| Substance | Relationship Strength | Studies | Trials | Classes | Roles |
|---|
aminolevulinic acid
Aminolevulinic Acid: A compound produced from succinyl-CoA and GLYCINE as an intermediate in heme synthesis. It is used as a PHOTOCHEMOTHERAPY for actinic KERATOSIS.. 5-aminolevulinic acid : The simplest delta-amino acid in which the hydrogens at the gamma position are replaced by an oxo group. It is metabolised to protoporphyrin IX, a photoactive compound which accumulates in the skin. Used (in the form of the hydrochloride salt)in combination with blue light illumination for the treatment of minimally to moderately thick actinic keratosis of the face or scalp. | 2.13 | 1 | 0 | 4-oxo monocarboxylic acid;
amino acid zwitterion;
delta-amino acid | antineoplastic agent;
dermatologic drug;
Escherichia coli metabolite;
human metabolite;
mouse metabolite;
photosensitizing agent;
plant metabolite;
prodrug;
Saccharomyces cerevisiae metabolite |
adenine
[no description available] | 3.01 | 4 | 0 | 6-aminopurines;
purine nucleobase | Daphnia magna metabolite;
Escherichia coli metabolite;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite |
cadaverine
[no description available] | 2.25 | 1 | 0 | alkane-alpha,omega-diamine | Daphnia magna metabolite;
Escherichia coli metabolite;
mouse metabolite;
plant metabolite |
carbamates
[no description available] | 2.1 | 1 | 0 | amino-acid anion | |
chlorine
chloride : A halide anion formed when chlorine picks up an electron to form an an anion. | 2.49 | 2 | 0 | halide anion;
monoatomic chlorine | cofactor;
Escherichia coli metabolite;
human metabolite |
hydrogen sulfide
Hydrogen Sulfide: A flammable, poisonous gas with a characteristic odor of rotten eggs. It is used in the manufacture of chemicals, in metallurgy, and as an analytical reagent. (From Merck Index, 11th ed). hydrogen sulfide : A sulfur hydride consisting of a single sulfur atom bonded to two hydrogen atoms. A highly poisonous, flammable gas with a characteristic odour of rotten eggs, it is often produced by bacterial decomposition of organic matter in the absence of oxygen.. thiol : An organosulfur compound in which a thiol group, -SH, is attached to a carbon atom of any aliphatic or aromatic moiety. | 2.84 | 3 | 0 | gas molecular entity;
hydracid;
mononuclear parent hydride;
sulfur hydride | Escherichia coli metabolite;
genotoxin;
metabolite;
signalling molecule;
toxin;
vasodilator agent |
dimethyl sulfoxide
Dimethyl Sulfoxide: A highly polar organic liquid, that is used widely as a chemical solvent. Because of its ability to penetrate biological membranes, it is used as a vehicle for topical application of pharmaceuticals. It is also used to protect tissue during CRYOPRESERVATION. Dimethyl sulfoxide shows a range of pharmacological activity including analgesia and anti-inflammation.. dimethyl sulfoxide : A 2-carbon sulfoxide in which the sulfur atom has two methyl substituents. | 2.6 | 1 | 0 | sulfoxide;
volatile organic compound | alkylating agent;
antidote;
Escherichia coli metabolite;
geroprotector;
MRI contrast agent;
non-narcotic analgesic;
polar aprotic solvent;
radical scavenger |
niacinamide
nicotinamide : A pyridinecarboxamide that is pyridine in which the hydrogen at position 3 is replaced by a carboxamide group. | 2.1 | 1 | 0 | pyridine alkaloid;
pyridinecarboxamide;
vitamin B3 | anti-inflammatory agent;
antioxidant;
cofactor;
EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor;
EC 3.5.1.98 (histone deacetylase) inhibitor;
Escherichia coli metabolite;
geroprotector;
human urinary metabolite;
metabolite;
mouse metabolite;
neuroprotective agent;
Saccharomyces cerevisiae metabolite;
Sir2 inhibitor |
palmitic acid
Palmitic Acid: A common saturated fatty acid found in fats and waxes including olive oil, palm oil, and body lipids.. hexadecanoic acid : A straight-chain, sixteen-carbon, saturated long-chain fatty acid. | 2.5 | 2 | 0 | long-chain fatty acid;
straight-chain saturated fatty acid | algal metabolite;
Daphnia magna metabolite;
EC 1.1.1.189 (prostaglandin-E2 9-reductase) inhibitor;
plant metabolite |
taurine
[no description available] | 2.31 | 1 | 0 | amino sulfonic acid;
zwitterion | antioxidant;
Escherichia coli metabolite;
glycine receptor agonist;
human metabolite;
mouse metabolite;
nutrient;
radical scavenger;
Saccharomyces cerevisiae metabolite |
tryptamine
[no description available] | 4.16 | 2 | 0 | aminoalkylindole;
aralkylamino compound;
indole alkaloid;
tryptamines | human metabolite;
mouse metabolite;
plant 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. | 2.15 | 1 | 0 | uric acid | Escherichia coli metabolite;
human metabolite;
mouse metabolite |
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 | 2.08 | 1 | 0 | aromatic amide;
isoquinolines;
monocarboxylic acid amide;
monochlorobenzenes | antineoplastic agent |
1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine
1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine: A dopaminergic neurotoxic compound which produces irreversible clinical, chemical, and pathological alterations that mimic those found in Parkinson disease.. 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine : A tetrahydropyridine that is 1,2,3,6-tetrahydropyridine substituted by a methyl group at position 1 and a phenyl group at position 4. | 2.6 | 1 | 0 | methylpyridines;
phenylpyridine;
tetrahydropyridine | neurotoxin |
pd 173074
[no description available] | 2.08 | 1 | 0 | aromatic amine;
biaryl;
dimethoxybenzene;
pyridopyrimidine;
tertiary amino compound;
ureas | antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
fibroblast growth factor receptor antagonist |
3-aminobenzamide
[no description available] | 2.11 | 1 | 0 | benzamides;
substituted aniline | EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor |
5-hydroxydecanoate
5-hydroxydecanoic acid: Potassium Channel Blocker; RN refers to parent cpd | 2.15 | 1 | 0 | medium-chain fatty acid | |
abt 702
[no description available] | 2.08 | 1 | 0 | bipyridines | |
acetaminophen
Acetaminophen: Analgesic antipyretic derivative of acetanilide. It has weak anti-inflammatory properties and is used as a common analgesic, but may cause liver, blood cell, and kidney damage.. paracetamol : A member of the class of phenols that is 4-aminophenol in which one of the hydrogens attached to the amino group has been replaced by an acetyl group. | 2.83 | 3 | 0 | acetamides;
phenols | antipyretic;
cyclooxygenase 1 inhibitor;
cyclooxygenase 2 inhibitor;
cyclooxygenase 3 inhibitor;
environmental contaminant;
ferroptosis inducer;
geroprotector;
hepatotoxic agent;
human blood serum metabolite;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug;
xenobiotic |
aspirin
Aspirin: The prototypical analgesic used in the treatment of mild to moderate pain. It has anti-inflammatory and antipyretic properties and acts as an inhibitor of cyclooxygenase which results in the inhibition of the biosynthesis of prostaglandins. Aspirin also inhibits platelet aggregation and is used in the prevention of arterial and venous thrombosis. (From Martindale, The Extra Pharmacopoeia, 30th ed, p5). acetylsalicylate : A benzoate that is the conjugate base of acetylsalicylic acid, arising from deprotonation of the carboxy group.. acetylsalicylic acid : A member of the class of benzoic acids that is salicylic acid in which the hydrogen that is attached to the phenolic hydroxy group has been replaced by an acetoxy group. A non-steroidal anti-inflammatory drug with cyclooxygenase inhibitor activity. | 2.07 | 1 | 0 | benzoic acids;
phenyl acetates;
salicylates | anticoagulant;
antipyretic;
cyclooxygenase 1 inhibitor;
cyclooxygenase 2 inhibitor;
drug allergen;
EC 1.1.1.188 (prostaglandin-F synthase) inhibitor;
geroprotector;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug;
plant activator;
platelet aggregation inhibitor;
prostaglandin antagonist;
teratogenic agent |
aurintricarboxylic acid
Aurintricarboxylic Acid: A dye which inhibits protein biosynthesis at the initial stages. The ammonium salt (aluminon) is a reagent for the colorimetric estimation of aluminum in water, foods, and tissues.. aurintricarboxylic acid : A member of the class of quinomethanes that is 3-methylidene-6-oxocyclohexa-1,4-diene-1-carboxylic acid in which the methylidene hydrogens are replaced by 4-carboxy-3-hydroxyphenyl groups. The trisodium salt is the biological stain 'chrome violet CG' while the triammonium salt is 'aluminon'. | 2.25 | 1 | 0 | monohydroxybenzoic acid;
quinomethanes;
tricarboxylic acid | fluorochrome;
histological dye;
insulin-like growth factor receptor 1 antagonist |
bicalutamide
bicalutamide: approved for treatment of advanced prostate cancer. N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide : A member of the class of (trifluoromethyl)benzenes that is 4-amino-2-(trifluoromethyl)benzonitrile in which one of the amino hydrogens is substituted by a 3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanoyl group.. bicalutamide : A racemate comprising of equal amounts of (R)-bicalutamide and (S)-bicalutamide. It is an oral non-steroidal antiandrogen used in the treatment of prostate cancer and hirsutism. | 2.08 | 1 | 0 | (trifluoromethyl)benzenes;
monocarboxylic acid amide;
monofluorobenzenes;
nitrile;
sulfone;
tertiary alcohol | |
busulfan
[no description available] | 2.1 | 1 | 0 | methanesulfonate ester | alkylating agent;
antineoplastic agent;
carcinogenic agent;
insect sterilant;
teratogenic agent |
verapamil
Verapamil: A calcium channel blocker that is a class IV anti-arrhythmia agent.. verapamil : A racemate comprising equimolar amounts of dexverapamil and (S)-verapamil. An L-type calcium channel blocker of the phenylalkylamine class, it is used (particularly as the hydrochloride salt) in the treatment of hypertension, angina pectoris and cardiac arrhythmia, and as a preventive medication for migraine.. 2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile : A tertiary amino compound that is 3,4-dimethoxyphenylethylamine in which the hydrogens attached to the nitrogen are replaced by a methyl group and a 4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl group. | 2.08 | 1 | 0 | aromatic ether;
nitrile;
polyether;
tertiary amino compound | |
celecoxib
[no description available] | 2.08 | 1 | 0 | organofluorine compound;
pyrazoles;
sulfonamide;
toluenes | cyclooxygenase 2 inhibitor;
geroprotector;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug |
chelerythrine
chelerythrine : A benzophenanthridine alkaloid isolated from the root of Zanthoxylum simulans, Chelidonium majus L., and other Papaveraceae. | 2.08 | 1 | 0 | benzophenanthridine alkaloid;
organic cation | antibacterial agent;
antineoplastic agent;
EC 2.7.11.13 (protein kinase C) inhibitor |
chloroquine
Chloroquine: The prototypical antimalarial agent with a mechanism that is not well understood. It has also been used to treat rheumatoid arthritis, systemic lupus erythematosus, and in the systemic therapy of amebic liver abscesses.. chloroquine : An aminoquinoline that is quinoline which is substituted at position 4 by a [5-(diethylamino)pentan-2-yl]amino group at at position 7 by chlorine. It is used for the treatment of malaria, hepatic amoebiasis, lupus erythematosus, light-sensitive skin eruptions, and rheumatoid arthritis. | 2.1 | 1 | 0 | aminoquinoline;
organochlorine compound;
secondary amino compound;
tertiary amino compound | anticoronaviral agent;
antimalarial;
antirheumatic drug;
autophagy inhibitor;
dermatologic drug |
dapi
DAPI: RN given refers to parent cpd. | 2.06 | 1 | 0 | indoles | fluorochrome |
deferoxamine
Deferoxamine: Natural product isolated from Streptomyces pilosus. It forms iron complexes and is used as a chelating agent, particularly in the mesylate form.. desferrioxamine B : An acyclic desferrioxamine that is butanedioic acid in which one of the carboxy groups undergoes formal condensation with the primary amino group of N-(5-aminopentyl)-N-hydroxyacetamide and the second carboxy group undergoes formal condensation with the hydroxyamino group of N(1)-(5-aminopentyl)-N(1)-hydroxy-N(4)-[5-(hydroxyamino)pentyl]butanediamide. It is a siderophore native to Streptomyces pilosus biosynthesised by the DesABCD enzyme cluster as a high affinity Fe(III) chelator. | 2.54 | 2 | 0 | acyclic desferrioxamine | bacterial metabolite;
ferroptosis inhibitor;
iron chelator;
siderophore |
diazoxide
Diazoxide: A benzothiadiazine derivative that is a peripheral vasodilator used for hypertensive emergencies. It lacks diuretic effect, apparently because it lacks a sulfonamide group.. diazoxide : A benzothiadiazine that is the S,S-dioxide of 2H-1,2,4-benzothiadiazine which is substituted at position 3 by a methyl group and at position 7 by chlorine. A peripheral vasodilator, it increases the concentration of glucose in the plasma and inhibits the secretion of insulin by the beta- cells of the pancreas. It is used orally in the management of intractable hypoglycaemia and intravenously in the management of hypertensive emergencies. | 2.15 | 1 | 0 | benzothiadiazine;
organochlorine compound;
sulfone | antihypertensive agent;
beta-adrenergic agonist;
bronchodilator agent;
cardiotonic drug;
diuretic;
K-ATP channel agonist;
sodium channel blocker;
sympathomimetic agent;
vasodilator agent |
valproic acid
Valproic Acid: A fatty acid with anticonvulsant and anti-manic properties that is used in the treatment of EPILEPSY and BIPOLAR DISORDER. The mechanisms of its therapeutic actions are not well understood. It may act by increasing GAMMA-AMINOBUTYRIC ACID levels in the brain or by altering the properties of VOLTAGE-GATED SODIUM CHANNELS.. valproic acid : A branched-chain saturated fatty acid that comprises of a propyl substituent on a pentanoic acid stem. | 2.31 | 1 | 0 | branched-chain fatty acid;
branched-chain saturated fatty acid | anticonvulsant;
antimanic drug;
EC 3.5.1.98 (histone deacetylase) inhibitor;
GABA agent;
neuroprotective agent;
psychotropic drug;
teratogenic agent |
ebselen
ebselen : A benzoselenazole that is 1,2-benzoselenazol-3-one carrying an additional phenyl substituent at position 2. Acts as a mimic of glutathione peroxidase. | 4.16 | 2 | 0 | benzoselenazole | anti-inflammatory drug;
antibacterial agent;
anticoronaviral agent;
antifungal agent;
antineoplastic agent;
antioxidant;
apoptosis inducer;
EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor;
EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor;
EC 1.3.1.8 [acyl-CoA dehydrogenase (NADP(+))] inhibitor;
EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor;
EC 2.5.1.7 (UDP-N-acetylglucosamine 1-carboxyvinyltransferase) inhibitor;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
EC 3.1.3.25 (inositol-phosphate phosphatase) inhibitor;
EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor;
EC 3.5.4.1 (cytosine deaminase) inhibitor;
EC 5.1.3.2 (UDP-glucose 4-epimerase) inhibitor;
enzyme mimic;
ferroptosis inhibitor;
genotoxin;
hepatoprotective agent;
neuroprotective agent;
radical scavenger |
erythrosine
Fluoresceins: A family of spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one derivatives. These are used as dyes, as indicators for various metals, and as fluorescent labels in immunoassays. | 2.04 | 1 | 0 | | |
furosemide
Furosemide: A benzoic-sulfonamide-furan. It is a diuretic with fast onset and short duration that is used for EDEMA and chronic RENAL INSUFFICIENCY.. furosemide : A chlorobenzoic acid that is 4-chlorobenzoic acid substituted by a (furan-2-ylmethyl)amino and a sulfamoyl group at position 2 and 5 respectively. It is a diuretic used in the treatment of congestive heart failure. | 2.08 | 1 | 0 | chlorobenzoic acid;
furans;
sulfonamide | environmental contaminant;
loop diuretic;
xenobiotic |
gentamicin
Gentamicins: A complex of closely related aminoglycosides obtained from MICROMONOSPORA purpurea and related species. They are broad-spectrum antibiotics, but may cause ear and kidney damage. They act to inhibit PROTEIN BIOSYNTHESIS. | 2.25 | 1 | 0 | | |
glyburide
Glyburide: An antidiabetic sulfonylurea derivative with actions like those of chlorpropamide. glyburide : An N-sulfonylurea that is acetohexamide in which the acetyl group is replaced by a 2-(5-chloro-2-methoxybenzamido)ethyl group. | 2.15 | 1 | 0 | monochlorobenzenes;
N-sulfonylurea | anti-arrhythmia drug;
EC 2.7.1.33 (pantothenate kinase) inhibitor;
EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor;
hypoglycemic agent |
gossypol
Gossypol: A dimeric sesquiterpene found in cottonseed (GOSSYPIUM). The (-) isomer is active as a male contraceptive (CONTRACEPTIVE AGENTS, MALE) whereas toxic symptoms are associated with the (+) isomer. | 2.08 | 1 | 0 | | |
fasudil
fasudil: intracellular calcium antagonist; structure in first source. fasudil : An isoquinoline substituted by a (1,4-diazepan-1-yl)sulfonyl group at position 5. It is a Rho-kinase inhibitor and its hydrochloride hydrate form is approved for the treatment of cerebral vasospasm and cerebral ischemia. | 2.08 | 1 | 0 | isoquinolines;
N-sulfonyldiazepane | antihypertensive agent;
calcium channel blocker;
EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor;
geroprotector;
neuroprotective agent;
nootropic agent;
vasodilator agent |
hydroxychloroquine
Hydroxychloroquine: A chemotherapeutic agent that acts against erythrocytic forms of malarial parasites. Hydroxychloroquine appears to concentrate in food vacuoles of affected protozoa. It inhibits plasmodial heme polymerase. (From Gilman et al., Goodman and Gilman's The Pharmacological Basis of Therapeutics, 9th ed, p970). hydroxychloroquine : An aminoquinoline that is chloroquine in which one of the N-ethyl groups is hydroxylated at position 2. An antimalarial with properties similar to chloroquine that acts against erythrocytic forms of malarial parasites, it is mainly used as the sulfate salt for the treatment of lupus erythematosus, rheumatoid arthritis, and light-sensitive skin eruptions. | 3.41 | 1 | 0 | aminoquinoline;
organochlorine compound;
primary alcohol;
secondary amino compound;
tertiary amino compound | anticoronaviral agent;
antimalarial;
antirheumatic drug;
dermatologic drug |
idebenone
[no description available] | 2.08 | 1 | 0 | 1,4-benzoquinones;
primary alcohol | antioxidant;
ferroptosis inhibitor |
indirubin-3'-monoxime
indirubin-3'-monoxime: has antiangiogenic activity. indirubin-3'-monoxime : A member of the class of biindoles that is indirubin in which the keto group at position 3' has undergone condensation with hydroxylamine to form the corresponding oxime. | 2.08 | 1 | 0 | | |
beta-lapachone
beta-lapachone: antineoplastic inhibitor of reverse transcriptase, DNA topoisomerase, and DNA polymerase. beta-lapachone : A benzochromenone that is 3,4-dihydro-2H-benzo[h]chromene-5,6-dione substituted by geminal methyl groups at position 2. Isolated from Tabebuia avellanedae, it exhibits antineoplastic and anti-inflammatory activities. | 4.16 | 2 | 0 | benzochromenone;
orthoquinones | anti-inflammatory agent;
antineoplastic agent;
plant metabolite |
leflunomide
Leflunomide: An isoxazole derivative that inhibits dihydroorotate dehydrogenase, the fourth enzyme in the pyrimidine biosynthetic pathway. It is used an immunosuppressive agent in the treatment of RHEUMATOID ARTHRITIS and PSORIATIC ARTHRITIS.. leflunomide : A monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-methyl-1,2-oxazole-4-carboxylic acid with the anilino group of 4-(trifluoromethyl)aniline. The prodrug of teriflunomide. | 2.08 | 1 | 0 | (trifluoromethyl)benzenes;
isoxazoles;
monocarboxylic acid amide | antineoplastic agent;
antiparasitic agent;
EC 1.3.98.1 [dihydroorotate oxidase (fumarate)] inhibitor;
EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor;
hepatotoxic agent;
immunosuppressive agent;
non-steroidal anti-inflammatory drug;
prodrug;
pyrimidine synthesis inhibitor;
tyrosine kinase inhibitor |
letrozole
[no description available] | 2.08 | 1 | 0 | nitrile;
triazoles | antineoplastic agent;
EC 1.14.14.14 (aromatase) inhibitor |
lg 100268
LG 100268: a retinoid X receptor (RXR) selective compound; structure given in first source | 2.08 | 1 | 0 | | |
ly 303511
LY 303511: inhibitor of phosphatidylinositol 3-kinase | 3.25 | 1 | 0 | N-arylpiperazine | |
2-(4-morpholinyl)-8-phenyl-4h-1-benzopyran-4-one
2-(4-morpholinyl)-8-phenyl-4H-1-benzopyran-4-one: specific inhibitor of phosphatidylinositol 3-kinase; structure in first source | 3.25 | 1 | 0 | chromones;
morpholines;
organochlorine compound | autophagy inhibitor;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor;
geroprotector |
vitamin k 3
Vitamin K 3: A synthetic naphthoquinone without the isoprenoid side chain and biological activity, but can be converted to active vitamin K2, menaquinone, after alkylation in vivo. | 2.08 | 1 | 0 | 1,4-naphthoquinones;
vitamin K | angiogenesis inhibitor;
antineoplastic agent;
EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor;
human urinary metabolite;
nutraceutical |
metformin
Metformin: A biguanide hypoglycemic agent used in the treatment of non-insulin-dependent diabetes mellitus not responding to dietary modification. Metformin improves glycemic control by improving insulin sensitivity and decreasing intestinal absorption of glucose. (From Martindale, The Extra Pharmacopoeia, 30th ed, p289). metformin : A member of the class of guanidines that is biguanide the carrying two methyl substituents at position 1. | 3.26 | 5 | 0 | guanidines | environmental contaminant;
geroprotector;
hypoglycemic agent;
xenobiotic |
mitoxantrone
Mitoxantrone: An anthracenedione-derived antineoplastic agent.. mitoxantrone : A dihydroxyanthraquinone that is 1,4-dihydroxy-9,10-anthraquinone which is substituted by 6-hydroxy-1,4-diazahexyl groups at positions 5 and 8. | 2.08 | 1 | 0 | dihydroxyanthraquinone | analgesic;
antineoplastic agent |
monodansylcadaverine
monodansylcadaverine: inhibits cross linkage of fibrin. monodansylcadaverine : A sulfonamide obtained by formal condensation of the sulfo group of 5-(dimethylamino)naphthalene-1-sulfonic acid with one of the amino groups of cadaverine. | 2.25 | 1 | 0 | aminonaphthalene;
primary amino compound;
sulfonamide;
tertiary amino compound | EC 2.3.2.13 (protein-glutamine gamma-glutamyltransferase) inhibitor;
fluorochrome;
protective agent |
entinostat
[no description available] | 2.08 | 1 | 0 | benzamides;
carbamate ester;
primary amino compound;
pyridines;
substituted aniline | antineoplastic agent;
apoptosis inducer;
EC 3.5.1.98 (histone deacetylase) inhibitor |
olprinone
olprinone: RN refers to HCl; structure given in first source | 2.08 | 1 | 0 | bipyridines | |
omeprazole
Omeprazole: A 4-methoxy-3,5-dimethylpyridyl, 5-methoxybenzimidazole derivative of timoprazole that is used in the therapy of STOMACH ULCERS and ZOLLINGER-ELLISON SYNDROME. The drug inhibits an H(+)-K(+)-EXCHANGING ATPASE which is found in GASTRIC PARIETAL CELLS.. omeprazole : A racemate comprising equimolar amounts of (R)- and (S)-omeprazole.. 5-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole : A member of the class of benzimidazoles that is 1H-benzimidazole which is substituted by a [4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl group at position 2 and a methoxy group at position 5. | 2.08 | 1 | 0 | aromatic ether;
benzimidazoles;
pyridines;
sulfoxide | |
pd 169316
2-(4-nitrophenyl)-4-(4-fluorophenyl)-5-(4-pyridinyl)-1H-imidazole: p38 MAP kinase inhibitor | 2.04 | 1 | 0 | imidazoles | |
pd 98059
2-(2-amino-3-methoxyphenyl)-4H-1-benzopyran-4-one: inhibits MAP kinase kinase (MEK) activity, p42 MAPK and p44 MAPK; structure in first source. 2-(2-amino-3-methoxyphenyl)chromen-4-one : A member of the class of monomethoxyflavones that is 3'-methoxyflavone bearing an additional amino substituent at position 2'. | 2.08 | 1 | 0 | aromatic amine;
monomethoxyflavone | EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor;
geroprotector |
pinacidil
Pinacidil: A guanidine that opens POTASSIUM CHANNELS producing direct peripheral vasodilatation of the ARTERIOLES. It reduces BLOOD PRESSURE and peripheral resistance and produces fluid retention. (Martindale The Extra Pharmacopoeia, 31st ed) | 2.15 | 1 | 0 | pyridines | |
pioglitazone
Pioglitazone: A thiazolidinedione and PPAR GAMMA agonist that is used in the treatment of TYPE 2 DIABETES MELLITUS.. pioglitazone : A member of the class of thiazolidenediones that is 1,3-thiazolidine-2,4-dione substituted by a benzyl group at position 5 which in turn is substituted by a 2-(5-ethylpyridin-2-yl)ethoxy group at position 4 of the phenyl ring. It exhibits hypoglycemic activity. | 2.08 | 1 | 0 | aromatic ether;
pyridines;
thiazolidinediones | antidepressant;
cardioprotective agent;
EC 2.7.1.33 (pantothenate kinase) inhibitor;
EC 6.2.1.3 (long-chain-fatty-acid--CoA ligase) inhibitor;
ferroptosis inhibitor;
geroprotector;
hypoglycemic agent;
insulin-sensitizing drug;
PPARgamma agonist;
xenobiotic |
potassium chloride
Potassium Chloride: A white crystal or crystalline powder used in BUFFERS; FERTILIZERS; and EXPLOSIVES. It can be used to replenish ELECTROLYTES and restore WATER-ELECTROLYTE BALANCE in treating HYPOKALEMIA.. potassium chloride : A metal chloride salt with a K(+) counterion. | 2.11 | 1 | 0 | inorganic chloride;
inorganic potassium salt;
potassium salt | fertilizer |
procaine
Procaine: A local anesthetic of the ester type that has a slow onset and a short duration of action. It is mainly used for infiltration anesthesia, peripheral nerve block, and spinal block. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1016).. procaine : A benzoate ester, formally the result of esterification of 4-aminobenzoic acid with 2-diethylaminoethanol but formed experimentally by reaction of ethyl 4-aminobenzoate with 2-diethylaminoethanol. | 2.11 | 1 | 0 | benzoate ester;
substituted aniline;
tertiary amino compound | central nervous system depressant;
drug allergen;
local anaesthetic;
peripheral nervous system drug |
promethazine
Promethazine: A phenothiazine derivative with histamine H1-blocking, antimuscarinic, and sedative properties. It is used as an antiallergic, in pruritus, for motion sickness and sedation, and also in animals.. promethazine : A tertiary amine that is a substituted phenothiazine in which the ring nitrogen at position 10 is attached to C-3 of an N,N-dimethylpropan-2-amine moiety. | 2.31 | 1 | 0 | phenothiazines;
tertiary amine | anti-allergic agent;
anticoronaviral agent;
antiemetic;
antipruritic drug;
H1-receptor antagonist;
local anaesthetic;
sedative |
propidium
Propidium: Quaternary ammonium analog of ethidium; an intercalating dye with a specific affinity to certain forms of DNA and, used as diiodide, to separate them in density gradients; also forms fluorescent complexes with cholinesterase which it inhibits. | 3.18 | 5 | 0 | phenanthridines;
quaternary ammonium ion | fluorochrome;
intercalator |
3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-iodo-1H-indol-2-one
[no description available] | 2.08 | 1 | 0 | indoles | |
riluzole
Riluzole: A glutamate antagonist (RECEPTORS, GLUTAMATE) used as an anticonvulsant (ANTICONVULSANTS) and to prolong the survival of patients with AMYOTROPHIC LATERAL SCLEROSIS. | 2.08 | 1 | 0 | benzothiazoles | |
sb 206553
SB 206553: a high-affinity 5-HT(2C/2B) antagonist; structure given in first source | 2.08 | 1 | 0 | pyrroloindole | |
sb 220025
SB 220025: inhibits p38 mitogen-activated protein kinase; structure in first source. SB220025 : Am member of the class of imidazoles carrying piperidin-4-yl, 4-fluophenyl and 2-aminopyrimidin-4-yl substituents at posiitons 1, 4 and 5 respectively. | 2.08 | 1 | 0 | aminopyrimidine;
imidazoles;
organofluorine compound;
piperidines | angiogenesis inhibitor;
anti-inflammatory agent;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor |
sb 202190
4-(4-fluorophenyl)-2-(4-hydroxyphenyl)-5-(4-pyridyl)imidazole: structure given in first source; inhibits p38 MAP kinase | 3.61 | 2 | 0 | imidazoles;
organofluorine compound;
phenols;
pyridines | apoptosis inducer;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor |
sevoflurane
Sevoflurane: A non-explosive inhalation anesthetic used in the induction and maintenance of general anesthesia. It does not cause respiratory irritation and may also prevent PLATELET AGGREGATION.. sevoflurane : An ether compound having fluoromethyl and 1,1,1,3,3,3-hexafluoroisopropyl as the two alkyl groups. | 2.41 | 1 | 0 | ether;
organofluorine compound | central nervous system depressant;
inhalation anaesthetic;
platelet aggregation inhibitor |
sk&f 86002
6-(4-fluorophenyl)-2,3-dihydro-5-(4-pyridinyl)imidazo(2,1-b)thiazole: inhibits p38 MAP kinase | 2.08 | 1 | 0 | imidazoles | |
imatinib
[no description available] | 3.61 | 2 | 0 | aromatic amine;
benzamides;
N-methylpiperazine;
pyridines;
pyrimidines | antineoplastic agent;
apoptosis inducer;
tyrosine kinase inhibitor |
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). | 2.08 | 1 | 0 | dicarboxylic acid diamide;
hydroxamic acid | antineoplastic agent;
apoptosis inducer;
EC 3.5.1.98 (histone deacetylase) inhibitor |
sulfasalazine
Sulfasalazine: A drug that is used in the management of inflammatory bowel diseases. Its activity is generally considered to lie in its metabolic breakdown product, 5-aminosalicylic acid (see MESALAMINE) released in the colon. (From Martindale, The Extra Pharmacopoeia, 30th ed, p907). sulfasalazine : An azobenzene consisting of diphenyldiazene having a carboxy substituent at the 4-position, a hydroxy substituent at the 3-position and a 2-pyridylaminosulphonyl substituent at the 4'-position. | 2.08 | 1 | 0 | | |
2-[4-(1,2-diphenylbut-1-enyl)phenoxy]-N,N-dimethylethanamine
[no description available] | 2.08 | 1 | 0 | stilbenoid | |
troglitazone
Troglitazone: A chroman and thiazolidinedione derivative that acts as a PEROXISOME PROLIFERATOR-ACTIVATED RECEPTORS (PPAR) agonist. It was formerly used in the treatment of TYPE 2 DIABETES MELLITUS, but has been withdrawn due to hepatotoxicity. | 2.08 | 1 | 0 | chromanes;
thiazolidinone | anticoagulant;
anticonvulsant;
antineoplastic agent;
antioxidant;
EC 6.2.1.3 (long-chain-fatty-acid--CoA ligase) inhibitor;
ferroptosis inhibitor;
hypoglycemic agent;
platelet aggregation inhibitor;
vasodilator agent |
thymidine
[no description available] | 2.15 | 1 | 0 | pyrimidine 2'-deoxyribonucleoside | Escherichia coli metabolite;
human metabolite;
metabolite;
mouse metabolite |
serine
Serine: A non-essential amino acid occurring in natural form as the L-isomer. It is synthesized from GLYCINE or THREONINE. It is involved in the biosynthesis of PURINES; PYRIMIDINES; and other amino acids.. serine : An alpha-amino acid that is alanine substituted at position 3 by a hydroxy group. | 2.31 | 1 | 0 | L-alpha-amino acid;
proteinogenic amino acid;
serine family amino acid;
serine zwitterion;
serine | algal metabolite;
Escherichia coli metabolite;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite |
cycloheximide
Cycloheximide: Antibiotic substance isolated from streptomycin-producing strains of Streptomyces griseus. It acts by inhibiting elongation during protein synthesis.. cycloheximide : A dicarboximide that is 4-(2-hydroxyethyl)piperidine-2,6-dione in which one of the hydrogens attached to the carbon bearing the hydroxy group is replaced by a 3,5-dimethyl-2-oxocyclohexyl group. It is an antibiotic produced by the bacterium Streptomyces griseus. | 3 | 4 | 0 | antibiotic fungicide;
cyclic ketone;
dicarboximide;
piperidine antibiotic;
piperidones;
secondary alcohol | anticoronaviral agent;
bacterial metabolite;
ferroptosis inhibitor;
neuroprotective agent;
protein synthesis inhibitor |
mannitol
[no description available] | 2.11 | 1 | 0 | mannitol | allergen;
antiglaucoma drug;
compatible osmolytes;
Escherichia coli metabolite;
food anticaking agent;
food bulking agent;
food humectant;
food stabiliser;
food thickening agent;
hapten;
metabolite;
osmotic diuretic;
sweetening agent |
threonine
Threonine: An essential amino acid occurring naturally in the L-form, which is the active form. It is found in eggs, milk, gelatin, and other proteins.. threonine : An alpha-amino acid in which one of the hydrogens attached to the alpha-carbon of glycine is substituted by a 1-hydroxyethyl group. | 2.31 | 1 | 0 | amino acid zwitterion;
aspartate family amino acid;
L-alpha-amino acid;
proteinogenic amino acid;
threonine | algal metabolite;
Escherichia coli metabolite;
human metabolite;
micronutrient;
mouse metabolite;
nutraceutical;
plant metabolite;
Saccharomyces cerevisiae metabolite |
tryptophan
Tryptophan: An essential amino acid that is necessary for normal growth in infants and for NITROGEN balance in adults. It is a precursor of INDOLE ALKALOIDS in plants. It is a precursor of SEROTONIN (hence its use as an antidepressant and sleep aid). It can be a precursor to NIACIN, albeit inefficiently, in mammals.. tryptophan : An alpha-amino acid that is alanine bearing an indol-3-yl substituent at position 3. | 2.5 | 2 | 0 | erythrose 4-phosphate/phosphoenolpyruvate family amino acid;
L-alpha-amino acid zwitterion;
L-alpha-amino acid;
proteinogenic amino acid;
tryptophan zwitterion;
tryptophan | antidepressant;
Escherichia coli metabolite;
human metabolite;
micronutrient;
mouse metabolite;
nutraceutical;
plant metabolite;
Saccharomyces cerevisiae metabolite |
arginine
Arginine: An essential amino acid that is physiologically active in the L-form.. arginine : An alpha-amino acid that is glycine in which the alpha-is substituted by a 3-guanidinopropyl group. | 2.11 | 1 | 0 | arginine;
glutamine family amino acid;
L-alpha-amino acid;
proteinogenic amino acid | biomarker;
Escherichia coli metabolite;
micronutrient;
mouse metabolite;
nutraceutical |
tert-butylhydroperoxide
tert-Butylhydroperoxide: A direct-acting oxidative stress-inducing agent used to examine the effects of oxidant stress on Ca(2+)-dependent signal transduction in vascular endothelial cells. It is also used as a catalyst in polymerization reactions and to introduce peroxy groups into organic molecules.. tert-butyl hydroperoxide : An alkyl hydroperoxide in which the alkyl group is tert-butyl. It is widely used in a variety of oxidation processes. | 2.46 | 2 | 0 | alkyl hydroperoxide | antibacterial agent;
oxidising agent |
lawsone
lawsone: a molluscacide from leaves of Lawsonia inermis L. topical sunscreening agent; structure; powdered leaves of Lawsonia inermis(Lythraceae) used as brown hair dye. lawsone : 1,4-Naphthoquinone carrying a hydroxy function at C-2. It is obtained from the leaves of Lawsonia inermis. | 2.08 | 1 | 0 | | |
quinoxalines
quinoxaline : A naphthyridine in which the nitrogens are at positions 1 and 4. | 2.1 | 1 | 0 | mancude organic heterobicyclic parent;
naphthyridine;
ortho-fused heteroarene | |
trifluoromethylphenothiazine
[no description available] | 2.31 | 1 | 0 | phenothiazines | |
phenothiazine
10H-phenothiazine : The 10H-tautomer of phenothiazine. | 2.31 | 1 | 0 | phenothiazine | ferroptosis inhibitor;
plant metabolite;
radical scavenger |
benzothiazole
benzothiazole: structure. benzothiazole : An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles. | 2.13 | 1 | 0 | benzothiazoles | environmental contaminant;
plant metabolite;
xenobiotic |
pyrroles
1H-pyrrole : A tautomer of pyrrole that has the double bonds at positions 2 and 4.. pyrrole : A five-membered monocyclic heteroarene comprising one NH and four CH units which forms the parent compound of the pyrrole group of compounds. Its five-membered ring structure has three tautomers. A 'closed class'.. azole : Any monocyclic heteroarene consisting of a five-membered ring containing nitrogen. Azoles can also contain one or more other non-carbon atoms, such as nitrogen, sulfur or oxygen. | 2.08 | 1 | 0 | pyrrole;
secondary amine | |
dibenzothiazyl disulfide
dibenzothiazyl disulfide: vulcanizing accelerant. dibenzothiazol-2-yl disulfide : An organic disulfide resulting from the formal oxidative coupling of the thiol groups of two molecules of 1,3-benzothiazole-2-thiol. It is used as an accelerator in the rubber industry. | 2.13 | 1 | 0 | benzothiazoles;
organic disulfide | allergen |
1,4-naphthoquinone
naphthoquinone : A polycyclic aromatic ketone metabolite of naphthalene.. 1,4-naphthoquinone : The parent structure of the family of 1,4-naphthoquinones, in which the oxo groups of the quinone moiety are at positions 1 and 4 of the naphthalene ring. Derivatives have pharmacological properties. | 2.08 | 1 | 0 | 1,4-naphthoquinones | |
catechin
Catechin: An antioxidant flavonoid, occurring especially in woody plants as both (+)-catechin and (-)-epicatechin (cis) forms.. catechin : Members of the class of hydroxyflavan that have a flavan-3-ol skeleton and its substituted derivatives.. rac-catechin : A racemate comprising equimolar amounts of (+)- and (-)-catechin. (+)-catechin : The (+)-enantiomer of catechin and a polyphenolic antioxidant plant metabolite. | 2.48 | 2 | 0 | catechin | antioxidant;
plant metabolite |
quinazolines
Quinazolines: A group of aromatic heterocyclic compounds that contain a bicyclic structure with two fused six-membered aromatic rings, a benzene ring and a pyrimidine ring.. quinazoline : A mancude organic heterobicyclic parent that is naphthalene in which the carbon atoms at positions 1 and 3 have been replaced by nitrogen atoms.. quinazolines : Any organic heterobicyclic compound based on a quinazoline skeleton and its substituted derivatives. | 2.58 | 2 | 0 | azaarene;
mancude organic heterobicyclic parent;
ortho-fused heteroarene;
quinazolines | |
thiazoles
[no description available] | 2.15 | 1 | 0 | 1,3-thiazoles;
mancude organic heteromonocyclic parent;
monocyclic heteroarene | |
pyrazines
Pyrazines: A heterocyclic aromatic organic compound with the chemical formula C4H4N2.. pyrazine : A diazine that is benzene in which the carbon atoms at positions 1 and 4 have been replaced by nitrogen atoms. | 2.11 | 1 | 0 | diazine;
pyrazines | Daphnia magna metabolite |
azacitidine
Azacitidine: A pyrimidine analogue that inhibits DNA methyltransferase, impairing DNA methylation. It is also an antimetabolite of cytidine, incorporated primarily into RNA. Azacytidine has been used as an antineoplastic agent.. 5-azacytidine : An N-glycosyl-1,3,5-triazine that is 4-amino-1,3,5-triazin-2(1H)-one substituted by a beta-D-ribofuranosyl residue via an N-glycosidic linkage. An antineoplastic agent, it is used in the treatment of myeloid leukaemia. | 2.08 | 1 | 0 | N-glycosyl-1,3,5-triazine;
nucleoside analogue | antineoplastic agent |
hematoxylin
Hematoxylin: A dye obtained from the heartwood of logwood (Haematoxylon campechianum Linn., Leguminosae) used as a stain in microscopy and in the manufacture of ink. | 2.41 | 1 | 0 | organic heterotetracyclic compound;
oxacycle;
polyphenol;
tertiary alcohol | histological dye;
plant metabolite |
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. | 2.08 | 1 | 0 | furonaphthodioxole;
lignan;
organic heterotetracyclic compound | antimitotic;
antineoplastic agent;
keratolytic drug;
microtubule-destabilising agent;
plant metabolite;
tubulin modulator |
methamphetamine
Methamphetamine: A central nervous system stimulant and sympathomimetic with actions and uses similar to DEXTROAMPHETAMINE. The smokable form is a drug of abuse and is referred to as crank, crystal, crystal meth, ice, and speed.. methamphetamine : A member of the class of amphetamines in which the amino group of (S)-amphetamine carries a methyl substituent. | 2.13 | 1 | 0 | amphetamines;
