyl, (2S)-1-(but-2-ynoyl)pyrrolidin-2-yl, and amino groups at positions 1, 3 and 8, respectively. It is an irreversible second-generation Bruton's tyrosine kinase (BTK) inhibitor that is approved by the FDA for the treatment of adult patients with mantle cell lymphoma (MCL) who have received at least one prior therapy.	2.89	3	0	aromatic amine; benzamides; imidazopyrazine; pyridines; pyrrolidinecarboxamide; secondary carboxamide; tertiary carboxamide; ynone	antineoplastic agent; apoptosis inducer; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor
gsk343 GSK343: an EZH2 methyltransferase inhibitor. GSK343 : A member of the class of indazoles that is 1-isopropyl-1H-indazole-4-carboxamide in which the nitrogen of the carboxamide group is substituted by a (6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl group and in which the indazole ring is substituted at position 6 by a 2-(4-methylpiperazin-1-yl)pyridin-4-yl group. A highly potent and selective EZH2 inhibitor (IC50 = 4 nM).	2.89	3	0	aminopyridine; indazoles; N-alkylpiperazine; N-arylpiperazine; pyridone; secondary carboxamide	antineoplastic agent; apoptosis inducer; EC 2.1.1.43 (enhancer of zeste homolog 2) inhibitor
agi-6780 AGI-6780: inhibits isocitrate dehydrogenases 1 and 2; structure in first source	2.89	3	0
khs101 KHS101: a small molecule accelerates neuronal differentiation in the adult rat	2.89	3	0
cb-839 [no description available]	2.89	3	0
gsk-j4 GSK-J4: a JMJD3 inhibitor; structure in first source	2.89	3	0	organonitrogen heterocyclic compound
pf-06424439 PF-06424439: an inhibitor of diacylglycerol acyltransferase 2; structure in first source	2.89	3	0
etp-46464 ETP-46464: inhibits ATM and Rad3-related kinase; structure in first source	2.89	3	0
onc201 TIC10 compound: a TRAIL-dependent antitumor agent; structure in first source	2.89	3	0
kai407 KAI407: an antimalarial; structure in first source	2.89	3	0
6,7-dimethoxy-2-(pyrrolidin-1-yl)-n-(5-(pyrrolidin-1-yl)pentyl)quinazolin-4-amine 6,7-dimethoxy-2-(pyrrolidin-1-yl)-N-(5-(pyrrolidin-1-yl)pentyl)quinazolin-4-amine: a SETD8 inhibitor; structure in first source	2.89	3	0
enasidenib [no description available]	2.89	3	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
oicr-9429 OICR-9429: antineoplastic; structure in first source	2.89	3	0
lly-507 LLY-507: inhibits methyltransferase SMYD2; structure in first source. LLY-507 : A secondary carboxamide resulting from the formal condensation of the carboxy group of 5-cyano-2'-{4-[2-(3-methyl-1H-indol-1-yl)ethyl]piperazin-1-yl}[biphenyl]-3-carboxylic acid with the amino group of 3-(pyrrolidin-1-yl)propan-1-amine. It is a potent and selective inhibitor of SMYD2 and inhibits the ability of SMYD2 to methylate p53. It serves as a valuable chemical probe to aid in the dissection of SMYD2 function in cancer and other biological processes.	2.89	3	0
at 9283 [no description available]	2.89	3	0
acyclovir Acyclovir: A GUANOSINE analog that acts as an antimetabolite. Viruses are especially susceptible. Used especially against herpes.. acyclovir : An oxopurine that is guanine substituted by a (2-hydroxyethoxy)methyl substituent at position 9. Used in the treatment of viral infections.	2.03	1	0	2-aminopurines; oxopurine	antimetabolite; antiviral drug
hypoxanthine [no description available]	3.03	4	0	nucleobase analogue; oxopurine; purine nucleobase	fundamental metabolite
clozapine Clozapine: A tricylic dibenzodiazepine, classified as an atypical antipsychotic agent. It binds several types of central nervous system receptors, and displays a unique pharmacological profile. Clozapine is a serotonin antagonist, with strong binding to 5-HT 2A/2C receptor subtype. It also displays strong affinity to several dopaminergic receptors, but shows only weak antagonism at the dopamine D2 receptor, a receptor commonly thought to modulate neuroleptic activity. Agranulocytosis is a major adverse effect associated with administration of this agent.. clozapine : A benzodiazepine that is 5H-dibenzo[b,e][1,4]diazepine substituted by a chloro group at position 8 and a 4-methylpiperazin-1-yl group at position 11. It is a second generation antipsychotic used in the treatment of psychiatric disorders like schizophrenia.	2.89	3	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
8-azaxanthine methanochondroitin: a heteropolysaccharide from cell wall which resembles the eukaryotic chondroitin	2.02	1	0	triazolopyrimidines
1-hydroxyphenazine 1-hydroxyphenazine: a virulence factor of Pseudomonas aeruginosa. 1-hydroxyphenazine : A phenazine carrying a hydroxy substituent at the 1-position.	2.89	3	0	phenazines
ro 24-7429 Ro 24-7429: blocks the action of the HIV tat protein; an analog of Ro 5-3335; Proc Natl Acad Sci U S A 1993 Jul 15;90(14):6395-9	2.89	3	0	benzodiazepine
nintedanib nintedanib : A member of the class of oxindoles that is a kinase inhibitor used (in the form of its ethylsulfonate salt) for the treatment of idiopathic pulmonary fibrosis and cancer.	2.89	3	0
n'-(3,4-dihydroxybenzylidene)-3-hydroxy-2-naphthahydrazide [no description available]	2.89	3	0	catechols; hydrazide; hydrazone; naphthols	EC 3.6.5.5 (dynamin GTPase) inhibitor
ver 52296 luminespib : A monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-(2,4-dihydroxy-5-isopropylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxylic acid with the amino group of ethylamine.	2.89	3	0	aromatic amide; isoxazoles; monocarboxylic acid amide; morpholines; resorcinols	angiogenesis inhibitor; antineoplastic agent; Hsp90 inhibitor
rvx 208 apabetalone: a bromodomain and extra-terminal domain protein (BET) inhibitor; prevents interactions between BET proteins and acetyl-lysine residues on histone tails to modify epigenetic regulation	2.89	3	0
bmn 673 talazoparib: inhibits both PARP1 and PARP2; structure in first source	2.89	3	0