secondary amine | central nervous system stimulant;
environmental contaminant;
neurotoxin;
psychotropic drug;
xenobiotic |
malondialdehyde
Malondialdehyde: The dialdehyde of malonic acid.. malonaldehyde : A dialdehyde that is propane substituted by two oxo groups at the terminal carbon atoms respectively. A biomarker of oxidative damage to lipids caused by smoking, it exists in vivo mainly in the enol form. | 2.54 | 2 | 0 | dialdehyde | biomarker |
eosine yellowish-(ys)
Eosine Yellowish-(YS): A versatile red dye used in cosmetics, pharmaceuticals, textiles, etc., and as tissue stain, vital stain, and counterstain with HEMATOXYLIN. It is also used in special culture media.. eosin YS dye : An organic sodium salt that is 2',4',5',7'-tetrabromofluorescein in which the carboxy group and the phenolic hydroxy group have been deprotonated and the resulting charge is neutralised by two sodium ions. | 2.41 | 1 | 0 | organic sodium salt;
organobromine compound | fluorochrome;
histological dye |
formestane
[no description available] | 2.08 | 1 | 0 | 17-oxo steroid;
3-oxo-Delta(4) steroid;
enol;
hydroxy steroid | antineoplastic agent;
EC 1.14.14.14 (aromatase) inhibitor |
acetylcysteine
N-acetyl-L-cysteine : An N-acetyl-L-amino acid that is the N-acetylated derivative of the natural amino acid L-cysteine. | 3.45 | 6 | 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 |
hydroxychloroquine sulfate
[no description available] | 2.08 | 1 | 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. | 2.31 | 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 |
paraquat
Paraquat: A poisonous dipyridilium compound used as contact herbicide. Contact with concentrated solutions causes irritation of the skin, cracking and shedding of the nails, and delayed healing of cuts and wounds.. paraquat : An organic cation that consists of 4,4'-bipyridine bearing two N-methyl substituents loctated at the 1- and 1'-positions. | 2.17 | 1 | 0 | organic cation | geroprotector;
herbicide |
amiloride hydrochloride, anhydrous
amiloride hydrochloride : A hydrochloride obtained by combining amiloride with one molar equivalent of hydrochloric acid. | 2.08 | 1 | 0 | hydrochloride | diuretic;
sodium channel blocker |
amiloride
Amiloride: A pyrazine compound inhibiting SODIUM reabsorption through SODIUM CHANNELS in renal EPITHELIAL CELLS. This inhibition creates a negative potential in the luminal membranes of principal cells, located in the distal convoluted tubule and collecting duct. Negative potential reduces secretion of potassium and hydrogen ions. Amiloride is used in conjunction with DIURETICS to spare POTASSIUM loss. (From Gilman et al., Goodman and Gilman's The Pharmacological Basis of Therapeutics, 9th ed, p705). amiloride : A member of the class of pyrazines resulting from the formal monoacylation of guanidine with the carboxy group of 3,5-diamino-6-chloropyrazine-2-carboxylic acid. | 2.17 | 1 | 0 | aromatic amine;
guanidines;
organochlorine compound;
pyrazines | diuretic;
sodium channel blocker |
2,3-dimethyl-1,4-naphthoquinone
2,3-dimethyl-1,4-naphthoquinone: structure given in first source | 2.08 | 1 | 0 | | |
fluorescein
Fluorescein: A phthalic indicator dye that appears yellow-green in normal tear film and bright green in a more alkaline medium such as the aqueous humor.. fluorescein (lactone form) : A xanthene dye that is highly fluorescent, detectable even when present in minute quantities. Used forensically to detect traces of blood, in analytical chemistry as an indicator in silver nitrate titrations and in microscopy. | 2.07 | 1 | 0 | 2-benzofurans;
gamma-lactone;
organic heteropentacyclic compound;
oxaspiro compound;
polyphenol;
xanthene dye | fluorescent dye;
radioopaque medium |
acadesine
[no description available] | 2.08 | 1 | 0 | 1-ribosylimidazolecarboxamide;
aminoimidazole;
nucleoside analogue | antineoplastic agent;
platelet aggregation inhibitor |
fluorescein-5-isothiocyanate
Fluorescein-5-isothiocyanate: Fluorescent probe capable of being conjugated to tissue and proteins. It is used as a label in fluorescent antibody staining procedures as well as protein- and amino acid-binding techniques.. fluorescein 5-isothiocyanate : The 5-isomer of fluorescein isothiocyanate. Acts as a fluorescent probe capable of being conjugated to tissue and proteins; used as a label in fluorescent antibody staining procedures as well as protein- and amino acid-binding techniques. | 2.15 | 1 | 0 | fluorescein isothiocyanate | |
cladribine
[no description available] | 2.08 | 1 | 0 | organochlorine compound;
purine 2'-deoxyribonucleoside | antineoplastic agent;
immunosuppressive agent |
n-methylaspartate
N-Methylaspartate: An amino acid that, as the D-isomer, is the defining agonist for the NMDA receptor subtype of glutamate receptors (RECEPTORS, NMDA).. N-methyl-D-aspartic acid : An aspartic acid derivative having an N-methyl substituent and D-configuration. | 2.52 | 2 | 0 | amino dicarboxylic acid;
D-alpha-amino acid;
D-aspartic acid derivative;
secondary amino compound | neurotransmitter agent |
titanium
Titanium: A dark-gray, metallic element of widespread distribution but occurring in small amounts with atomic number, 22, atomic weight, 47.867 and symbol, Ti; specific gravity, 4.5; used for fixation of fractures. | 2.15 | 1 | 0 | titanium group element atom | |
cadmium
Cadmium: An element with atomic symbol Cd, atomic number 48, and atomic weight 112.41. It is a metal and ingestion will lead to CADMIUM POISONING.. elemental cadmium : An element in the zinc group of the periodic table with atomic number 48, atomic mass 112, M.P. 321degreeC, and B.P. 765degreeC). An odourless, tasteless, and highly poisonous soft, ductile, lustrous metal with electropositive properties. It has eight stable isotopes: (106)Cd, (108)Cd,(110)Cd, (111)Cd, (112)Cd, (113)Cd, (114)Cd and (116)Cd, with (112)Cd and (114)Cd being the most common. | 2.07 | 1 | 0 | cadmium molecular entity;
zinc group element atom | |
aluminum chloride
Aluminum Chloride: A compound with the chemical formula AlCl3; the anhydrous salt is used as a catalyst in organic chemical synthesis, and hydrated salts are used topically as antiperspirants, and for the management of HYPERHYDROSIS. | 2.49 | 2 | 0 | aluminium coordination entity | Lewis acid |
galactosamine
2-amino-2-deoxy-D-galactopyranose : The pyranose form of D-galactosamine.. D-galactosamine : The D-stereoisomer of galactosamine. | 2.15 | 1 | 0 | D-galactosamine;
primary amino compound | toxin |
tricalcium phosphate
tricalcium phosphate: a form of tricalcium phosphate used as bioceramic bone replacement material; see also records for alpha-tricalcium phosphate, beta-tricalcium phosphate, calcium phosphate; apatitic tricalcium phosphate Ca9(HPO4)(PO4)5(OH) is the calcium orthophosphate leading to beta tricalcium phosphate Ca3(PO4)2 (b-TCP). calcium phosphate : A calcium salt composed of calcium and phosphate/diphosphate ions; present in milk and used for the mineralisation of calcified tissues. | 2.15 | 1 | 0 | calcium phosphate | |
clodronic acid
Clodronic Acid: A diphosphonate which affects calcium metabolism. It inhibits bone resorption and soft tissue calcification.. clodronic acid : An organochlorine compound that is methylene chloride in which both hydrogens are replaced by phosphonic acid groups. It inhibits bone resorption and soft tissue calcification, and is used (often as the disodium salt tetrahydrate) as an adjunct in the treatment of severe hypercalcaemia associated with malignancy, and in the management of osteolytic lesions and bone pain associated with skeletal metastases. | 2.15 | 1 | 0 | 1,1-bis(phosphonic acid);
one-carbon compound;
organochlorine compound | antineoplastic agent;
bone density conservation agent |
titanium dioxide
titanium dioxide: used medically as protectant against externally caused irritation & sunlight; high concentrations of dust may cause irritation to respiratory tract; RN given refers to titanium oxide (TiO2); structure. titanium dioxide : A titanium oxide with the formula TiO2. A naturally occurring oxide sourced from ilmenite, rutile and anatase, it has a wide range of applications. | 2.15 | 1 | 0 | titanium oxides | food colouring |
transferrin
Transferrin: An iron-binding beta1-globulin that is synthesized in the LIVER and secreted into the blood. It plays a central role in the transport of IRON throughout the circulation. A variety of transferrin isoforms exist in humans, including some that are considered markers for specific disease states. | 2.13 | 1 | 0 | | |
calcium oxalate
Calcium Oxalate: The calcium salt of oxalic acid, occurring in the urine as crystals and in certain calculi.. calcium oxalate : The calcium salt of oxalic acid, which in excess in the urine may lead to formation of oxalate calculi (kidney stones). | 2.15 | 1 | 0 | organic calcium salt | |
glutamic acid
Glutamic Acid: A non-essential amino acid naturally occurring in the L-form. Glutamic acid is the most common excitatory neurotransmitter in the CENTRAL NERVOUS SYSTEM.. glutamic acid : An alpha-amino acid that is glutaric acid bearing a single amino substituent at position 2. | 3.34 | 6 | 0 | glutamic acid;
glutamine family amino acid;
L-alpha-amino acid;
proteinogenic amino acid | Escherichia coli metabolite;
ferroptosis inducer;
micronutrient;
mouse metabolite;
neurotransmitter;
nutraceutical |
sodium azide
Sodium Azide: A cytochrome oxidase inhibitor which is a nitridizing agent and an inhibitor of terminal oxidation. (From Merck Index, 12th ed). sodium azide : The sodium salt of hydrogen azide (hydrazoic acid). | 2.06 | 1 | 0 | inorganic sodium salt | antibacterial agent;
explosive;
mitochondrial respiratory-chain inhibitor;
mutagen |
zidovudine
Zidovudine: A dideoxynucleoside compound in which the 3'-hydroxy group on the sugar moiety has been replaced by an azido group. This modification prevents the formation of phosphodiester linkages which are needed for the completion of nucleic acid chains. The compound is a potent inhibitor of HIV replication, acting as a chain-terminator of viral DNA during reverse transcription. It improves immunologic function, partially reverses the HIV-induced neurological dysfunction, and improves certain other clinical abnormalities associated with AIDS. Its principal toxic effect is dose-dependent suppression of bone marrow, resulting in anemia and leukopenia.. zidovudine : A pyrimidine 2',3'-dideoxyribonucleoside compound having a 3'-azido substituent and thymine as the nucleobase. | 2.08 | 1 | 0 | azide;
pyrimidine 2',3'-dideoxyribonucleoside | antimetabolite;
antiviral drug;
HIV-1 reverse transcriptase inhibitor |
paclitaxel
Taxus: Genus of coniferous yew trees or shrubs, several species of which have medicinal uses. Notable is the Pacific yew, Taxus brevifolia, which is used to make the anti-neoplastic drug taxol (PACLITAXEL). | 2.02 | 1 | 0 | taxane diterpenoid;
tetracyclic diterpenoid | antineoplastic agent;
human metabolite;
metabolite;
microtubule-stabilising agent |
2,2',3,5',6-pentachlorobiphenyl
[no description available] | 2.15 | 1 | 0 | | |
lonidamine
lonidamine: structure. lonidamine : A member of the class of indazoles that is 1H-indazole that is substituted at positions 1 and 3 by 2,4-dichlorobenzyl and carboxy groups, respectively. | 2.08 | 1 | 0 | dichlorobenzene;
indazoles;
monocarboxylic acid | antineoplastic agent;
antispermatogenic agent;
EC 2.7.1.1 (hexokinase) inhibitor;
geroprotector |
n-acetyl-4-benzoquinoneimine
N-acetyl-4-benzoquinoneimine: reactive arylating intermediate from acetaminophen & N-hydroxyacetaminophen; structure given in first source | 2.11 | 1 | 0 | ketoimine;
quinone imine | |
6-hydroxy-2,5,7,8-tetramethylchroman-2-carboxylic acid
[no description available] | 2.08 | 1 | 0 | chromanol;
monocarboxylic acid;
phenols | antioxidant;
ferroptosis inhibitor;
neuroprotective agent;
radical scavenger;
Wnt signalling inhibitor |
simvastatin
Simvastatin: A derivative of LOVASTATIN and potent competitive inhibitor of 3-hydroxy-3-methylglutaryl coenzyme A reductase (HYDROXYMETHYLGLUTARYL COA REDUCTASES), which is the rate-limiting enzyme in cholesterol biosynthesis. It may also interfere with steroid hormone production. Due to the induction of hepatic LDL RECEPTORS, it increases breakdown of LDL CHOLESTEROL.. simvastatin : A member of the class of hexahydronaphthalenes that is lovastatin in which the 2-methylbutyrate ester moiety has been replaced by a 2,2-dimethylbutyrate ester group. It is used as a cholesterol-lowering and anti-cardiovascular disease drug. | 2.49 | 2 | 0 | delta-lactone;
fatty acid ester;
hexahydronaphthalenes;
statin (semi-synthetic) | EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor;
EC 3.4.24.83 (anthrax lethal factor endopeptidase) inhibitor;
ferroptosis inducer;
geroprotector;
prodrug |
itraconazole
Itraconazole: A triazole antifungal agent that inhibits cytochrome P-450-dependent enzymes required for ERGOSTEROL synthesis.. itraconazole : An N-arylpiperazine that is cis-ketoconazole in which the imidazol-1-yl group is replaced by a 1,2,4-triazol-1-yl group and in which the actyl group attached to the piperazine moiety is replaced by a p-[(+-)1-sec-butyl-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]phenyl group. A potent P-glycoprotein and CYP3A4 inhibitor, it is used as an antifungal drug for the treatment of various fungal infections, including aspergillosis, blastomycosis, candidiasis, chromoblastomycosis, coccidioidomycosis, cryptococcosis, histoplasmosis, and sporotrichosis. | 2.08 | 1 | 0 | aromatic ether;
conazole antifungal drug;
cyclic ketal;
dichlorobenzene;
dioxolane;
N-arylpiperazine;
triazole antifungal drug;
triazoles | EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor;
Hedgehog signaling pathway inhibitor;
P450 inhibitor |
pravadoline
[no description available] | 2.08 | 1 | 0 | | |
imiquimod
Imiquimod: A topically-applied aminoquinoline immune modulator that induces interferon production. It is used in the treatment of external genital and perianal warts, superficial CARCINOMA, BASAL CELL; and ACTINIC KERATOSIS.. imiquimod : An imidazoquinoline fused [4,5-c] carrying isobutyl and amino substituents at N-1 and C-4 respectively. A prescription medication, it acts as an immune response modifier and is used to treat genital warts, superficial basal cell carcinoma, and actinic keratosis. | 2.25 | 1 | 0 | imidazoquinoline | antineoplastic agent;
interferon inducer |
zileuton
[no description available] | 2.08 | 1 | 0 | 1-benzothiophenes;
ureas | anti-asthmatic drug;
EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor;
ferroptosis inhibitor;
leukotriene antagonist;
non-steroidal anti-inflammatory drug |
niguldipine
[no description available] | 2.08 | 1 | 0 | diarylmethane | |
topotecan
Topotecan: An antineoplastic agent used to treat ovarian cancer. It works by inhibiting DNA TOPOISOMERASES, TYPE I.. topotecan : A pyranoindolizinoquinoline used as an antineoplastic agent. It is a derivative of camptothecin and works by binding to the topoisomerase I-DNA complex and preventing religation of these 328 single strand breaks. | 2.08 | 1 | 0 | pyranoindolizinoquinoline | antineoplastic agent;
EC 5.99.1.2 (DNA topoisomerase) inhibitor |
eliprodil
1-(4-chlorophenyl)-2-[4-(4-fluorobenzyl)piperidin-1-yl]ethanol : A member of the class of piperidines that is piperidine substituted by a 2-(4-chlorophenyl)-2-hydroxyethyl group at position 1 and by a 4-fluorobenzyl group at position 4. | 2.08 | 1 | 0 | monochlorobenzenes;
monofluorobenzenes;
piperidines;
secondary alcohol;
tertiary amino compound | |
gemcitabine
gemcitabine : A 2'-deoxycytidine having geminal fluoro substituents in the 2'-position. An inhibitor of ribonucleotide reductase, gemcitabine is used in the treatment of various carcinomas, particularly non-small cell lung cancer, pancreatic cancer, bladder cancer and breast cancer. | 2.08 | 1 | 0 | organofluorine compound;
pyrimidine 2'-deoxyribonucleoside | antimetabolite;
antineoplastic agent;
antiviral drug;
DNA synthesis inhibitor;
EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor;
environmental contaminant;
immunosuppressive agent;
photosensitizing agent;
prodrug;
radiosensitizing agent;
xenobiotic |
verapamil hydrochloride
verapamil hydrochloride : A racemate comprising equimolar amounts of dexverapamil hydrochloride and (S)-verapamil hydrochloride. | 2.08 | 1 | 0 | | |
efavirenz
efavirenz: HIV-1 reverse transcriptase inhibitor. efavirenz : 1,4-Dihydro-2H-3,1-benzoxazin-2-one substituted at the 4 position by cyclopropylethynyl and trifluoromethyl groups (S configuration) and at the 6 position by chlorine. A non-nucleoside reverse transcriptase inhibitor with activity against HIV, it is used with other antiretrovirals for combination therapy of HIV infection. | 2.08 | 1 | 0 | acetylenic compound;
benzoxazine;
cyclopropanes;
organochlorine compound;
organofluorine compound | antiviral drug;
HIV-1 reverse transcriptase inhibitor |
epigallocatechin gallate
epigallocatechin gallate: a steroid 5alpha-reductase inhibitor and antimutagen in green tea (Camellia sinensis). (-)-epigallocatechin 3-gallate : A gallate ester obtained by the formal condensation of gallic acid with the (3R)-hydroxy group of (-)-epigallocatechin. | 2.48 | 2 | 0 | flavans;
gallate ester;
polyphenol | antineoplastic agent;
antioxidant;
apoptosis inducer;
geroprotector;
Hsp90 inhibitor;
neuroprotective agent;
plant metabolite |
fluorexon
fluorexon: structure | 2.04 | 1 | 0 | xanthene dye | fluorochrome |
bendamustine
[no description available] | 2.08 | 1 | 0 | benzimidazoles | |
caroverine
caroverine: structure | 2.08 | 1 | 0 | quinoxaline derivative | |
cgs 9343b
[no description available] | 2.08 | 1 | 0 | benzimidazoles | |
telmisartan
Telmisartan: A biphenyl compound and benzimidazole derivative that acts as an angiotensin II type 1 receptor antagonist. It is used in the management of HYPERTENSION.. telmisartan : A member of the class of benzimidazoles used widely in the treatment of hypertension. | 2.08 | 1 | 0 | benzimidazoles;
biphenyls;
carboxybiphenyl | angiotensin receptor antagonist;
antihypertensive agent;
EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor;
environmental contaminant;
xenobiotic |
2-methoxyestradiol
2-methoxy-17beta-estradiol : A 17beta-hydroxy steroid, being 17beta-estradiol methoxylated at C-2. | 2.08 | 1 | 0 | 17beta-hydroxy steroid;
3-hydroxy steroid | angiogenesis modulating agent;
antimitotic;
antineoplastic agent;
human metabolite;
metabolite;
mouse metabolite |
triazoles
Triazoles: Heterocyclic compounds containing a five-membered ring with two carbon atoms and three nitrogen atoms with the molecular formula C2H3N3.. triazoles : An azole in which the five-membered heterocyclic aromatic skeleton contains three N atoms and two C atoms. | 3.76 | 2 | 0 | 1,2,3-triazole | |
4(5)-phenylimidazole
4(5)-phenylimidazole: tautomeric cpd; cytochrome P450 14alpha-sterol demethylase, CYP51 antagonist | 4.83 | 3 | 0 | | |
n-methylphenothiazine
N-methylphenothiazine: structure given in first source | 2.31 | 1 | 0 | phenothiazines | |
alacepril
[no description available] | 2.08 | 1 | 0 | dipeptide;
thioacetate ester | EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor |
ubenimex
ubenimex: growth inhibitor | 2.08 | 1 | 0 | | |
honokiol
[no description available] | 2.13 | 1 | 0 | biphenyls | |
calpeptin
[no description available] | 2.08 | 1 | 0 | amino acid amide | |
1-(10h-phenothiazin-2-yl)ethanone
1-(10H-phenothiazin-2-yl)ethanone: structure in first source | 2.31 | 1 | 0 | phenothiazines | |
dithiobis(succinimidylpropionate)
dithiobis(succinimidylpropionate): used to study interactions of structural proteins; RN given refers to unlabeled cpd | 2.31 | 1 | 0 | | |
dehydroabietic acid
dehydroabietic acid: major aquatic toxicant in effluent of pulp and paper mills. dehydroabietic acid : An abietane diterpenoid that is abieta-8,11,13-triene substituted at position 18 by a carboxy group.. dehydroabietate : A monocarboxylic acid anion that is the conjugate base of dehydroabietic acid, obtained by deprotonation of the carboxy group. | 2.1 | 1 | 0 | abietane diterpenoid;
carbotricyclic compound;
monocarboxylic acid | allergen;
metabolite |
1-methyltryptophan
[no description available] | 3.6 | 2 | 0 | non-proteinogenic alpha-amino acid;
tryptophan derivative | antineoplastic agent;
EC 1.13.11.52 (indoleamine 2,3-dioxygenase) inhibitor |
benzyloxyamine
benzyloxyamine: RN given refers to parent cpd | 3.21 | 1 | 0 | | |
cobalt
Cobalt: A trace element that is a component of vitamin B12. It has the atomic symbol Co, atomic number 27, and atomic weight 58.93. It is used in nuclear weapons, alloys, and pigments. Deficiency in animals leads to anemia; its excess in humans can lead to erythrocytosis.. cobalt(1+) : A monovalent inorganic cation obtained from cobalt.. cobalt atom : A cobalt group element atom that has atomic number 27. | 2.17 | 1 | 0 | cobalt group element atom;
metal allergen | micronutrient |
u 73122
1-(6-((3-methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione: structure given in first source. U-73122 : An aza-steroid that is 3-O-methyl-17beta-estradiol in which the 17beta-hydroxy group is replaced by a 6-(maleimid-1-yl)hexylamino group. An inibitor of phospholipase C. | 2.31 | 1 | 0 | aromatic ether;
aza-steroid;
maleimides | EC 3.1.4.11 (phosphoinositide phospholipase C) inhibitor |
s-nitrosoglutathione
[no description available] | 2.06 | 1 | 0 | glutathione derivative;
nitrosothio compound | bronchodilator agent;
nitric oxide donor;
platelet aggregation inhibitor;
signalling molecule |
prolinedithiocarbamate
prolinedithiocarbamate: do not confuse with pyrrolidine dithiocarbamate which is also abbreviated PDTC | 2.21 | 1 | 0 | | |
artesunic acid
[no description available] | 2.59 | 2 | 0 | | |
vinpocetine
[no description available] | 2.08 | 1 | 0 | | |
deguelin
deguelin: a natural product from Mundulea sericea; RN refers to (7aS-cis)-isomer; structure given in first source. deguelin : A rotenone that is 13,13a-dihydro-3H-chromeno[3,4-b]pyrano[2,3-h]chromen-7(7aH)-one substituted by methoxy groups at positions 9 and 10, and by two methyl groups at position 3 (the 7aS,13aS-stereoisomer). It exists in abundant quantities in the bark, roots, and leaves of the Leguminosae family of plants and reported to exert anti-tumour effects in various cancers. | 2.08 | 1 | 0 | aromatic ether;
diether;
organic heteropentacyclic compound;
rotenones | angiogenesis inhibitor;
anti-inflammatory agent;
antineoplastic agent;
antiviral agent;
apoptosis inducer;
EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor;
mitochondrial NADH:ubiquinone reductase inhibitor;
plant metabolite |
triptolide
[no description available] | 2.53 | 2 | 0 | diterpenoid;
epoxide;
gamma-lactam;
organic heteroheptacyclic compound | antispermatogenic agent;
plant metabolite |
sr 48692
SR 48692: structure in first source; a neurotensin receptor-1 antagonist | 2.08 | 1 | 0 | N-acyl-amino acid | |
elacridar
Elacridar: inhibitor of MDR1 PROTEIN; structure given in first source | 2.08 | 1 | 0 | | |
gefitinib
[no description available] | 2.08 | 1 | 0 | aromatic ether;
monochlorobenzenes;
monofluorobenzenes;
morpholines;
quinazolines;
secondary amino compound;
tertiary amino compound | antineoplastic agent;
epidermal growth factor receptor antagonist |
bay x 1005
2-(4-(quinolin-2-yl-methoxy)phenyl)-2-cyclopentylacetic acid: inhibits synthesis of leukotriene B4 and 5-hydroxyeicosatetraenoic acid; inhibits five-lipoxygenase activating protein(FLAP)and leukotriene A4 hydrolase(LTA4H); structure given in first source; | 2.08 | 1 | 0 | | |
gyki 53655
GYKI 53655: an AMPA (alpha-amino-3-hydroxy-5-methylisoxazole-4-propionate) receptor antagonist | 2.08 | 1 | 0 | | |
(3-nitrobenzoyl)alanine
(3-nitrobenzoyl)alanine: inhibits kynurenine hydroxylase; structure in first source | 3.21 | 1 | 0 | | |
cyanidin
cyanidin: RN given refers to parent cpd; structure. cyanidin cation : An anthocyanidin cation that is flavylium substituted at positions 3, 3', 4', 5 and 7 by hydroxy groups. | 2.1 | 1 | 0 | 5-hydroxyanthocyanidin | antioxidant;
metabolite;
neuroprotective agent |
ml-3000
[no description available] | 2.08 | 1 | 0 | | |
cd 437
CD 437: selective for retinoic acid receptors gamma. CD437 : A naphthoic acid that is 6-phenylnaphthylene-2-carboxyic acid in which the phenyl substituent has been substituted at positions 3 and 4 by adamant-1-yl and hydroxy groups, respectively. It acts as a selective agonist of retinoic acid receptor (RAR)gamma and induces cell cycle arrest and apoptosis in various cancer cells. | 2.08 | 1 | 0 | adamantanes;
monocarboxylic acid;
naphthoic acid;
phenols | apoptosis inducer;
retinoic acid receptor gamma agonist |
dithiane
dithiane: structure in first source | 2.41 | 1 | 0 | dithiane | |
proline
Proline: A non-essential amino acid that is synthesized from GLUTAMIC ACID. It is an essential component of COLLAGEN and is important for proper functioning of joints and tendons.. proline : An alpha-amino acid that is pyrrolidine bearing a carboxy substituent at position 2. | 2.21 | 1 | 0 | amino acid zwitterion;
glutamine family amino acid;
L-alpha-amino acid;
proline;
proteinogenic amino acid | algal metabolite;
compatible osmolytes;
Escherichia coli metabolite;
micronutrient;
mouse metabolite;
nutraceutical;
Saccharomyces cerevisiae metabolite |
docetaxel anhydrous
Docetaxel: A semisynthetic analog of PACLITAXEL used in the treatment of locally advanced or metastatic BREAST NEOPLASMS and NON-SMALL CELL LUNG CANCER.. docetaxel anhydrous : A tetracyclic diterpenoid that is paclitaxel with the N-benzyloxycarbonyl group replaced by N-tert-butoxycarbonyl, and the acetoxy group at position 10 replaced by a hydroxy group. | 2.08 | 1 | 0 | secondary alpha-hydroxy ketone;
tetracyclic diterpenoid | antimalarial;
antineoplastic agent;
photosensitizing agent |
perifosine
[no description available] | 2.08 | 1 | 0 | ammonium betaine;
phospholipid | EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor |
mk 767
5-((2,4-dioxo-5-thiazolidinyl)methyl)-2-methoxy-N-((4-(trifluoromethyl)phenyl)methyl)benzamide: an antihyperlipidemic agent that also functions as an insulin sensitizer, PPARalpha agonist, and PPARgamma agonist; structure in first source | 2.08 | 1 | 0 | | |
bazedoxifene acetate
[no description available] | 2.08 | 1 | 0 | | |
canertinib
[no description available] | 2.08 | 1 | 0 | monochlorobenzenes;
morpholines;
organofluorine compound;
quinazolines | antineoplastic agent;
tyrosine kinase inhibitor |
birb 796
[no description available] | 2.08 | 1 | 0 | aromatic ether;
morpholines;
naphthalenes;
pyrazoles;
ureas | EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor;
immunomodulator |
tipifarnib
[no description available] | 2.08 | 1 | 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. | 2.08 | 1 | 0 | 2,6-diaminopurines | antiviral drug;
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor |
angiotensin ii
Giapreza: injectable form of angiotensin II used to increase blood pressure in adult patients with septic or other distributive shock. Ile(5)-angiotensin II : An angiotensin II that acts on the central nervous system (PDB entry: 1N9V). | 2.59 | 2 | 0 | amino acid zwitterion;
angiotensin II | human metabolite |
sb 203580
[no description available] | 3.61 | 2 | 0 | imidazoles;
monofluorobenzenes;
pyridines;
sulfoxide | EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor;
geroprotector;
Hsp90 inhibitor;
neuroprotective agent |
enzastaurin
[no description available] | 2.08 | 1 | 0 | indoles;
maleimides | |
erlotinib
[no description available] | 2.08 | 1 | 0 | aromatic ether;
quinazolines;
secondary amino compound;
terminal acetylenic compound | antineoplastic agent;
epidermal growth factor receptor antagonist;
protein kinase inhibitor |
piboserod
Serotonin 5-HT4 Receptor Antagonists: Drugs that bind to but do not activate SEROTONIN 5-HT4 RECEPTORS, thereby blocking the actions of SEROTONIN or SEROTONIN RECEPTOR AGONISTS. | 2.08 | 1 | 0 | | |
l 163191
[no description available] | 2.08 | 1 | 0 | | |
bd 1047
N-(2-(3,4-Dichlorphenyl)ethyl)-N,N',N'-trimethyl-1,2-ethandiamin: sigma receptor ligand; putative sigma receptor antagonist with antidystonic activity | 2.08 | 1 | 0 | primary amine | |
lapatinib
[no description available] | 2.51 | 2 | 0 | furans;
organochlorine compound;
organofluorine compound;
quinazolines | antineoplastic agent;
tyrosine kinase inhibitor |
sorafenib
[no description available] | 3.91 | 3 | 0 | (trifluoromethyl)benzenes;
aromatic ether;
monochlorobenzenes;
phenylureas;
pyridinecarboxamide | angiogenesis inhibitor;
anticoronaviral agent;
antineoplastic agent;
EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor;
ferroptosis inducer;
tyrosine kinase inhibitor |
lenalidomide
[no description available] | 2.08 | 1 | 0 | aromatic amine;
dicarboximide;
isoindoles;
piperidones | angiogenesis inhibitor;
antineoplastic agent;
immunomodulator |
N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxy-6-quinolinyl]-4-(dimethylamino)-2-butenamide
[no description available] | 2.08 | 1 | 0 | aminoquinoline | |
sr 142806
[no description available] | 2.08 | 1 | 0 | | |
elesclomol
[no description available] | 2.08 | 1 | 0 | carbohydrazide;
thiocarbonyl compound | antineoplastic agent;
apoptosis inducer |
nsc 663284
NSC 663284: structure in first source | 2.08 | 1 | 0 | quinolone | |
bortezomib
[no description available] | 2.5 | 2 | 0 | amino acid amide;
L-phenylalanine derivative;
pyrazines | antineoplastic agent;
antiprotozoal drug;
protease inhibitor;
proteasome inhibitor |
bardoxolone methyl
methyl 2-cyano-3,12-dioxooleana-1,9(11)-dien-28-oate: structure in first source | 2.08 | 1 | 0 | cyclohexenones | |
indoximod
[no description available] | 3.51 | 1 | 0 | | |
nsc 23766
[no description available] | 2.08 | 1 | 0 | aminopyrimidine;
aminoquinoline;
primary amino compound;
secondary amino compound;
tertiary amino compound | antiviral agent;
apoptosis inducer;
EC 3.6.5.2 (small monomeric GTPase) inhibitor;
muscarinic antagonist |
leupeptins
Leupeptins: A group of acylated oligopeptides produced by Actinomycetes that function as protease inhibitors. They have been known to inhibit to varying degrees trypsin, plasmin, KALLIKREINS, papain and the cathepsins. | 2.54 | 2 | 0 | | |
glycogen
glycogen : A polydisperse, highly branched glucan composed of chains of D-glucopyranose residues in alpha(1->4) glycosidic linkage, joined together by alpha(1->6) glycosidic linkages. A small number of alpha(1->3) glycosidic linkages and some cumulative alpha(1->6) links also may occur. The branches in glycogen typically contain 8 to 12 glucose residues. | 2.21 | 1 | 0 | | |
elastin
[no description available] | 2.15 | 1 | 0 | oligopeptide | |
ouabain
Ouabain: A cardioactive glycoside consisting of rhamnose and ouabagenin, obtained from the seeds of Strophanthus gratus and other plants of the Apocynaceae; used like DIGITALIS. It is commonly used in cell biological studies as an inhibitor of the NA(+)-K(+)-EXCHANGING ATPASE.. cardiac glycoside : Steroid lactones containing sugar residues that act on the contractile force of the cardiac muscles.. ouabain : A steroid hormone that is a multi-hydroxylated alpha-L-rhamnosyl cardenoloide. It binds to and inhibits the plasma membrane Na(+)/K(+)-ATPase (sodium pump). It has been isolated naturally from Strophanthus gratus. | 2.1 | 1 | 0 | 11alpha-hydroxy steroid;
14beta-hydroxy steroid;
5beta-hydroxy steroid;
alpha-L-rhamnoside;
cardenolide glycoside;
steroid hormone | anti-arrhythmia drug;
cardiotonic drug;
EC 2.3.3.1 [citrate (Si)-synthase] inhibitor;
EC 3.1.3.41 (4-nitrophenylphosphatase) inhibitor;
EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor;
EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor;
ion transport inhibitor;
plant metabolite |
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. | 2.08 | 1 | 0 | alpha-chloroketone;
sulfonamide | alkylating agent;
serine proteinase inhibitor |
2,5-dihydrophenylalanine
2,5-dihydrophenylalanine: structure | 3.21 | 1 | 0 | non-proteinogenic L-alpha-amino acid | |
lignans
Lignans: A class of dibenzylbutane derivatives which occurs in higher plants and in fluids (bile, serum, urine, etc.) in man and other animals. These compounds, which have a potential anti-cancer role, can be synthesized in vitro by human fecal flora. (From Singleton & Sainsbury, Dictionary of Microbiology and Molecular Biology, 2d ed) | 2.13 | 1 | 0 | | |
acetylleucyl-leucyl-norleucinal
acetylleucyl-leucyl-norleucinal: a proteasome inhibitor. acetylleucyl-leucyl-norleucinal : A tripeptide composed of N-acetylleucyl, leucyl and norleucinal residues joined in sequence. | 2.17 | 1 | 0 | aldehyde;
tripeptide | cysteine protease inhibitor |
oleic acid
Oleic Acid: An unsaturated fatty acid that is the most widely distributed and abundant fatty acid in nature. It is used commercially in the preparation of oleates and lotions, and as a pharmaceutical solvent. (Stedman, 26th ed). oleic acid : An octadec-9-enoic acid in which the double bond at C-9 has Z (cis) stereochemistry. | 2.13 | 1 | 0 | octadec-9-enoic acid | antioxidant;
Daphnia galeata metabolite;
EC 3.1.1.1 (carboxylesterase) inhibitor;
Escherichia coli metabolite;
mouse metabolite;
plant metabolite;
solvent |
gw 3965
GW 3965: a liver X receptor ligand | 2.08 | 1 | 0 | diarylmethane | |
y 27632
Y 27632: RN given for di-HCl salt; inhibits Rho-associated protein kinase; inhibits calcium sensitization to affect smooth muscle relaxation; structure in first source. Y-27632 : A monocarboxylic acid amide that is trans-[(1R)-1-aminoethyl]cyclohexanecarboxamide in which one of the nitrogens of the aminocarbony group is substituted by a pyridine nucleus. It has been shown to exhibit inhibitory activity against Rho-associated protein kinase (ROCK) enzyme. | 2.08 | 1 | 0 | aromatic amide | |
6-bromoindirubin-3'-oxime
6-bromoindirubin-3'-oxime: structure in first source. 6-bromoindirubin-3'-oxime : A member of the class of biindoles that is indirubin substituted at position 6 by a bromo group and in which the keto group at position 3' has undergone condensation with hydroxylamine to form the corresponding oxime. | 2.08 | 1 | 0 | | |
purvalanol b
purvalanol B: protein kinase inhibitor; structure in first source | 2.08 | 1 | 0 | purvalanol | protein kinase inhibitor |
y-700
[no description available] | 2.08 | 1 | 0 | | |
repsox
RepSox: inhibits TGF-beta signaling; structure in first source appears to be incorrect | 2.08 | 1 | 0 | pyrazolopyridine | |
gamma-sitosterol
clionasterol : A member of the class of phytosterols that is poriferast-5-ene carrying a beta-hydroxy substituent at position 3. | 2.03 | 1 | 0 | 3beta-hydroxy-Delta(5)-steroid;
3beta-sterol;
phytosterols | marine metabolite;
plant metabolite |
benzyloxycarbonylleucyl-leucyl-leucine aldehyde
benzyloxycarbonylleucyl-leucyl-leucine aldehyde: proteasome inhibitor. N-benzyloxycarbonyl-L-leucyl-L-leucyl-L-leucinal : A tripeptide that is L-leucyl-L-leucyl-L-leucine in which the C-terminal carboxy group has been reduced to the corresponding aldehyde and the N-terminal amino group is protected as its benzyloxycarbonyl derivative. | 2.11 | 1 | 0 | amino aldehyde;
carbamate ester;
tripeptide | proteasome inhibitor |
2-methylamino-1,4-naphthoquinone
2-methylamino-1,4-naphthoquinone: structure in first source | 2.08 | 1 | 0 | | |
shikonin
shikonin: a naphthazarin; has antineoplastic and angiogenesis inhibiting activities | 3.2 | 5 | 0 | hydroxy-1,4-naphthoquinone | |
4,4-difluoro-N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-1-cyclohexanecarboxamide
[no description available] | 2.08 | 1 | 0 | tropane alkaloid | |
zn(ii)-phthalocyanine
[no description available] | 2.1 | 1 | 0 | metallophthalocyanine;
zinc tetrapyrrole | fluorochrome |
isoliquiritigenin
[no description available] | 2.21 | 1 | 0 | chalcones | antineoplastic agent;
biological pigment;
EC 1.14.18.1 (tyrosinase) inhibitor;
GABA modulator;
geroprotector;
metabolite;
NMDA receptor antagonist |
s 1033
[no description available] | 3.61 | 2 | 0 | (trifluoromethyl)benzenes;
imidazoles;
pyridines;
pyrimidines;
secondary amino compound;
secondary carboxamide | anticoronaviral agent;
antineoplastic agent;
tyrosine kinase inhibitor |
mercaptopurine
Mercaptopurine: An antimetabolite antineoplastic agent with immunosuppressant properties. It interferes with nucleic acid synthesis by inhibiting purine metabolism and is used, usually in combination with other drugs, in the treatment of or in remission maintenance programs for leukemia.. purine-6-thiol : A thiol that is the tautomer of mercaptopurine.. mercaptopurine : A member of the class of purines that is 6,7-dihydro-1H-purine carrying a thione group at position 6. An adenine analogue, it is used in the treatment of acute lymphocytic leukemia (ALL), chronic myeloid leukemia (CML), Crohn's disease, and ulcerative colitis. | 2.08 | 1 | 0 | aryl thiol;
purines;
thiocarbonyl compound | anticoronaviral agent;
antimetabolite;
antineoplastic agent |
1-methyltryptophan
1-methyltryptophan: an immunomodulator. 1-methyltryptophan : A tryptophan derivative that is tryptophan carrying a single methyl substituent at position 1 on the indole. | 3.68 | 2 | 0 | indolyl carboxylic acid | |
captax
captax: RN given refers to parent cpd. 1,3-benzothiazole-2-thiol : 1,3-Benzothiazole substituted at the 2-position with a sulfanyl group. | 2.13 | 1 | 0 | aryl thiol;
benzothiazoles | carcinogenic agent;
metabolite |
rg108
RG108: DNA methyltransferase inhibitor; structure in first source | 2.08 | 1 | 0 | indolyl carboxylic acid | |
stf 083010
[no description available] | 2.08 | 1 | 0 | | |
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-naphthalenecarboxamide
[no description available] | 2.08 | 1 | 0 | naphthalenecarboxamide | |
n-(1,3-benzodioxol-5-ylmethyl)-2,6-dichlorobenzamide
N-(1,3-benzodioxol-5-ylmethyl)-2,6-dichlorobenzamide: Cardioprotective Agent; a small-molecule activator of aldehyde dehydrogenase-2 that reduces ischemic damage to the heart | 2.17 | 1 | 0 | carbonyl compound;
organohalogen compound | |
curcumin
Curcumin: A yellow-orange dye obtained from tumeric, the powdered root of CURCUMA longa. It is used in the preparation of curcuma paper and the detection of boron. Curcumin appears to possess a spectrum of pharmacological properties, due primarily to its inhibitory effects on metabolic enzymes.. curcumin : A beta-diketone that is methane in which two of the hydrogens are substituted by feruloyl groups. A natural dyestuff found in the root of Curcuma longa. | 2.25 | 1 | 0 | aromatic ether;
beta-diketone;
diarylheptanoid;
enone;
polyphenol | anti-inflammatory agent;
antifungal agent;
antineoplastic agent;
biological pigment;
contraceptive drug;
dye;
EC 1.1.1.205 (IMP dehydrogenase) inhibitor;
EC 1.1.1.21 (aldehyde reductase) inhibitor;
EC 1.1.1.25 (shikimate dehydrogenase) inhibitor;
EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor;
EC 1.8.1.9 (thioredoxin reductase) inhibitor;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor;
EC 3.5.1.98 (histone deacetylase) inhibitor;
flavouring agent;
food colouring;
geroprotector;
hepatoprotective agent;