Condition	Relationship Strength	Studies	Trials
Hyperuricemia Excessive URIC ACID or urate in blood as defined by its solubility in plasma at 37 degrees C; greater than 0.42mmol per liter (7.0mg/dL) in men or 0.36mmol per liter (6.0mg/dL) in women. This condition is caused by overproduction of uric acid or impaired renal clearance. Hyperuricemia can be acquired, drug-induced or genetically determined (LESCH-NYHAN SYNDROME). It is associated with HYPERTENSION and GOUT.	2.02	1	0
Innate Inflammatory Response [description not available]	2.05	1	0
Inflammation A pathological process characterized by injury or destruction of tissues caused by a variety of cytologic and chemical reactions. It is usually manifested by typical signs of pain, heat, redness, swelling, and loss of function.	2.05	1	0
Aging The gradual irreversible changes in structure and function of an organism that occur as a result of the passage of time.	2.91	4	0
Asthma, Bronchial [description not available]	5.19	6	2
Asthma A form of bronchial disorder with three distinct components: airway hyper-responsiveness (RESPIRATORY HYPERSENSITIVITY), airway INFLAMMATION, and intermittent AIRWAY OBSTRUCTION. It is characterized by spasmodic contraction of airway smooth muscle, WHEEZING, and dyspnea (DYSPNEA, PAROXYSMAL).	5.19	6	2
Sensitivity and Specificity Binary classification measures to assess test results. Sensitivity or recall rate is the proportion of true positives. Specificity is the probability of correctly determining the absence of a condition. (From Last, Dictionary of Epidemiology, 2d ed)	2.07	1	0
Acute Kidney Failure [description not available]	2.39	2	0
Acute Kidney Injury Abrupt reduction in kidney function. Acute kidney injury encompasses the entire spectrum of the syndrome including acute kidney failure; ACUTE KIDNEY TUBULAR NECROSIS; and other less severe conditions.	2.39	2	0
Blood Protein Disorders Hematologic diseases caused by structural or functional defects of BLOOD PROTEINS.	2.01	1	0
Alloxan Diabetes [description not available]	2.02	1	0
Dehydration The condition that results from excessive loss of water from a living organism.	2.03	1	0
Weight Gain Increase in BODY WEIGHT over existing weight.	2.04	1	0
Uremia A clinical syndrome associated with the retention of renal waste products or uremic toxins in the blood. It is usually the result of RENAL INSUFFICIENCY. Most uremic toxins are end products of protein or nitrogen CATABOLISM, such as UREA or CREATININE. Severe uremia can lead to multiple organ dysfunctions with a constellation of symptoms.	1.96	1	0
Bronchitis Inflammation of the large airways in the lung including any part of the BRONCHI, from the PRIMARY BRONCHI to the TERTIARY BRONCHI.	3.35	1	1
Acute Lymphoid Leukemia [description not available]	1.98	1	0
Alcohol Drinking Behaviors associated with the ingesting of ALCOHOLIC BEVERAGES, including social drinking.	1.98	1	0
Precursor Cell Lymphoblastic Leukemia-Lymphoma A neoplasm characterized by abnormalities of the lymphoid cell precursors leading to excessive lymphoblasts in the marrow and other organs. It is the most common cancer in children and accounts for the vast majority of all childhood leukemias.	1.98	1	0
Absence Seizure [description not available]	2.38	2	0
Seizures Clinical or subclinical disturbances of cortical function due to a sudden, abnormal, excessive, and disorganized discharge of brain cells. Clinical manifestations include abnormal motor, sensory and psychic phenomena. Recurrent seizures are usually referred to as EPILEPSY or seizure disorder.	2.38	2	0
Abnormalities, Drug-Induced Congenital abnormalities caused by medicinal substances or drugs of abuse given to or taken by the mother, or to which she is inadvertently exposed during the manufacture of such substances. The concept excludes abnormalities resulting from exposure to non-medicinal chemicals in the environment.	1.99	1	0