immunomodulator;
iron chelator;
ligand;
lipoxygenase inhibitor;
metabolite;
neuroprotective agent;
nutraceutical;
radical scavenger |
cct018159
CCT018159: structure in first source. CCT-018159 : A member of the class of pyrazoles that is 1H-pyrazole carrying 1,4-benzodioxane-6-yl and 5-ethyl-2,4-dihydroxyphenyl substituents at positions 4 and 5 respectively. | 2.08 | 1 | 0 | benzodioxine;
pyrazoles;
resorcinols | antineoplastic agent;
apoptosis inducer;
Hsp90 inhibitor |
secinh3
SecinH3: a small molecule antagonist of cytohesins; structure in first source | 2.08 | 1 | 0 | triazoles | |
jk184
JK184: structure in first source | 2.08 | 1 | 0 | | |
thiohydantoins
Thiohydantoins: Sulfur analogs of hydantoins with one or both carbonyl groups replaced by thiocarbonyl groups. | 4.25 | 5 | 0 | | |
n-(4-(n-(3-methoxypyrazin-2-yl)sulfamoyl)phenyl)-3-(5-nitrothiophene-2-yl)acrylamide
N-(4-(N-(3-methoxypyrazin-2-yl)sulfamoyl)phenyl)-3-(5-nitrothiophene-2-yl)acrylamide: prevents the necrosome from interacting with downstream effectors; structure in first source. necrosulfonamide : A sulfonamide that is a 3-methoxypyrazin-2-yl derivative of (E)-N-(4-(N-(4,6-dimethylpyrimidin-2-yl)sulfamoyl)phenyl)-3-(5-nitrothiophene-2-yl)acrylamide. Necrosulfonamide specifically blocks necrosis downstream of the activation of RIP3 (the receptor-interacting serine-threonine kinase 3), a key signalling molecule in the programmed necrosis (necroptosis) pathway. | 4.91 | 9 | 0 | pyrazines;
sulfonamide;
thiophenes | necroptosis inhibitor;
neuroprotective agent |
necrostatin-5
Necrostatin-5: structure in first source | 2.46 | 2 | 0 | | |
tamoxifen citrate
[no description available] | 2.08 | 1 | 0 | citrate salt | angiogenesis inhibitor;
anticoronaviral agent |
hc-067047
HC-067047: a TRPA1 antagonist; structure in first source | 2.08 | 1 | 0 | | |
bi-78d3
[no description available] | 2.08 | 1 | 0 | aryl sulfide | |
gsk 3787
[no description available] | 2.08 | 1 | 0 | | |
2-[2-chloro-6-ethoxy-4-[(3-methyl-5-oxo-1-phenyl-4-pyrazolylidene)methyl]phenoxy]acetic acid methyl ester
[no description available] | 2.08 | 1 | 0 | monocarboxylic acid | |
4-(5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1h-pyrazol-1-yl)benzenesulfonamide
[no description available] | 2.08 | 1 | 0 | sulfonamide | |
LSM-1318
[no description available] | 2.08 | 1 | 0 | oxa-steroid | |
u 0126
U 0126: protein kinase kinase inhibitor; structure in first source | 2.08 | 1 | 0 | aryl sulfide;
dinitrile;
enamine;
substituted aniline | antineoplastic agent;
antioxidant;
apoptosis inducer;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor;
osteogenesis regulator;
vasoconstrictor agent |
rwj 67657
RWJ 67657: inhibits p38 mitogen-activated protein kinase; structure in first source | 2.08 | 1 | 0 | | |
6-methyl-2-(phenylethynyl)pyridine
6-methyl-2-(phenylethynyl)pyridine: an mGlu5 antagonist. 2-methyl-6-(phenylethynyl)pyridine : A methylpyridine that coinsists of 2-methylp[yridine bearing an additional phenylethynyl group at position 6. Potent and highly selective non-competitive antagonist at the mGlu5 receptor subtype (IC50 = 36 nM) and a positive allosteric modulator at mGlu4 receptors. Centrally active following systemic administration in vivo. Reverses mechanical hyperalgesia in the inflamed rat hind paw. | 2.08 | 1 | 0 | acetylenic compound;
methylpyridines | anxiolytic drug;
metabotropic glutamate receptor antagonist |
bms 387032
N-(5-(((5-(1,1-dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide: a CDK2 inhibitor with antineoplastic activity; structure in first source. N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)piperidine-4-carboxamide : A secondary carboxamide resulting from the formal condensation of the carboxy group of piperidine-4-carboxylic acid with the amino group of 5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-amine. It is an ATP-competitive inhibitor of CDK2, CDK7 and CDK9 kinases and exhibits anti-cancer properties. | 2.08 | 1 | 0 | 1,3-oxazoles;
1,3-thiazoles;
organic sulfide;
piperidinecarboxamide;
secondary carboxamide | angiogenesis inhibitor;
antineoplastic agent;
apoptosis inducer;
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor |
cobaltous chloride
cobaltous chloride: RN given refers to unlabeled cpd; RN in Chemline for cobalt trichloride: 10241-04-0; RN for 60-labeled cpd: 14543-09-0; RN for 57-labeled cpd: 164113-89-1; RN for 58-labeled cpd: 29377-09-1; structure. cobalt dichloride : A cobalt salt in which the cobalt metal is in the +2 oxidation state and the counter-anion is chloride. It is used as an indicator for water in desiccants. | 2.66 | 2 | 0 | cobalt salt;
inorganic chloride | allergen;
calcium channel blocker;
sensitiser;
two-colour indicator |
brassinin
[no description available] | 2.08 | 1 | 0 | dithiocarbamic ester;
indole phytoalexin | |
tandutinib
[no description available] | 2.08 | 1 | 0 | aromatic ether;
N-arylpiperazine;
N-carbamoylpiperazine;
phenylureas;
piperidines;
quinazolines;
tertiary amino compound | antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor |
vx-745
[no description available] | 2.08 | 1 | 0 | aryl sulfide;
dichlorobenzene;
difluorobenzene;
pyrimidopyridazine | anti-inflammatory drug;
apoptosis inducer;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor |
corlanor
ivabradine hydrochloride : A hydrochloride obtained by combining ivabradine with one molar equivalent of hydrochloric acid. Used to treat patients with angina who have intolerance to beta blockers and/or heart failure. | 2.08 | 1 | 0 | hydrochloride | cardiotonic drug |
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). | 2.08 | 1 | 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 | 2.08 | 1 | 0 | aromatic ether;
organobromine compound;
organofluorine compound;
piperidines;
quinazolines;
secondary amine | antineoplastic agent;
tyrosine kinase inhibitor |
cytellin
cytellin: a phytosterol preparation of mainly B-sitosterol, that was marketed by Eli Lilly to lower cholesterol 1957 to 1982 | 2.03 | 1 | 0 | | |
compound 968
compound 968: a glutaminase inhibitor. 5-[3-bromo-4-(dimethylamino)phenyl]-2,2-dimethyl-2,3,5,6-tetrahydrobenzo[a]phenanthridin-4(1H)-one : A partially hydrogenated benzophenanthridine carrying an oxo group at C-4, geminal methyl groups at C-2 and a 3-bromo-4-(dimethylamino)phenyl group at C-5. | 2.08 | 1 | 0 | benzophenanthridine | EC 3.5.1.2 (glutaminase) inhibitor |
sb-224289
SB 224289 : A member of the class of benzamides obtained by formal condensation of the carboxy group of 2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-carboxylic acid with the secondary amino group of 1'-methyl-6,7-dihydro-5H-spiro[furo[2,3-f]indole-3,4'-piperidine]. Selective 5-HT1B receptor antagonist (pKi = 8.2). Displays >60-fold selectivity over 5-HT1D, 5-HT1A, 5-HT1E, 5-HT1F, 5-HT2A and 5-HT2C receptors in radioligand binding and functional assays. Centrally active following oral administration in vivo. | 2.08 | 1 | 0 | 1,2,4-oxadiazole;
azaspiro compound;
benzamides;
organic heterotetracyclic compound | serotonergic antagonist |
gw 7647
GW 7647: a PPAR-alpha agonist; structure in first source. GW 7647 : A monocarboxylic acid that is 2-(phenylsulfanyl)isobutyric acid in which the phenyl group is substituted at the para- position by a 3-aza-7-cyclohexylhept-1-yl group in which the nitrogen is acylated by a (cyclohexylamino)carbonyl group. | 2.08 | 1 | 0 | aryl sulfide;
monocarboxylic acid;
ureas | PPARalpha agonist |
l 663536
MK-886: orally active leukotriene biosynthesis inhibitor. 3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(propan-2-yl)-1H-indol-2-yl]-2,2-dimethylpropanoic acid : A member of the class of indoles that is 1H-indole substituted by a isopropyl group at position 5, a tert-butylsulfanediyl group at position 3, a 4-chlorobenzyl group at position 1 and a 2-carboxy-2-methylpropyl group at position 2. It acts as an inhibitor of arachidonate 5-lipoxygenase. | 2.08 | 1 | 0 | aryl sulfide;
indoles;
monocarboxylic acid;
monochlorobenzenes | antineoplastic agent;
EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor;
leukotriene antagonist |
1-[6-(4-chlorophenyl)-5-imidazo[2,1-b]thiazolyl]-N-[(3,4-dichlorophenyl)methoxy]methanimine
[no description available] | 2.08 | 1 | 0 | imidazoles | |
3-(2,4-dichloro-5-methoxyphenyl)-2-sulfanyl-4(3h)-quinazolinone
3-(2,4-dichloro-5-methoxyphenyl)-2-sulfanyl-4(3H)-quinazolinone: a mitochondrial division inhibitor | 2.52 | 2 | 0 | | |
N4-ethyl-N6,1,2-trimethyl-N4-phenylpyrimidin-1-ium-4,6-diamine
[no description available] | 2.08 | 1 | 0 | aromatic amine;
tertiary amino 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. | 3.41 | 6 | 0 | ethyl ester;
primary arylamine;
substituted aniline | antifungal agent;
antioxidant;
ferroptosis inhibitor;
neuroprotective agent;
radiation protective agent;
radical scavenger |
2-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-oxo-5-isoquinolinyl]oxy]propanoic acid ethyl ester
[no description available] | 2.08 | 1 | 0 | isoquinolines | |
naphthoquinones
Naphthoquinones: Naphthalene rings which contain two ketone moieties in any position. They can be substituted in any position except at the ketone groups. | 3.36 | 6 | 0 | | |
sch 79797
[no description available] | 2.08 | 1 | 0 | quinazolines | |
4-(5-benzo(1,3)dioxol-5-yl-4-pyridin-2-yl-1h-imidazol-2-yl)benzamide
4-(5-benzo(1,3)dioxol-5-yl-4-pyridin-2-yl-1H-imidazol-2-yl)benzamide: a TGF-beta type I receptor kinase activity inhibitor | 2.08 | 1 | 0 | benzamides;
benzodioxoles;
imidazoles;
pyridines | EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor |
1-(4-Fluorophenyl)-3-(3-(4-fluorophenyl)-3-hydroxypropyl)-4-(4-hydroxyphenyl)azetidin-2-one
[no description available] | 2.08 | 1 | 0 | monobactam | |
imd 0354
N-(3,5-bis(trifluoromethyl)phenyl)-5-chloro-2-hydroxybenzamide: a cardioprotective agent that inhibits IkappaB kinase beta (IKKbeta); structure in first source | 2.08 | 1 | 0 | benzamides | |
2-mercaptoacetate
2-mercaptoacetate: RN given refers to parent cpd | 2.07 | 1 | 0 | monocarboxylic acid anion | |
ex 527
6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide: structure in first source. 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide : A member of the class of carbazoles that is 2,3,4,9-tetrahydro-1H-carbazole which is substituted at position 1 by an aminocarbohyl group and at position 6 by a chlorine. | 2.53 | 2 | 0 | carbazoles;
monocarboxylic acid amide;
organochlorine compound | |
sphingosine
sphing-4-enine : A sphingenine in which the C=C double bond is located at the 4-position.. sphingenine : A 2-aminooctadecene-1,3-diol having (2S,3R)-configuration.. sphingoid : Sphinganine, its homologs and stereoisomers, and the hydroxy and unsaturated derivatives of these compounds.. 2-aminooctadec-4-ene-1,3-diol : A 2-aminooctadecene-1,3-diol having its double bond at position 4. | 2.07 | 1 | 0 | sphing-4-enine | human metabolite;
mouse metabolite |
quercetin
[no description available] | 2.49 | 2 | 0 | 7-hydroxyflavonol;
pentahydroxyflavone | antibacterial agent;
antineoplastic agent;
antioxidant;
Aurora kinase inhibitor;
chelator;
EC 1.10.99.2 [ribosyldihydronicotinamide dehydrogenase (quinone)] inhibitor;
geroprotector;
phytoestrogen;
plant metabolite;
protein kinase inhibitor;
radical scavenger |
apigenin
Chamomile: Common name for several daisy-like plants (MATRICARIA; TRIPLEUROSPERMUM; ANTHEMIS; CHAMAEMELUM) native to Europe and Western Asia, now naturalized in the United States and Australia. | 2.1 | 1 | 0 | trihydroxyflavone | antineoplastic agent;
metabolite |
luteolin
[no description available] | 2.1 | 1 | 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 |
11-cis-retinal
Rhodopsin: A purplish-red, light-sensitive pigment found in RETINAL ROD CELLS of most vertebrates. It is a complex consisting of a molecule of ROD OPSIN and a molecule of 11-cis retinal (RETINALDEHYDE). Rhodopsin exhibits peak absorption wavelength at about 500 nm.. 11-cis-retinal : A retinal having 2E,4Z,6E,8E-double bond geometry. | 2.13 | 1 | 0 | retinal | chromophore;
human metabolite;
mouse metabolite |
genistein
[no description available] | 2.08 | 1 | 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 |
astaxanthine
astaxanthine: a keto form of carotene; pigment in flesh of Scottish salmon (Salmo salar) crustacoa-lobster (Homarus gammarus, flamingo feathers; structure; a carotenoid without vitamin A activity, has shown anti-oxidant and anti-inflammatory activities. astaxanthin : A carotenone that consists of beta,beta-carotene-4,4'-dione bearing two hydroxy substituents at positions 3 and 3' (the 3S,3'S diastereomer). A carotenoid pigment found mainly in animals (crustaceans, echinoderms) but also occurring in plants. It can occur free (as a red pigment), as an ester, or as a blue, brown or green chromoprotein. | 2.31 | 1 | 0 | carotenol;
carotenone | animal metabolite;
anticoagulant;
antioxidant;
food colouring;
plant metabolite |
myricetin
[no description available] | 2.1 | 1 | 0 | 7-hydroxyflavonol;
hexahydroxyflavone | antineoplastic agent;
antioxidant;
cyclooxygenase 1 inhibitor;
food component;
geroprotector;
hypoglycemic agent;
plant metabolite |
coenzyme q10
coenzyme Q10: Ubiquinone ring with a chain of 10 isoprene units; redox equilibrium with ubiqunol serving in mitochondrial inner membrane to transfer electrons; presence during reconstitution of acetylcholine receptor into phospholipid vesicles yields vesicles active in catalyzing carbamylcholine-sensitive Na+ flux; coenzyme Q10 depletion has been noted with use of statins. coenzyme Q10 : A ubiquinone having a side chain of 10 isoprenoid units. In the naturally occurring isomer, all isoprenyl double bonds are in the E- configuration. | 2.08 | 1 | 0 | ubiquinones | antioxidant;
ferroptosis inhibitor;
human metabolite |
ro 61-8048
[no description available] | 3.21 | 1 | 0 | C-nitro compound | |
menatetrenone
menaquinone-4 : A menaquinone whose side-chain contains 4 isoprene units in an all-trans-configuration. | 2.08 | 1 | 0 | menaquinone | anti-inflammatory agent;
antioxidant;
bone density conservation agent;
human metabolite;
neuroprotective agent |
cyclosporine
ramihyphin A: one of the metabolites produced by Fusarium sp. S-435; RN given refers to cpd with unknown MF | 2.17 | 1 | 0 | homodetic cyclic peptide | anti-asthmatic drug;
anticoronaviral agent;
antifungal agent;
antirheumatic drug;
carcinogenic agent;
dermatologic drug;
EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor;
geroprotector;
immunosuppressive agent;
metabolite |
sirolimus
Sirolimus: A macrolide compound obtained from Streptomyces hygroscopicus that acts by selectively blocking the transcriptional activation of cytokines thereby inhibiting cytokine production. It is bioactive only when bound to IMMUNOPHILINS. Sirolimus is a potent immunosuppressant and possesses both antifungal and antineoplastic properties.. sirolimus : A macrolide lactam isolated from Streptomyces hygroscopicus consisting of a 29-membered ring containing 4 trans double bonds, three of which are conjugated. It is an antibiotic, immunosupressive and antineoplastic agent. | 2.1 | 1 | 0 | antibiotic antifungal drug;
cyclic acetal;
cyclic ketone;
ether;
macrolide lactam;
organic heterotricyclic compound;
secondary alcohol | antibacterial drug;
anticoronaviral agent;
antineoplastic agent;
bacterial metabolite;
geroprotector;
immunosuppressive agent;
mTOR inhibitor |
fenretinide
Fenretinide: A synthetic retinoid that is used orally as a chemopreventive against prostate cancer and in women at risk of developing contralateral breast cancer. It is also effective as an antineoplastic agent.. 4-hydroxyphenyl retinamide : A retinoid obtained by formal condensation of the carboxy group of all-trans retinoic acid and the anilino group of 4-hydroxyaniline. Synthetic retinoid agonist. Antiproliferative, antioxidant and anticancer agent with a long half-life in vivo. Apoptotic effects appear to be mediated by a mechanism distinct from that of 'classical' retinoids. | 2.08 | 1 | 0 | monocarboxylic acid amide;
retinoid | antineoplastic agent;
antioxidant |
geldanamycin
[no description available] | 2.04 | 1 | 0 | 1,4-benzoquinones;
ansamycin;
carbamate ester;
organic heterobicyclic compound | antimicrobial agent;
antineoplastic agent;
antiviral agent;
cysteine protease inhibitor;
Hsp90 inhibitor |
ic 261
IC 261: a caseine kinase-1 inhibitor; structure in first source | 3.25 | 1 | 0 | | |
ter 199
[no description available] | 2.08 | 1 | 0 | | |
arachidonylcyclopropylamide
arachidonylcyclopropylamide: a potent and selective agonist of neuronal cannabinoid receptor; structure in first source | 2.08 | 1 | 0 | | |
ly 320135
LY 320135: cannabinoid receptor antagonist; structure in first source | 2.08 | 1 | 0 | benzofurans | |
pd 166285
[no description available] | 2.08 | 1 | 0 | | |
kn 62
KN 62: inhibitor of Ca/calmodulin-dependent protein kinase II | 2.08 | 1 | 0 | piperazines | |
su 6656
SU 6656: a c-Src kinase inhibitor; used to probe growth signaling; structure in first source. SU6656 : A member of the class of oxindoles that is 3-methyleneoxindole in which the hydrogeh at position 5 has been replaced by a dimethylaminosulfonyl group and in which one of the hydrogens of the methylene group has been replaced by a 4,5,6,7-tetrahydro-indol-2-yl group. It is a specific inhibitor of Src family kinase. | 2.08 | 1 | 0 | | |
semaxinib
semaxanib : An oxindole that is 3-methyleneoxindole in which one of the hydrogens of the methylene group is replaced by a 3,5-dimethylpyrrol-2-yl group. | 2.08 | 1 | 0 | olefinic compound;
oxindoles;
pyrroles | angiogenesis modulating agent;
antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
vascular endothelial growth factor receptor antagonist |
su 11248
[no description available] | 2.08 | 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] | 2.08 | 1 | 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] | 2.08 | 1 | 0 | sulfonamide | |
aluminum
Aluminum: A metallic element that has the atomic number 13, atomic symbol Al, and atomic weight 26.98. | 3.21 | 5 | 0 | boron group element atom;
elemental aluminium;
metal atom | |
geldanamycin
[no description available] | 2.52 | 2 | 0 | | |
cisplatin
[no description available] | 2.08 | 1 | 0 | diamminedichloroplatinum | antineoplastic agent;
apoptosis inducer;
cross-linking reagent;
ferroptosis inducer;
genotoxin;
mutagen;
nephrotoxin;
photosensitizing agent |
vx680
[no description available] | 2.08 | 1 | 0 | N-arylpiperazine | |
n-acetylsphingosine
N-acetylsphingosine: inhibits phospholipase D. N-acetylsphingosine : A N-acylsphingosine that has an acetamido group at position 2. | 2.07 | 1 | 0 | N-acylsphingosine | |
benzyloxycarbonylvalyl-alanyl-aspartyl fluoromethyl ketone
[no description available] | 2.02 | 1 | 0 | | |
z-val-ala-asp(ome)-fluoromethylketone
z-Val-Ala-Asp(Ome)-fluoromethylketone: confuse with Z-VAD-FMK. Z-Val-Ala-Asp(OMe)-CH2F : A tripeptide consisting of Z-Val-Ala-Asp(OMe) in which the C-terminal OH group has been replaced by a fluoromethyl group. An irreversible pan-caspase inhibitor. | 2.04 | 1 | 0 | carbamate ester;
organofluorine compound;
tripeptide | apoptosis inhibitor;
protease inhibitor |
bafilomycin a
[no description available] | 2.15 | 1 | 0 | | |
3-methyl-2-benzothiazolone hydrazone
3-methyl-2-benzothiazolone hydrazone: RN given refers to parent cpd | 2.13 | 1 | 0 | | |
apratoxin a
apratoxin A: a potent cytotoxin with a novel skeleton, has been isolated from the marine cyanobacterium Lyngbya majuscula Harvey ex Gomont; structure in first source. apratoxin A : An aprotoxin having the common aprotoxin cyclodepsipeptide skeleton where the isoleucyl residue carries an N-methyl substituent and the side-chain adjacent to the lactone is tert-butyl. | 3.13 | 1 | 0 | 1,3-thiazoles;
apratoxin | antineoplastic agent;
metabolite |
d 4476
[no description available] | 2.08 | 1 | 0 | imidazoles | |
dizocilpine maleate
Dizocilpine Maleate: A potent noncompetitive antagonist of the NMDA receptor (RECEPTORS, N-METHYL-D-ASPARTATE) used mainly as a research tool. The drug has been considered for the wide variety of neurodegenerative conditions or disorders in which NMDA receptors may play an important role. Its use has been primarily limited to animal and tissue experiments because of its psychotropic effects.. dizocilpine maleate : A maleate salt obtained by reaction of dizocilpine with one equivalent of maleic acid. | 2.47 | 2 | 0 | maleate salt;
tetracyclic antidepressant | anaesthetic;
anticonvulsant;
neuroprotective agent;
nicotinic antagonist;
NMDA receptor antagonist |
antimycin a
Antimycin A: An antibiotic substance produced by Streptomyces species. It inhibits mitochondrial respiration and may deplete cellular levels of ATP. Antimycin A1 has been used as a fungicide, insecticide, and miticide. (From Merck Index, 12th ed). antimycin A : A nine-membered bis-lactone having methyl substituents at the 2- and 6-positions, an n-hexyl substituent at the 8-position, an acyloxy substituent at the 7-position and an aroylamido substituent at the 3-position. It is produced by Streptomyces bacteria and has found commercial use as a fish poison. | 2.52 | 2 | 0 | amidobenzoic acid | |
cyc 116
4-methyl-5-(2-(4-morpholinophenylamino)pyrimidin-4-yl)thiazol-2-amine: an aurora kinase inhibitor; structure in first source | 2.08 | 1 | 0 | | |
bay 19-8004
BAY 19-8004: a PDE4 inhibitor; structure in first source | 2.08 | 1 | 0 | | |
bafilomycin a1
bafilomycin A1: from Streptomyces griseus; structure given in first source. bafilomycin A1 : The most used of the bafilomycins, a family of toxic macrolide antibiotics derived from Streptomyces griseus. | 2.11 | 1 | 0 | cyclic hemiketal;
macrolide antibiotic;
oxanes | apoptosis inducer;
autophagy inhibitor;
bacterial metabolite;
EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor;
EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor;
ferroptosis inhibitor;
fungicide;
potassium ionophore;
toxin |
axitinib
[no description available] | 2.08 | 1 | 0 | aryl sulfide;
benzamides;
indazoles;
pyridines | antineoplastic agent;
tyrosine kinase inhibitor;
vascular endothelial growth factor receptor antagonist |
pai 039
tiplaxtinin: inhibitor of plasminogen activator inhibitor-1 | 2.08 | 1 | 0 | indole-3-acetic acids | |
beta-escin
[no description available] | 2.25 | 1 | 0 | | |
gw2974
GW2974: quinazoline derivative, which is able to block the activation of both the EGFR and erbB2 | 2.08 | 1 | 0 | pyridopyrimidine | |
tubacin
tubacin: inhibits histone deacetylase 6; structure in first source | 2.11 | 1 | 0 | 1,3-oxazoles | |
ispinesib
[no description available] | 2.08 | 1 | 0 | benzamides | |
temsirolimus
[no description available] | 2.08 | 1 | 0 | macrolide lactam | |
pd 184352
2-(2-chloro-4-iodophenylamino)-N-cyclopropylmethoxy-3,4-difluorobenzamide: inhibits MAP kinase kinase; structure in first source | 2.08 | 1 | 0 | aminobenzoic acid | |
bibx 1382bs
BIBX 1382BS: an ErbB receptor kinase inhibitor; no further information available 4/2001 | 2.08 | 1 | 0 | substituted aniline | |
hdac-42
HDAC-42: structure in first source | 2.08 | 1 | 0 | amidobenzoic acid | |
staurosporine
staurosporinium : Conjugate acid of staurosporine. | 2.47 | 2 | 0 | ammonium ion derivative | |
[4-[[4-(1-benzothiophen-2-yl)-2-pyrimidinyl]amino]phenyl]-[4-(1-pyrrolidinyl)-1-piperidinyl]methanone
[no description available] | 2.08 | 1 | 0 | benzamides;
N-acylpiperidine | |
iniparib
[no description available] | 2.08 | 1 | 0 | carbonyl compound;
organohalogen compound | |
mk 0752
[no description available] | 2.08 | 1 | 0 | | |
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. | 2.08 | 1 | 0 | 1,3-thiazoles;
aromatic ether;
aryl sulfide;
monocarboxylic acid;
organofluorine compound | carcinogenic agent;
PPARbeta/delta agonist |
givinostat
[no description available] | 2.1 | 1 | 0 | carbamate ester | |
av 412
[no description available] | 2.08 | 1 | 0 | | |
ag-041r
AG-041R: structure in first source | 2.08 | 1 | 0 | | |
telatinib
[no description available] | 2.08 | 1 | 0 | | |
cp 547632
3-(4-bromo-2,6-difluorobenzyloxy)-5-(3-(4-pyrrolidin-1-ylbutyl)ureido)isothiazole-4-carboxylic acid amide: inhibits vascular endothelial growth factor receptor-2 tyrosine kinase; structure in first source | 2.08 | 1 | 0 | | |
spc-839
SPC-839: an inhibitor of activator protein 1; structure in first source | 2.08 | 1 | 0 | | |
lenvatinib
lenvatinib : A member of the class of quinolines that is the carboxamide of 4-{3-chloro-4-[(cyclopropylcarbamoyl)amino]phenoxy}-7-methoxyquinoline-6-carboxylic acid. A multi-kinase inhibitor and orphan drug used (as its mesylate salt) for the treatment of various types of thyroid cancer that do not respond to radioiodine. | 2.08 | 1 | 0 | aromatic amide;
aromatic ether;
cyclopropanes;
monocarboxylic acid amide;
monochlorobenzenes;
phenylureas;
quinolines | antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
fibroblast growth factor receptor antagonist;
orphan drug;
vascular endothelial growth factor receptor antagonist |
andarine
[no description available] | 2.08 | 1 | 0 | acetamides;
anilide | |
gw843682x
[no description available] | 2.08 | 1 | 0 | (trifluoromethyl)benzenes | |
pd 0325901
mirdametinib: has antineoplastic activity; appears to be a MEK inhibitor. PD 0325901 : A hydroxamic acid ester that is benzhydroxamic acid (N-hydroxybenzamide) in which the hydroxamic acid group has been converted to the corresponding 2,3-dihydroxypropyl ester and in which the benzene ring has been substituted at position 2 by a (2-fluoro-4-iodophenyl)amino group and at positions 3 and 4 by fluorines (the R enantiomer). | 2.08 | 1 | 0 | difluorobenzene;
hydroxamic acid ester;
monofluorobenzenes;
organoiodine compound;
propane-1,2-diols;
secondary amino compound | antineoplastic agent;
EC 2.7.12.2 (mitogen-activated protein kinase kinase) inhibitor |
midostaurin
midostaurin : An organic heterooctacyclic compound that is the N-benzoyl derivative of staurosporine. | 2.08 | 1 | 0 | benzamides;
gamma-lactam;
indolocarbazole;
organic heterooctacyclic compound | antineoplastic agent;
EC 2.7.11.13 (protein kinase C) inhibitor |
lu 28-179
Lu 28-179: sigma(2) ligand and lysosomotropic agent; structure in first source | 2.13 | 1 | 0 | | |
pd 150606
PD 150606: a calpain inhibitor; structure given in first source. (Z)-3-(4-iodophenyl)-2-mercaptoacrylic acid : An organoiodine compound that is acrylic acid in which the vinylic hydrogens at positions 2 and 3 are replaced by mercapto and 4-iodophenyl groups respectively (the Z geoisomer). | 2.08 | 1 | 0 | cinnamic acids;
organoiodine compound;
thioenol | apoptosis inhibitor;
calpain inhibitor |
ag 14361
[no description available] | 2.08 | 1 | 0 | benzimidazoles | |
sb 265610
[no description available] | 2.08 | 1 | 0 | | |
fr 148083
5Z-7-oxozeaenol : A macrolide that is the 7-oxo derivative of zeaenol (the 5Z stereoisomer). Isolated from Fungi, it exhibits cytotoxic, antibacterial and inhibitory activity against NF-kappaB. | 2.08 | 1 | 0 | aromatic ether;
macrolide;
phenols;
secondary alcohol;
secondary alpha-hydroxy ketone | antibacterial agent;
antineoplastic agent;
metabolite;
NF-kappaB inhibitor |
mocetinostat
mocetinostat: undergoing phase II clinical trials for treatment of cancer. mocetinostat : A benzamide obtained by formal condensation of the carboxy group of 4-({[4-(pyridin-3-yl)pyrimidin-2-yl]amino}methyl)benzoic acid with one of the amino groups of benzene-1,2-diamine. It is an orally active and isotype-selective HDAC inhibitor which exhibits antitumour activity (IC50 = 0.15, 0.29, 1.66 and 0.59 muM for HDAC1, HDAC2, HDAC3 and HDAC11). | 2.08 | 1 | 0 | aminopyrimidine;
benzamides;
pyridines;
secondary amino compound;
secondary carboxamide;
substituted aniline | antineoplastic agent;
apoptosis inducer;
autophagy inducer;
cardioprotective agent;
EC 3.5.1.98 (histone deacetylase) inhibitor;
hepatotoxic agent |
osi 930
OSI 930: inhibits both receptor tyrosine kinase Kit and kinase insert domain receptor; structure in first source | 2.08 | 1 | 0 | aromatic amide | |
ki 20227
[no description available] | 2.08 | 1 | 0 | | |
scio-469
SCIO-469: a small-molecule p38 mitogen-activated protein (MAP) kinase inhibitor for potential oral therapy for inflammatory disorders; in phase lib clinical trials for rheumatoid arthritis 4/2004. talmapimod : An indolecarboxamide obtained by formal condensation of the carboxy group of 6-chloro-3-[(dimethylamino)(oxo)acetyl]-1-methylindole-5-carboxylic acid with the secondary amino group of (2S,5R)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine. It is a potent inhibitor of MAPK and exhibits anti-cancer properties. | 2.08 | 1 | 0 | aromatic amide;
aromatic ketone;
chloroindole;
dicarboxylic acid diamide;
indolecarboxamide;
monofluorobenzenes;
N-acylpiperazine;
N-alkylpiperazine | antineoplastic agent;
apoptosis inducer;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor |
ssr 69071
SSR 69071: structure in first source | 2.08 | 1 | 0 | pyridopyrimidine | |
3-hydroxy-4,3',4',5'-tetramethoxychalcone
3-hydroxy-4,3',4',5'-tetramethoxychalcone: structure in first source | 2.1 | 1 | 0 | | |
pi103
PI103: pyridofuropyrimidine antineoplastic; a potent inhibitor of class I phosphatidylinositide 3-kinases (PI3K); structure in first soruce | 2.08 | 1 | 0 | aromatic amine;
morpholines;
organic heterotricyclic compound;
phenols;
tertiary amino compound | antineoplastic agent;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor;
mTOR inhibitor |
sb 210313
[no description available] | 2.08 | 1 | 0 | | |
gw 4064
[no description available] | 2.08 | 1 | 0 | stilbenoid | |
sa 4503
[no description available] | 2.08 | 1 | 0 | | |
ic 87114
IC 87114: structure in first source | 2.08 | 1 | 0 | 6-aminopurines;
biaryl;
quinazolines | EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor |
zibotentan
ZD4054: a potent endothelin receptor A antagonist that inhibits ovarian carcinoma cell proliferation | 2.08 | 1 | 0 | phenylpyridine | |
mcc-950
[no description available] | 2.31 | 1 | 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 | 2.08 | 1 | 0 | aromatic ether | |
hki 272
[no description available] | 2.08 | 1 | 0 | nitrile;
quinolines | antineoplastic agent;
tyrosine kinase inhibitor |
tofacitinib
tofacitinib : A pyrrolopyrimidine that is pyrrolo[2,3-d]pyrimidine substituted at position 4 by an N-methyl,N-(1-cyanoacetyl-4-methylpiperidin-3-yl)amino moiety. Used as its citrate salt to treat moderately to severely active rheumatoid arthritis. | 2.08 | 1 | 0 | N-acylpiperidine;
nitrile;
pyrrolopyrimidine;
tertiary amino compound | antirheumatic drug;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor |
bibr 1532
[no description available] | 2.08 | 1 | 0 | | |
n-(6-chloro-7-methoxy-9h-beta-carbolin-8-yl)-2-methylnicotinamide
[no description available] | 2.08 | 1 | 0 | | |
rucaparib
AG14447: Poly(ADP-ribose) polymerase inhibitor; structure in first source | 2.08 | 1 | 0 | azepinoindole;
caprolactams;
organofluorine compound;
secondary amino compound | antineoplastic agent;
EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor |
cediranib
[no description available] | 2.08 | 1 | 0 | aromatic ether | |
gw0742
GW 610742: structure in first source | 2.08 | 1 | 0 | monocarboxylic acid | |
3,4-dihydro-5-(4-(1-piperidinyl)butoxy)-1(2h)-isoquinolinone
[no description available] | 2.17 | 1 | 0 | | |
ps1145
PS1145: IkappaB kinase inhibitor; structure in first source | 2.08 | 1 | 0 | beta-carbolines | |
bay 41-8543
BAY 41-8543: structure in first source | 2.08 | 1 | 0 | pyrazolopyridine | |
chir 99021
Chir 99021: structure in first source. CHIR 99021 : A member of the class of aminopyrimidines that is 2-aminopyrimidine substituted at positions N2, 5 and 6 by (5-cyanopyridin-2-yl)ethyl, 4-methylimidazol-2-yl and 2,4-dichlorophenyl groups respectively. | 2.08 | 1 | 0 | aminopyridine;
aminopyrimidine;
cyanopyridine;
diamine;
dichlorobenzene;
imidazoles;
secondary amino compound | EC 2.7.11.26 (tau-protein kinase) inhibitor |
sb 525334
6-(2-tert-butyl-5-(6-methylpyridin-2-yl)-1H-imidazol-4-yl)quinoxaline: a TGF-betaR kinase inhibitor | 2.08 | 1 | 0 | quinoxaline derivative | |
680c91
680C91 : A fluoroindole that is 6-fluoroindole in which the hydrogen at position 3 has been replaced by a 2-(pyridin-3-yl)vinyl group (trans configuration). It is a selective inhibitor of tryptophan 2,3-dioxygenase (TDO), which directs the conversion of trypophan to kynurenin. | 3.21 | 1 | 0 | fluoroindole;
olefinic compound;
pyridines | EC 1.13.11.11 (tryptophan 2,3-dioxygenase) inhibitor |
way-362450
[no description available] | 2.08 | 1 | 0 | indoles | |
masitinib
[no description available] | 2.08 | 1 | 0 | 1,3-thiazoles;
benzamides;
N-alkylpiperazine;
pyridines | antineoplastic agent;
antirheumatic drug;
tyrosine kinase inhibitor |
bx795
BX795: structure in first source | 2.08 | 1 | 0 | ureas | |
pazopanib
pazopanib: a protein kinase inhibitor. pazopanib : A pyrimidine that is 5-(pyrimidin-2-yl}amino-2-methylbenzenesulfonamide substituted at position 4 by a (2,3-dimethylindazol-6-yl)(methyl)amino group. Used as its hydrochloride salt for treatment of kidney cancer. | 3.64 | 2 | 0 | aminopyrimidine;
indazoles;
sulfonamide | angiogenesis modulating agent;
antineoplastic agent;
tyrosine kinase inhibitor;
vascular endothelial growth factor receptor antagonist |
sepantronium
sepantronium: a survivin suppressant with antineoplastic activity. sepantronium : An organic cation that is 1-(2-methoxyethyl)-2-methyl-1H-naphtho[2,3-d]imidazole-4,9-dione in which the nitrogen at position 3 of the napthoimidazole moiety has been alkylated by a pyrazin-2-ylmethyl group. | 2.08 | 1 | 0 | organic cation | |
azd 6244
AZD 6244: a MEK inhibitor | 2.08 | 1 | 0 | benzimidazoles;
bromobenzenes;
hydroxamic acid ester;
monochlorobenzenes;
organofluorine compound;
secondary amino compound | anticoronaviral agent;
antineoplastic agent;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor |
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 | 2.08 | 1 | 0 | | |
N-(3-cyanophenyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-4-carboxamide
N-(3-cyanophenyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-4-carboxamide : A member of the class of biphenyls that is the amide obtained by formal condensation of the carboxy group of 2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)[1,1'-biphenyl]-4-carboxylic acid with the amino group of 3-cyanoaniline. | 2.08 | 1 | 0 | 1,3,4-oxadiazoles;
benzamides;
biphenyls;
nitrile | EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor |
ar c155858
AR C155858: an MCT1 inhibitor; structure in first source | 2.08 | 1 | 0 | | |
aee 788
AEE 788: structure in first source | 2.08 | 1 | 0 | 6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine | angiogenesis inhibitor;
antineoplastic agent;
apoptosis inducer;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
epidermal growth factor receptor antagonist;
trypanocidal drug |
saracatinib
[no description available] | 2.08 | 1 | 0 | aromatic ether;
benzodioxoles;
diether;
N-methylpiperazine;
organochlorine compound;
oxanes;
quinazolines;
secondary amino compound | anticoronaviral agent;
antineoplastic agent;
apoptosis inducer;
autophagy inducer;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor;
radiosensitizing agent |
sd-208
[no description available] | 2.08 | 1 | 0 | | |
vx 702
VX 702: a p38 MAP kinase inhibitor | 2.08 | 1 | 0 | phenylpyridine | |
volasertib
BI 6727: a polo-like kinase inhibitor with broad antitumor activity; structure in first source | 3.61 | 2 | 0 | | |
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. | 2.08 | 1 | 0 | aromatic ether;
piperazines;
tetralins | anticoronaviral agent;
antineoplastic agent;
apoptosis inducer;
sigma-2 receptor agonist |
azd 7762
[no description available] | 2.08 | 1 | 0 | aromatic amide;
thiophenes | |
krp-203
[no description available] | 2.08 | 1 | 0 | | |
mk 0354
[no description available] | 2.08 | 1 | 0 | | |
regorafenib
[no description available] | 2.08 | 1 | 0 | (trifluoromethyl)benzenes;
aromatic ether;
monochlorobenzenes;
monofluorobenzenes;
phenylureas;
pyridinecarboxamide | antineoplastic agent;
hepatotoxic agent;
tyrosine kinase inhibitor |
acetic acid 2-[4-methyl-8-(4-morpholinylsulfonyl)-1,3-dioxo-2-pyrrolo[3,4-c]quinolinyl]ethyl ester
[no description available] | 2.08 | 1 | 0 | pyrroloquinoline | |
6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)-4-pyrimidinyl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
[no description available] | 2.08 | 1 | 0 | methoxybenzenes;
substituted aniline | |
erastin
erastin: an antineoplastic agent; structure in first source. erastin : A member of the class of quinazolines that is quinazolin-4(3H)-one in which the hydrogens at positions 2 and 3 are replaced by 1-{4-[(4-chlorophenoxy)acetyl]piperazin-1-yl}ethyl and 2-ethoxyphenyl groups, respectively. It is an inhibitor of voltage-dependent anion-selective channels (VDAC2 and VDAC3) and a potent ferroptosis inducer. | 3.59 | 2 | 0 | aromatic ether;
diether;
monochlorobenzenes;
N-acylpiperazine;
N-alkylpiperazine;
quinazolines;
tertiary carboxamide | antineoplastic agent;
ferroptosis inducer;
voltage-dependent anion channel inhibitor |
brivanib
[no description available] | 2.08 | 1 | 0 | aromatic ether;
diether;
fluoroindole;
pyrrolotriazine;
secondary alcohol | angiogenesis inhibitor;
antineoplastic agent;
apoptosis inducer;
drug metabolite;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
fibroblast growth factor receptor antagonist |
icg 001
[no description available] | 2.08 | 1 | 0 | peptide | |
mp470
[no description available] | 2.08 | 1 | 0 | N-arylpiperazine | |
pirarubicin
[no description available] | 2.17 | 1 | 0 | anthracycline | |
nu 7441
8-dibenzothiophen-4-yl-2-morpholin-4-yl-chromen-4-one: structure in first source | 3.61 | 2 | 0 | dibenzothiophenes | |
at 7519
4-(2,6-dichlorobenzamido)-N-(piperidin-4-yl)-pyrazole-3-carboxamide : A member of the class of pryrazoles that is 4-amino-1H-pyrazole-3-carboxylic acid in which the primary amino group has been acylated by a 2,6-dichlorobenzoyl group and in which the carboxylic acid has been converted into a carboxamide by formal condensation with the primary amino group of 4-aminopiperidine. | 2.08 | 1 | 0 | dichlorobenzene;
piperidines;
pyrazoles;
secondary carboxamide | antineoplastic agent;
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor |
bi 2536
[no description available] | 3.61 | 2 | 0 | | |
4-[4-(2-fluorophenyl)phenyl]-N-(4-hydroxyphenyl)butanamide
[no description available] | 3.25 | 1 | 0 | biphenyls | |
danusertib
[no description available] | 2.08 | 1 | 0 | piperazines | |
N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzamide
[no description available] | 2.08 | 1 | 0 | benzamides | |
N-[5-[[5-[(4-acetyl-1-piperazinyl)-oxomethyl]-4-methoxy-2-methylphenyl]thio]-2-thiazolyl]-4-[(3,3-dimethylbutan-2-ylamino)methyl]benzamide
[no description available] | 2.08 | 1 | 0 | benzamides | |
abt 869
[no description available] | 2.08 | 1 | 0 | aromatic amine;
indazoles;
phenylureas | angiogenesis inhibitor;
antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor |
arq 197
[no description available] | 3.25 | 1 | 0 | indoles | |
dorsomorphin