Apnea A transient absence of spontaneous respiration.	2	1	0
Body Weight The mass or quantity of heaviness of an individual. It is expressed by units of pounds or kilograms.	2	1	0
Bile Duct Obstruction [description not available]	2	1	0
Biliary Cirrhosis [description not available]	2	1	0
Cirrhoses, Experimental Liver [description not available]	2	1	0
Cholestasis Impairment of bile flow due to obstruction in small bile ducts (INTRAHEPATIC CHOLESTASIS) or obstruction in large bile ducts (EXTRAHEPATIC CHOLESTASIS).	2	1	0
Liver Cirrhosis, Biliary FIBROSIS of the hepatic parenchyma due to obstruction of BILE flow (CHOLESTASIS) in the intrahepatic or extrahepatic bile ducts (BILE DUCTS, INTRAHEPATIC; BILE DUCTS, EXTRAHEPATIC). Primary biliary cholangitis involves the destruction of small intra-hepatic bile ducts and decreased bile secretion. Secondary biliary cholangitis is produced by prolonged obstruction of large intrahepatic or extrahepatic bile ducts from a variety of causes.	2	1	0
Gout Metabolic disorder characterized by recurrent acute arthritis, hyperuricemia and deposition of sodium urate in and around the joints, sometimes with formation of URIC ACID calculi.	2	1	0
Anoxemia [description not available]	2.37	2	0
Obstructive Lung Diseases [description not available]	2.37	2	0
Hypoxia Sub-optimal OXYGEN levels in the ambient air of living organisms.	2.37	2	0
Lung Diseases, Obstructive Any disorder marked by obstruction of conducting airways of the lung. AIRWAY OBSTRUCTION may be acute, chronic, intermittent, or persistent.	2.37	2	0
Cystic Fibrosis of Pancreas [description not available]	3.35	1	1
Cystic Fibrosis An autosomal recessive genetic disease of the EXOCRINE GLANDS. It is caused by mutations in the gene encoding the CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR expressed in several organs including the LUNG, the PANCREAS, the BILIARY SYSTEM, and the SWEAT GLANDS. Cystic fibrosis is characterized by epithelial secretory dysfunction associated with ductal obstruction resulting in AIRWAY OBSTRUCTION; chronic RESPIRATORY INFECTIONS; PANCREATIC INSUFFICIENCY; maldigestion; salt depletion; and HEAT PROSTRATION.	3.35	1	1
Chronic Kidney Failure [description not available]	1.97	1	0
Kidney Failure, Chronic The end-stage of CHRONIC RENAL INSUFFICIENCY. It is characterized by the severe irreversible kidney damage (as measured by the level of PROTEINURIA) and the reduction in GLOMERULAR FILTRATION RATE to less than 15 ml per min (Kidney Foundation: Kidney Disease Outcome Quality Initiative, 2002). These patients generally require HEMODIALYSIS or KIDNEY TRANSPLANTATION.	1.97	1	0
Chronic Illness [description not available]	1.97	1	0
Acute Disease Disease having a short and relatively severe course.	1.97	1	0
Chronic Disease Diseases which have one or more of the following characteristics: they are permanent, leave residual disability, are caused by nonreversible pathological alteration, require special training of the patient for rehabilitation, or may be expected to require a long period of supervision, observation, or care (Dictionary of Health Services Management, 2d ed). For epidemiological studies chronic disease often includes HEART DISEASES; STROKE; CANCER; and diabetes (DIABETES MELLITUS, TYPE 2).	1.97	1	0
Pregnancy The status during which female mammals carry their developing young (EMBRYOS or FETUSES) in utero before birth, beginning from FERTILIZATION to BIRTH.	1.96	1	0

1,3-dimethyluric acid

Description

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Roles (1)

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Protein Targets (1)

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Research Demand Index: 20.53

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