dorsomorphin: an AMPK inhibitor. dorsomorphin : A pyrazolopyrimidine that is pyrazolo[1,5-a]pyrimidine which is substituted at positions 3 and 6 by pyridin-4-yl and p-[2-(piperidin-1-yl)ethoxy]phenyl groups, respectively. It is a potent, selective, reversible, and ATP-competitive inhibitor of AMPK (AMP-activated protein kinase, EC 2.7.11.31) and a selective inhibitor of bone morphogenetic protein (BMP) signaling. | 2.08 | 1 | 0 | aromatic ether;
piperidines;
pyrazolopyrimidine;
pyridines | bone morphogenetic protein receptor antagonist;
EC 2.7.11.31 {[hydroxymethylglutaryl-CoA reductase (NADPH)] kinase} inhibitor |
ac 261066
[no description available] | 2.08 | 1 | 0 | | |
carfilzomib
[no description available] | 2.08 | 1 | 0 | epoxide;
morpholines;
tetrapeptide | antineoplastic agent;
proteasome inhibitor |
gw9508
GW9508: structure in first source | 2.08 | 1 | 0 | aromatic amine | |
N-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)-4-pyrimidinyl]amino]methyl]phenyl]methanesulfonamide
[no description available] | 3.25 | 1 | 0 | sulfonamide | |
jnj 26854165
[no description available] | 2.08 | 1 | 0 | | |
pf 573228
6-(4-(3-(methylsulfonyl)benzylamino)-5-(trifluoromethyl)pyrimidin-2-ylamino)-3,4-dihydroquinolin-2(1H)-one: structure in first source | 2.08 | 1 | 0 | quinolines | |
gw 2580
5-(3-methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine: a cFMS kinase inhibitor; structure in first source | 2.08 | 1 | 0 | | |
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. | 2.08 | 1 | 0 | aromatic amine;
organofluorine compound;
purines;
quinazolines;
secondary amino compound | antineoplastic agent;
apoptosis inducer;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor |
crizotinib
Crizotinib: A piperidine and aminopyridine derivative that acts as an inhibitor of RECEPTOR PROTEIN-TYROSINE KINASES, including ANAPLASTIC LYMPHOMA KINASE (ALK) and HEPATOCYTE GROWTH FACTOR RECEPTOR (HGFR; c-Met). It is used in the treatment of NON-SMALL CELL LUNG CANCER.. crizotinib : A 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine that has R configuration at the chiral centre. The active enantiomer, it acts as a kinase inhibitor and is used for the treatment of patients with locally advanced or metastatic non-small cell lung cancer (NSCLC) | 4.44 | 3 | 0 | 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine | antineoplastic agent;
biomarker;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor |
5-(5,6-dimethoxy-1-benzimidazolyl)-3-[(2-methylsulfonylphenyl)methoxy]-2-thiophenecarbonitrile
[no description available] | 2.08 | 1 | 0 | benzimidazoles | |
4-[2-(2-chloro-4-fluoroanilino)-5-methyl-4-pyrimidinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
Vx-11e: ERK1-2 inhibitor | 2.08 | 1 | 0 | aromatic amide;
heteroarene | |
osi 906
[no description available] | 2.08 | 1 | 0 | cyclobutanes;
quinolines | |
ly2109761
[no description available] | 2.08 | 1 | 0 | | |
chir-265
[no description available] | 2.08 | 1 | 0 | aromatic ether | |
motesanib
[no description available] | 2.08 | 1 | 0 | pyridinecarboxamide | |
az-628
AZ-628: a multikinase inhibitor; structure in first source | 2.08 | 1 | 0 | benzamides | |
4-(3-cyclohexyl-5-(4-fluoro-phenyl)-3h-imidazol-4-yl)pyrimidin-2-ylamine
PF-670462 free base : A member of the class of imidazoles that is 1H-imidazole which is substituted at positions 1, 4, and 5 by cyclohexyl, p-fluorophenyl, and 2-aminopyrimidin-4-yl groups, respectively. It is a selective inhibitor of the delta- and epsilon-isoforms of casein kinase 1 (CK1delta and CK1epsilon). | 3.25 | 1 | 0 | aminopyrimidine;
imidazoles;
monofluorobenzenes | EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor |
trametinib
[no description available] | 2.08 | 1 | 0 | acetamides;
aromatic amine;
cyclopropanes;
organofluorine compound;
organoiodine compound;
pyridopyrimidine;
ring assembly | anticoronaviral agent;
antineoplastic agent;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor;
geroprotector |
pf-562,271
[no description available] | 2.08 | 1 | 0 | indoles | |
veliparib
[no description available] | 2.08 | 1 | 0 | benzimidazoles | EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor |
ku-0060648
[no description available] | 2.08 | 1 | 0 | dibenzothiophenes | |
dactolisib
dactolisib: antineoplastic agent that inhibits both phosphatidylinositol 3-kinase and mTOR. dactolisib : An imidazoquinoline that is 3-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinoline substituted at position 1 by a 4-(1-cyanoisopropyl)phenyl group and at position 8 by a quinolin-3-yl group. A dual PI3K/mTOR inhibitor used in cancer treatment. | 2.08 | 1 | 0 | imidazoquinoline;
nitrile;
quinolines;
ring assembly;
ureas | antineoplastic agent;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor;
mTOR inhibitor |
palomid 529
[no description available] | 2.08 | 1 | 0 | | |
24-hydroxycholesterol
24-hydroxycholesterol : An oxysterol that is cholesterol which is substituted by a hydroxy group at position 24. | 2.06 | 1 | 0 | 24-hydroxy steroid;
3beta-hydroxy-Delta(5)-steroid;
oxysterol | |
tosedostat
[no description available] | 2.08 | 1 | 0 | carboxylic ester;
hydroxamic acid;
secondary carboxamide | |
nad
NAD(1-) : An anionic form of nicotinamide adenine dinucleotide arising from deprotonation of the two OH groups of the diphosphate moiety. | 2.31 | 1 | 0 | organophosphate oxoanion | cofactor;
human metabolite;
hydrogen acceptor;
Saccharomyces cerevisiae metabolite |
mdv 3100
[no description available] | 2.08 | 1 | 0 | (trifluoromethyl)benzenes;
benzamides;
imidazolidinone;
monofluorobenzenes;
nitrile;
thiocarbonyl compound | androgen antagonist;
antineoplastic agent |
ku 60019
[no description available] | 2.08 | 1 | 0 | | |
gsk 461364
GSK 461364: an antineoplastic agent that inhibits polo-like kinase 1 | 2.08 | 1 | 0 | (trifluoromethyl)benzenes | |
n-(3,4-difluoro-2-(2-fluoro-4-iodophenylamino)-6-methoxyphenyl)-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide
N-(3,4-difluoro-2-(2-fluoro-4-iodophenylamino)-6-methoxyphenyl)-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide: a MEK inhibitor; structure in first source | 2.08 | 1 | 0 | | |
nvp-tae684
[no description available] | 2.08 | 1 | 0 | piperidines | |
cytochrome c-t
Cytochromes c: Cytochromes of the c type that are found in eukaryotic MITOCHONDRIA. They serve as redox intermediates that accept electrons from MITOCHONDRIAL ELECTRON TRANSPORT COMPLEX III and transfer them to MITOCHONDRIAL ELECTRON TRANSPORT COMPLEX IV. | 2.78 | 3 | 0 | | |
4-methyl-3-(2-(2-morpholinoethylamino)quinazolin-6-yl)-n-(3-(trifluoromethyl)phenyl)benzamide
4-methyl-3-(2-(2-morpholinoethylamino)quinazolin-6-yl)-N-(3-(trifluoromethyl)phenyl)benzamide: structure in first source | 2.08 | 1 | 0 | | |
gsk 269962a
[no description available] | 2.08 | 1 | 0 | | |
ceruletide
Ceruletide: A specific decapeptide obtained from the skin of Hila caerulea, an Australian amphibian. Caerulein is similar in action and composition to CHOLECYSTOKININ. It stimulates gastric, biliary, and pancreatic secretion; and certain smooth muscle. It is used in paralytic ileus and as diagnostic aid in pancreatic malfunction.. ceruletide : A decapeptide comprising 5-oxoprolyl, glutamyl, aspartyl, O-sulfotyrosyl, threonyl, glycyl, tryptopyl, methionyl, aspartyl and phenylalaninamide residues in sequence. Found in the skins of certain Australian amphibians, it is an analogue of the gastrointestinal peptide hormone cholecystokinin and stimulates gastric, biliary, and pancreatic secretion. It is used in cases of paralysis of the intestine (paralytic ileus) and as a diagnostic aid in pancreatic malfunction. | 2.58 | 2 | 0 | oligopeptide | diagnostic agent;
gastrointestinal drug |
humanin
humanin: suppresses neuronal cell death induced by the Swedish mutant of amyloid precursor protein; suppresses neuronal cell death induced by three different types of FAD genes and amyloid beta; amino acid sequence in first source | 2.05 | 1 | 0 | | |
oligonucleotides
[no description available] | 2.11 | 1 | 0 | | |
phosphatidylcholines
Phosphatidylcholines: Derivatives of PHOSPHATIDIC ACIDS in which the phosphoric acid is bound in ester linkage to a CHOLINE moiety. | 2.1 | 1 | 0 | 1,2-diacyl-sn-glycero-3-phosphocholine | |
a-83-01
A-83-01: an ALK-5 inhibitor; structure in first source | 2.08 | 1 | 0 | | |
3-[(1-methyl-3-indolyl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one
[no description available] | 2.08 | 1 | 0 | indoles | |
vx-770
ivacaftor: a CFTR potentiator; structure in first source. ivacaftor : An aromatic amide obtained by formal condensation of the carboxy group of 4-oxo-1,4-dihydroquinoline-3-carboxylic acid with the amino group of 5-amino-2,4-di-tert-butylphenol. Used for the treatment of cystic fibrosis. | 2.08 | 1 | 0 | aromatic amide;
monocarboxylic acid amide;
phenols;
quinolone | CFTR potentiator;
orphan drug |
buparlisib
NVP-BKM120: a pan class I PI3 kinase inhibitor with antineoplastic activity; structure in first source | 2.08 | 1 | 0 | aminopyridine;
aminopyrimidine;
morpholines;
organofluorine compound | antineoplastic agent;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor |
azd 1480
[no description available] | 2.08 | 1 | 0 | | |
tg101209
[no description available] | 3.25 | 1 | 0 | N-alkylpiperazine;
N-arylpiperazine;
pyrimidines;
secondary amino compound;
sulfonamide | antineoplastic agent;
apoptosis inducer;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor |
fedratinib
fedratinib: a selective small-molecule inhibitor of JAK2 | 3.61 | 2 | 0 | sulfonamide | |
gsk690693
[no description available] | 2.08 | 1 | 0 | 1,2,5-oxadiazole;
acetylenic compound;
aromatic amine;
aromatic ether;
imidazopyridine;
piperidines;
primary amino compound;
tertiary alcohol | antineoplastic agent;
EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor |
cnf 2024
[no description available] | 2.08 | 1 | 0 | 2-aminopurines;
aromatic ether;
organochlorine compound;
pyridines | antineoplastic agent;
Hsp90 inhibitor |
ku 0063794
Ku 0063794: an mTOR inhibitor; structure in first source | 2.08 | 1 | 0 | benzyl alcohols;
monomethoxybenzene;
morpholines;
pyridopyrimidine;
tertiary amino compound | antineoplastic agent;
mTOR inhibitor |
azd 7545
AZD 7545: an anilide tertiary carbinol; a pyruvate dehydrogenase kinase 2 inhibitor. AZD7545 : A sulfone that is benzene substituted by [4-(dimethylcarbamoyl)phenyl]sulfonyl, chloro and [(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino groups at positions 1, 3 and 4, respectively. It is a potent and non-ATP-competitive inhibitor of pyruvate dehydrogenase kinase 2 (PDHK2) with IC50 of 6.4 nM and exhibits glucose-lowering activity. Also inhibits PDHK1 at higher levels (IC50 = 36.8 nM). | 2.08 | 1 | 0 | benzamides;
monochlorobenzenes;
organofluorine compound;
secondary carboxamide;
sulfone;
tertiary alcohol;
tertiary carboxamide | EC 2.7.11.2 - [pyruvate dehydrogenase (acetyl-transferring)] kinase inhibitor;
hypoglycemic agent |
nutlin-3b
[no description available] | 2.08 | 1 | 0 | Nutlin;
piperazinone | anticoronaviral agent |
hoe 33342
bisbenzimide ethoxide trihydrochloride: benzimidazole fluorescent dye | 2.07 | 1 | 0 | | |
pf 04217903
[no description available] | 2.08 | 1 | 0 | quinolines | |
gdc 0941
pictrelisib : A sulfonamide composed of indazole, morpholine, and methylsulfonyl-substituted piperazine rings bound to a thienopyrimidine ring. | 2.08 | 1 | 0 | indazoles;
morpholines;
piperazines;
sulfonamide;
thienopyrimidine | EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor |
sm 164
SM 164: a bivalent Smac mimetic with antineoplastic activity; structure in first source | 2.54 | 2 | 0 | benzenes;
organic heterobicyclic compound;
secondary carboxamide;
triazoles | antineoplastic agent;
apoptosis inducer;
radiosensitizing agent |
calpain
Calpain: Cysteine proteinase found in many tissues. Hydrolyzes a variety of endogenous proteins including NEUROPEPTIDES; CYTOSKELETAL PROTEINS; proteins from SMOOTH MUSCLE; CARDIAC MUSCLE; liver; platelets; and erythrocytes. Two subclasses having high and low calcium sensitivity are known. Removes Z-discs and M-lines from myofibrils. Activates phosphorylase kinase and cyclic nucleotide-independent protein kinase. This enzyme was formerly listed as EC 3.4.22.4. | 3.19 | 5 | 0 | | |
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. | 2.08 | 1 | 0 | aromatic ether;
benzamides;
organobromine compound;
organofluorine compound;
pyridone | anti-inflammatory agent;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor |
pha 408
PHA 408: an IKK-2 antagonist; structure in first source | 2.08 | 1 | 0 | | |
gsk 1016790a
GSK1016790A : A tertiary carboxamide that is piperazine in which one of the amino groups has undergone condensation with the carboxy group of N-[(2,4-dichlorophenyl)sulfonyl]-L-serine, while the other has undergone condensation with the carboxy group of N-(1-benzothiophen-2-ylcarbonyl)-L-leucine. It is a cell-permeable, potent and selective agonist of the TRPV4 (transient receptor potential vanilloid 4) channel. | 2.08 | 1 | 0 | 1-benzothiophenes;
aromatic primary alcohol;
dichlorobenzene;
N-acylpiperazine;
sulfonamide;
tertiary carboxamide | TRPV4 agonist |
olaparib
[no description available] | 2.08 | 1 | 0 | cyclopropanes;
monofluorobenzenes;
N-acylpiperazine;
phthalazines | antineoplastic agent;
apoptosis inducer;
EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor |
srt1720
[no description available] | 2.08 | 1 | 0 | | |
plx 4720
PLX 4720: a B-Raf(V600E) kinase inhibitor; structure in first source | 2.08 | 1 | 0 | aromatic ketone;
difluorobenzene;
organochlorine compound;
pyrrolopyridine;
sulfonamide | antineoplastic agent;
B-Raf inhibitor |
lcl161
[no description available] | 2.15 | 1 | 0 | 1,3-thiazoles;
aromatic ketone;
L-alanine derivative;
monofluorobenzenes;
N-acylpyrrolidine | antineoplastic agent;
apoptosis inducer |
cx 4945
[no description available] | 2.08 | 1 | 0 | | |
cudc 101
7-(4-(3-ethynylphenylamino)-7-methoxyquinazolin-6-yloxy)-N-hydroxyheptanamide: a histone deacetylase inhibitor; structure in first source | 2.08 | 1 | 0 | | |
mln 8237
MLN 8237: an aurora kinase A inhibitor | 2.08 | 1 | 0 | benzazepine | |
lde225
sonidegib: specific Smoothened/Smo antagonist. sonidegib : A member of the classo of biphenyls that is the amide obtained by formal condensation of the carboxy group of 2-methyl-4'-(trifluoromethoxy)[1,1'-biphenyl]-3-carboxylic acid with the amino group of 6-(2,6-dimethylmorpholin-4-yl)pyridin-3-amine. Used (as its phosphate salt) for treatment of locally advanced basal cell carcinoma. | 2.08 | 1 | 0 | aminopyridine;
aromatic ether;
benzamides;
biphenyls;
morpholines;
organofluorine compound;
tertiary amino compound | antineoplastic agent;
Hedgehog signaling pathway inhibitor;
SMO receptor antagonist |
gdc 0449
HhAntag691: inhibits the hedgehog pathway and ABC transporters; has antineoplastic activity | 2.08 | 1 | 0 | benzamides;
monochlorobenzenes;
pyridines;
sulfone | antineoplastic agent;
Hedgehog signaling pathway inhibitor;
SMO receptor antagonist;
teratogenic agent |
sgx 523
[no description available] | 2.08 | 1 | 0 | aryl sulfide;
biaryl;
pyrazoles;
quinolines;
triazolopyridazine | c-Met tyrosine kinase inhibitor;
nephrotoxic agent |
bms 777607
N-(4-(2-amino-3-chloropyridin-4-yloxy)-3-fluorophenyl)-4-ethoxy-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide: a Met kinase inhibitor; structure in first source | 2.08 | 1 | 0 | aromatic amide | |
sgi 1776
SGI 1776: a Pim kinase inhibitor; structure in first source | 2.08 | 1 | 0 | imidazoles | |
pci 32765
ibrutinib: a Btk protein inhibitor. ibrutinib : A member of the class of acrylamides that is (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine in which the piperidine nitrogen is replaced by an acryloyl group. A selective and covalent inhibitor of the enzyme Bruton's tyrosine kinase, it is used for treatment of B-cell malignancies. | 3.61 | 2 | 0 | acrylamides;
aromatic amine;
aromatic ether;
N-acylpiperidine;
pyrazolopyrimidine;
tertiary carboxamide | antineoplastic agent;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor |
ponatinib
[no description available] | 3.64 | 2 | 0 | (trifluoromethyl)benzenes;
acetylenic compound;
benzamides;
imidazopyridazine;
N-methylpiperazine | antineoplastic agent;
tyrosine kinase inhibitor |
amg 900
N-(4-((3-(2-amino-4-pyrimidinyl)-2-pyridinyl)oxy)phenyl)-4-(4-methyl-2-thienyl)-1-phthalazinamine: a pan-aurora kinase inhibitor; structure in first source | 2.08 | 1 | 0 | | |
mk-1775
adavosertib: a Wee1 kinase inhibitor; structure in first source | 2.08 | 1 | 0 | piperazines | |
bag956
BAG956: an imidazo[4,5-c]quinoline; dual PI3K/PDK-1 inhibitor, used in antileukemic therapies | 2.08 | 1 | 0 | | |
quizartinib
[no description available] | 2.08 | 1 | 0 | benzoimidazothiazole;
isoxazoles;
morpholines;
phenylureas | antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
necroptosis inhibitor |
N-[4-[3-[[[7-(hydroxyamino)-7-oxoheptyl]amino]-oxomethyl]-5-isoxazolyl]phenyl]carbamic acid tert-butyl ester
CAY10603: a HDAC6 inhibitor | 2.08 | 1 | 0 | carbamate ester | |
tak 733
[no description available] | 2.08 | 1 | 0 | | |
mk 2206
MK 2206: a protein kinase inhibitor and antineoplastic agent | 2.08 | 1 | 0 | organic heterotricyclic compound | EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor |
navitoclax
[no description available] | 2.08 | 1 | 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 |
sns 314
SNS 314: an aurora kinase inhibitor; structure in first source | 2.08 | 1 | 0 | ureas | |
jzl 184
JZL 184: inhibits monoacylglycerol lipase; structure in first source | 2.08 | 1 | 0 | benzodioxoles | |
n-(cyanomethyl)-4-(2-((4-(4-morpholinyl)phenyl)amino)-4-pyrimidinyl)benzamide
N-(cyanomethyl)-4-(2-((4-(4-morpholinyl)phenyl)amino)-4-pyrimidinyl)benzamide: a Janus kinase 1 and Janus kinase 2 inhibitor; structure in first source. momelotinib : A benzamide obtained by formal condensation of the carboxy group of 4-{2-[4-(morpholin-4-yl)anilino]pyrimidin-4-yl}benzoic acid with the primary amino group of aminoacetonitrile. It is an ATP-competitive JAK1/JAK2 inhibitor with IC50 of 11 nM and 18 nM, respectively. Used for the treatment of patients with intermediate- or high-risk myelofibrosis. | 2.08 | 1 | 0 | aminopyrimidine;
benzamides;
morpholines;
nitrile;
secondary amino compound;
tertiary amino compound | anti-anaemic agent;
antineoplastic agent;
apoptosis inducer;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor |
cardiovascular agents
Cardiovascular Agents: Agents that affect the rate or intensity of cardiac contraction, blood vessel diameter, or blood volume. | 2.15 | 1 | 0 | | |
dcc-2036
rebastinib: an inhibitor of Tie2 tyrosine kinase receptor and antineoplastic agent | 2.08 | 1 | 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. | 2.08 | 1 | 0 | aromatic ether;
dicarboxylic acid diamide;
organofluorine compound;
quinolines | antineoplastic agent;
tyrosine kinase inhibitor |
N-(2,6-difluorophenyl)-5-[3-[2-[5-ethyl-2-methoxy-4-[4-(4-methylsulfonyl-1-piperazinyl)-1-piperidinyl]anilino]-4-pyrimidinyl]-2-imidazo[1,2-a]pyridinyl]-2-methoxybenzamide
[no description available] | 2.08 | 1 | 0 | benzamides | |
incb-018424
[no description available] | 2.54 | 2 | 0 | nitrile;
pyrazoles;
pyrrolopyrimidine | antineoplastic agent;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor |
bix 01294
[no description available] | 2.08 | 1 | 0 | piperidines | |
pf 3845
PF 3845: inhibits fatty acid amide hydrolase | 2.08 | 1 | 0 | piperidines | |
gsk 2126458
omipalisib: inhibitor of mTOR protein. omipalisib : A member of the class of quinolines that is quinoline which is substituted by pyridazin-4-yl and 5-[(2,4-difluorobenzene-1-sulfonyl)amino]-6-methoxypyridin-3-yl groups at positions 4 and 6, respectively. It is a highly potent inhibitor of PI3K and mTOR developed by GlaxoSmithKline and was previously in human phase 1 clinical trials for the treatment of idiopathic pulmonary fibrosis and solid tumors. | 2.08 | 1 | 0 | aromatic ether;
difluorobenzene;
pyridazines;
pyridines;
quinolines;
sulfonamide | anticoronaviral agent;
antineoplastic agent;
autophagy inducer;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor;
mTOR inhibitor;
radiosensitizing agent |
ixazomib
ixazomib: a proteasome inhibitor with antineoplastic activity; MLN2238 is the biologically active form of MLN9708; structure in first source. ixazomib : A glycine derivative that is the amide obtained by formal condensation of the carboxy group of N-(2,5-dichlorobenzoyl)glycine with the amino group of [(1R)-1-amino-3-methylbutyl]boronic acid. The active metabolite of ixazomib citrate, it is used in combination therapy for treatment of multiple myeloma. | 2.08 | 1 | 0 | benzamides;
boronic acids;
dichlorobenzene;
glycine derivative | antineoplastic agent;
apoptosis inducer;
drug metabolite;
orphan drug;
proteasome inhibitor |
ldn 193189
LDN 193189: inhibits bone morphogenetic protein signaling | 2.08 | 1 | 0 | pyrimidines | |
ver 155008
VER 155008: structure in first source | 2.11 | 1 | 0 | purine nucleoside | |
plx4032
[no description available] | 3.61 | 2 | 0 | aromatic ketone;
difluorobenzene;
monochlorobenzenes;
pyrrolopyridine;
sulfonamide | antineoplastic agent;
B-Raf inhibitor |
(2S)-2-[[2-(2,3-dihydro-1H-inden-5-yloxy)-9-[(4-phenylphenyl)methyl]-6-purinyl]amino]-3-phenyl-1-propanol
[no description available] | 2.08 | 1 | 0 | biphenyls | |
gsk 1363089
GSK 1363089: a multikinase inhibitor that acts on Met, RON, Axl, and VEGFR; structure in first source | 2.08 | 1 | 0 | aromatic ether | |
kin-193
[no description available] | 2.08 | 1 | 0 | pyridopyrimidine | |
bay 869766
[no description available] | 2.08 | 1 | 0 | | |
4-[6-[4-(methoxycarbonylamino)phenyl]-4-(4-morpholinyl)-1-pyrazolo[3,4-d]pyrimidinyl]-1-piperidinecarboxylic acid methyl ester
WYE-354: an mTOR inhibitor; structure in first source | 2.08 | 1 | 0 | carbamate ester | |
piperidines
Piperidines: A family of hexahydropyridines. | 2.08 | 1 | 0 | | |
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 | 2.08 | 1 | 0 | organic heterobicyclic compound;
organonitrogen heterocyclic compound;
organosulfur heterocyclic compound | |
interleukin-8
Interleukin-8: A member of the CXC chemokine family that plays a role in the regulation of the acute inflammatory response. It is secreted by variety of cell types and induces CHEMOTAXIS of NEUTROPHILS and other inflammatory cells. | 2.55 | 2 | 0 | | |
dabrafenib
[no description available] | 3.69 | 2 | 0 | 1,3-thiazoles;
aminopyrimidine;
organofluorine compound;
sulfonamide | anticoronaviral agent;
antineoplastic agent;
B-Raf inhibitor |
3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]sulfonyl]aniline
[no description available] | 2.08 | 1 | 0 | benzenes;
sulfonamide | |
cp 466722
[no description available] | 2.08 | 1 | 0 | quinazolines | |
jp4-039
[no description available] | 2.17 | 1 | 0 | | |
CAY10626
[no description available] | 2.08 | 1 | 0 | ureas | |
thiopental sodium
[no description available] | 2.08 | 1 | 0 | organochlorine compound;
piperazines;
pyrimidines | antineoplastic agent;
tyrosine kinase inhibitor |
pf 3644022
[no description available] | 3.25 | 1 | 0 | | |
gx 15-070
obatoclax: a pan-Bcl-2 inhibitor potentially useful in treating mantle cell lymphoma | 2.08 | 1 | 0 | | |
ophiopogonin d
ophiopogonin D: RN given refers to (1beta,3beta,25R)-isomer; structure given in first source | 2.25 | 1 | 0 | steroid saponin | |
pha 793887
[no description available] | 2.08 | 1 | 0 | piperidinecarboxamide | |
nvp-bsk805
[no description available] | 2.08 | 1 | 0 | | |
xmd 8-92
XMD8-92 : A dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one carrying at C-2 on the pyrimidine ring a [2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]amino substituent. It is an inhibitor of the BMK1 kinase pathway. | 2.08 | 1 | 0 | pyrimidobenzodiazepine | protein kinase inhibitor |
jq1 compound
[no description available] | 2.08 | 1 | 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 |
jnj38877605
[no description available] | 2.08 | 1 | 0 | quinolines | |
N-[3-(1,3-benzothiazol-2-yl)-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl]acetamide
[no description available] | 2.08 | 1 | 0 | benzothiazoles | |
dinaciclib
[no description available] | 3.25 | 1 | 0 | pyrazolopyrimidine | |
birinapant
birinapant: a Smac mimetic with antineoplastic activity | 2.25 | 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. | 2.08 | 1 | 0 | N-acylpiperazine;
N-arylpiperazine;
organofluorine compound;
pyridoquinoline;
quinolines | antineoplastic agent;
mTOR inhibitor |
ly2940680
[no description available] | 2.08 | 1 | 0 | | |
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea
[no description available] | 2.08 | 1 | 0 | ureas | |
ro 4929097
[no description available] | 2.08 | 1 | 0 | dibenzoazepine;
dicarboxylic acid diamide;
lactam;
organofluorine compound | EC 3.4.23.46 (memapsin 2) inhibitor |
LSM-6732
[no description available] | 3.25 | 1 | 0 | organonitrogen heterocyclic compound;
organosulfur heterocyclic compound;
tert-butyl ester | |
gsk4112
GSK4112: a Rev-erbalpha agonist; structure in first source | 2.08 | 1 | 0 | | |
spautin-1
[no description available] | 2.25 | 1 | 0 | | |
torin 2
torin 2 : A member of the class of pyridoquinolines that is benzo[h][1,6]naphthyridin-2-one carrying additional 3-(trifluoromethyl)phenyl and 6-aminopyridin-3-yl substituents at positions 1 and 9 respectively. It is a potent inhibitor of mTOR and exhibits anti-cancer properties. | 2.08 | 1 | 0 | aminopyridine;
organofluorine compound;
primary amino compound;
pyridoquinoline | antineoplastic agent;
mTOR inhibitor |
pf-4708671
[no description available] | 2.08 | 1 | 0 | | |
heme
Heme: The color-furnishing portion of hemoglobin. It is found free in tissues and as the prosthetic group in many hemeproteins.. ferroheme : Any iron(II)--porphyrin coordination complex.. ferroheme b : Heme b in which the iron has oxidation state +2.. heme : A heme is any tetrapyrrolic chelate of iron. | 2.07 | 1 | 0 | | |
N-[4-(1-benzoyl-4-piperidinyl)butyl]-3-(3-pyridinyl)-2-propenamide
[no description available] | 2.08 | 1 | 0 | benzamides;
N-acylpiperidine | |
2-methoxy-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-quinazolinyl]prop-2-enyl]acetamide
2-methoxy-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-quinazolinyl]prop-2-enyl]acetamide : A member of the class of quinazolines that is quinazoline substituted by {3-methyl-4-[(6-methylpyridin-3-yl)oxy]phenyl}amino and 3-(2-methoxyacetamido)prop-1-en-1-yl groups at positions 4 and 6, respectively. | 2.08 | 1 | 0 | aromatic ether;
methylpyridines;
olefinic compound;
quinazolines;
secondary amino compound;
secondary carboxamide;
toluenes | |
belinostat
[no description available] | 2.08 | 1 | 0 | olefinic compound | |
7-methyl-5-(1-((3-(trifluoromethyl)phenyl)acetyl)-2,3-dihydro-1h-indol-5-yl)-7h-pyrrolo(2,3-d)pyrimidin-4-amine
7-methyl-5-(1-((3-(trifluoromethyl)phenyl)acetyl)-2,3-dihydro-1H-indol-5-yl)-7H-pyrrolo(2,3-d)pyrimidin-4-amine: inhibits protein kinase R (PKR)-like endoplasmic reticulum kinase (PERK); structure in first source | 3.35 | 1 | 0 | | |
pf 4800567
PF-4800567 : A pyrazolopyrimidine that is 1H-pyrazolo[3,4-d]pyrimidin-4-amine which is substituted at positions 1 and 3 by tetrahydro-2H-pyran-4-yl and (m-chlorophenoxy)methyl groups, respectively. It is a selective inhibitor of the epsilon isoform of casein kinase 1 (CK1epsilon). | 3.25 | 1 | 0 | aromatic ether;
monochlorobenzenes;
oxanes;
pyrazolopyrimidine | EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor |
ascorbic acid
Ascorbic Acid: A six carbon compound related to glucose. It is found naturally in citrus fruits and many vegetables. Ascorbic acid is an essential nutrient in human diets, and necessary to maintain connective tissue and bone. Its biologically active form, vitamin C, functions as a reducing agent and coenzyme in several metabolic pathways. Vitamin C is considered an antioxidant.. L-ascorbic acid : The L-enantiomer of ascorbic acid and conjugate acid of L-ascorbate.. L-ascorbate : The L-enantiomer of ascorbate and conjugate base of L-ascorbic acid, arising from selective deprotonation of the 3-hydroxy group. Required for a range of essential metabolic reactions in all animals and plants.. vitamin C : Any member of a group of vitamers that belong to the chemical structural class called butenolides that exhibit biological activity against vitamin C deficiency in animals. The vitamers include L-ascorbic acid and its salt, ionized and oxidized forms. | 2.08 | 1 | 0 | ascorbic acid;
vitamin C | coenzyme;
cofactor;
flour treatment agent;
food antioxidant;
food colour retention agent;
geroprotector;
plant metabolite;
skin lightening agent |
ethyl 1-benzyl-3-hydroxy-2(5h)-oxopyrrole-4-carboxylate
ethyl 1-benzyl-3-hydroxy-2(5H)-oxopyrrole-4-carboxylate: RN & structure given in first source | 2.08 | 1 | 0 | carboxylic acid;
pyrroline | |
a 769662
[no description available] | 2.08 | 1 | 0 | biphenyls | |
ent-crizotinib
ent-crizotinib : A 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine that is the (S)-enantiomer of crizotinib. | 3.25 | 1 | 0 | 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine | |
kaolinite
Kaolin: The most common mineral of a group of hydrated aluminum silicates, approximately H2Al2Si2O8-H2O. It is prepared for pharmaceutical and medicinal purposes by levigating with water to remove sand, etc. (From Merck Index, 11th ed) The name is derived from Kao-ling (Chinese: high ridge), the original site. (From Grant & Hackh's Chemical Dictionary, 5th ed). kaolin : An aluminosilicate soft white mineral named after the hill in China (Kao-ling) from which it was mined for centuries. In its natural state kaolin is a white, soft powder consisting principally of the mineral kaolinite, and varying amounts of other minerals such as muscovite, quartz, feldspar, and anatase. It is used in the manufacture of china and porcelain and also widely used in the production of paper, rubber, paint, drying agents, and many other products. | 2.31 | 1 | 0 | aluminosilicate mineral;
mixture | antidiarrhoeal drug;
excipient |
transforming growth factor beta
Transforming Growth Factor beta: A factor synthesized in a wide variety of tissues. It acts synergistically with TGF-alpha in inducing phenotypic transformation and can also act as a negative autocrine growth factor. TGF-beta has a potential role in embryonal development, cellular differentiation, hormone secretion, and immune function. TGF-beta is found mostly as homodimer forms of separate gene products TGF-beta1, TGF-beta2 or TGF-beta3. Heterodimers composed of TGF-beta1 and 2 (TGF-beta1.2) or of TGF-beta2 and 3 (TGF-beta2.3) have been isolated. The TGF-beta proteins are synthesized as precursor proteins. | 2.31 | 1 | 0 | | |
LimKi 3
LIMKi3: LIMK inhibitor. LimKi 3 : A member of the class of pyrazoles that is 1-(2,6-dichlorophenyl)-1H-pyrazole which is substituted by a difluoromethyl group at position 3 and by a 2-(isobutyrylamino)-1,3-thiazol-5-yl group at position 5. It is a a potent cell-permeable inhibitor of LIM kinase 1 and 2. | 2.08 | 1 | 0 | 1,3-thiazoles;
dichlorobenzene;
organofluorine compound;
pyrazoles;
secondary carboxamide | LIM kinase inhibitor |
1-[4-amino-7-[3-(2-methoxyethylamino)propyl]-5-(4-methylphenyl)-6-pyrrolo[2,3-d]pyrimidinyl]-2-fluoroethanone
[no description available] | 2.08 | 1 | 0 | pyrroles | |
2-[5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxy-2-pyrrolylidene]indole
[no description available] | 2.08 | 1 | 0 | dipyrrins | |
N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-2-propenamide
[no description available] | 2.08 | 1 | 0 | tryptamines | |
3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(phenylmethylene)piperazine-2,5-dione
[no description available] | 2.08 | 1 | 0 | pyrazines | |
gsk837149a
GSK837149A: structure in first source | 2.08 | 1 | 0 | | |
N-[4-(3-chloro-4-fluoroanilino)-7-[[(3S)-3-oxolanyl]oxy]-6-quinazolinyl]-4-(dimethylamino)-2-butenamide
[no description available] | 2.08 | 1 | 0 | quinazolines | |
N-[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-quinazolinyl]-4-(1-piperidinyl)-2-butenamide
[no description available] | 2.08 | 1 | 0 | quinazolines | |
wnt-c59
2-(4-(2-methylpyridin-4-yl)phenyl)-N-(4-(pyridin-3-yl)phenyl)acetamide: a PORCN acyltransferase inhibitor; structure in first source | 2.08 | 1 | 0 | | |
5-[1-(2-hydroxyethyl)-3-pyridin-4-yl-4-pyrazolyl]-2,3-dihydroinden-1-one oxime
[no description available] | 2.08 | 1 | 0 | indanes | |
benzyloxycarbonylvalyl-alanyl-aspartyl fluoromethyl ketone
benzyloxycarbonylvalyl-alanyl-aspartyl fluoromethyl ketone: an interleukin-1beta converting enzyme (ICE)-like protease inhibitor | 6.02 | 32 | 0 | | |
ferric ammonium citrate
ferric ammonium citrate: RN given refers to unspecified NH4-Fe(+3) salt. ferric ammonium citrate : A mixture of indefinite composition that contains ferric and ammonium cations and citrate(3-) anions, ferric ammonium citrate may be obtained as red crystals or a brownish yellow powder or as green crystals or powder. It is added to foods as an acidity regulator and anticaking agent. It is also used as a positive oral contrast agent in magnetic resonance imaging, and was formerly administered orally as a source of iron for the treatment of iron-deficiency anaemia. | 2.25 | 1 | 0 | | |
cyclosporine
Cyclosporine: A cyclic undecapeptide from an extract of soil fungi. It is a powerful immunosupressant with a specific action on T-lymphocytes. It is used for the prophylaxis of graft rejection in organ and tissue transplantation. (From Martindale, The Extra Pharmacopoeia, 30th ed). | 3.38 | 6 | 0 | | |
cytochalasin d
Cytochalasin D: A fungal metabolite that blocks cytoplasmic cleavage by blocking formation of contractile microfilament structures resulting in multinucleated cell formation, reversible inhibition of cell movement, and the induction of cellular extrusion. Additional reported effects include the inhibition of actin polymerization, DNA synthesis, sperm motility, glucose transport, thyroid secretion, and growth hormone release.. cytochalasin D : An organic heterotricyclic compound that is a mycotoxin produced by Helminthosporium and other moulds which is cell permeable and a potent inhibitor of actin polymerisation and DNA synthesis. | 2.15 | 1 | 0 | | |
chir 258
[no description available] | 2.08 | 1 | 0 | | |
osi 027
OSI 027: inhibits both mTORC1 and mTORC2; structure in first source | 2.08 | 1 | 0 | | |
folic acid
folcysteine: used to promote fertility in chickens. vitamin B9 : Any B-vitamin that exhibits biological activity against vitamin B9 deficiency. Vitamin B9 refers to the many forms of folic acid and its derivatives, including tetrahydrofolic acid (the active form), methyltetrahydrofolate (the primary form found in blood), methenyltetrahydrofolate, folinic acid amongst others. They are present in abundance in green leafy vegetables, citrus fruits, and animal products. Lack of vitamin B9 leads to anemia, a condition in which the body cannot produce sufficient number of red blood cells. Symptoms of vitamin B9 deficiency include fatigue, muscle weakness, and pale skin. | 2.17 | 1 | 0 | folic acids;
N-acyl-amino acid | human metabolite;
mouse metabolite;
nutrient |
3-methyladenine
N3-methyladenine: structure in first source | 3.2 | 5 | 0 | | |
hli 373
[no description available] | 2.08 | 1 | 0 | | |
pemetrexed
pemetrexed disodium : An organic sodium salt that is the disodium salt of N-{4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}-L-glutamic acid. Inhibits thymidylate synthase (TS), 421 dihydrofolate reductase (DHFR), and glycinamide ribonucleotide formyltransferase (GARFT). | 2.08 | 1 | 0 | N-acyl-L-glutamic acid;
pyrrolopyrimidine | antimetabolite;
antineoplastic agent;
EC 1.5.1.3 (dihydrofolate reductase) inhibitor;
EC 2.1.1.45 (thymidylate synthase) inhibitor;
EC 2.1.2.2 (phosphoribosylglycinamide formyltransferase) inhibitor |
sildenafil citrate
Sildenafil Citrate: A PHOSPHODIESTERASE TYPE-5 INHIBITOR; VASODILATOR AGENT and UROLOGICAL AGENT that is used in the treatment of ERECTILE DYSFUNCTION and PRIMARY PULMONARY HYPERTENSION.. sildenafil citrate : The citrate salt of sildenafil. | 2.08 | 1 | 0 | citrate salt | EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor;
vasodilator agent |
aprepitant
Aprepitant: A morpholine neurokinin-1 (NK1) receptor antagonist that is used in the management of nausea and vomiting caused by DRUG THERAPY, and for the prevention of POSTOPERATIVE NAUSEA AND VOMITING.. aprepitant : A morpholine-based antiemetic, which is or the prevention of acute and delayed nausea and vomiting associated with initial and repeat courses of highly emetogenic cancer chemotherapy. Aprepitant is a selective high-affinity antagonist of human substance P/neurokinin 1 (NK1) receptors. | 2.08 | 1 | 0 | (trifluoromethyl)benzenes;
cyclic acetal;
morpholines;
triazoles | antidepressant;
antiemetic;
neurokinin-1 receptor antagonist;
peripheral nervous system drug;
substance P receptor antagonist |
xav939
XAV939: selectively inhibits beta-catenin-mediated transcription; structure in first source. XAV939 : A thiopyranopyrimidine in which a 7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine skeleton is substituted at C-4 by a hydroxy group and at C-2 by a para-(trifluoromethyl)phenyl group. | 2.08 | 1 | 0 | (trifluoromethyl)benzenes;
thiopyranopyrimidine | tankyrase inhibitor |
2-carboxyarabinitol 1-phosphate
[no description available] | 2.08 | 1 | 0 | | |
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. | 2.08 | 1 | 0 | | |
methylnitronitrosoguanidine
Methylnitronitrosoguanidine: A nitrosoguanidine derivative with potent mutagenic and carcinogenic properties.. N-methyl-N'-nitro-N-nitrosoguanidine : An N-nitroguanidine compound having nitroso and methyl substituents at the N'-position | 2.05 | 1 | 0 | nitroso compound | alkylating agent |
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. | 2.08 | 1 | 0 | aromatic amide;
isoxazoles;
monocarboxylic acid amide;
morpholines;
resorcinols | angiogenesis inhibitor;
antineoplastic agent;
Hsp90 inhibitor |
sb-590885
N-{5-[2-{4-[2-(dimethylamino)ethoxy]phenyl}-4-(pyridin-4-yl)-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-1-ylidene}hydroxylamine : A ketoxime that is the oxime of indan-1-one in which the hydrogen at position 5 has been replaced by an imidazol-5-yl group which has itself been substituted at positions 2 and 4 by p-[2-(dimethylamino)ethoxy]phenyl and pyridin-4-yl groups, respectively. | 2.08 | 1 | 0 | aromatic ether;
imidazoles;
ketoxime;
pyridines;
tertiary amino compound | |
pf-477736
PF 00477736: a Chk1 inhibitor; structure in first source. PF-00477736 : A diazepinoindole that is 8-amino-4,5-dihydro-6H-[1,2]diazepino[4,5,6-cd]indol-6-one which is substituted at position 2 by a 1-methylpyrazol-4-yl group and in which the amino group at position 8 has undergone condensation with the carboxy group of (2R)-2-cyclohexylglycine to give the corresponding carboxamide. It is an inhibitor of checkpoint kinase 1 (Chk 1). | 2.08 | 1 | 0 | | |
pp242
torkinib : A member of the class of pyrazolopyrimidines that is 1H-pyrazolo[3,4-d]pyrimidine substituted by isopropyl, 5-hydroxyindol-2-yl and amino groups at positions 1, 3 and 4 respectively. It is a potent inhibitor of mTOR and exhibits anti-cancer properties. | 3.25 | 1 | 0 | aromatic amine;
biaryl;
hydroxyindoles;
phenols;
primary amino compound;
pyrazolopyrimidine | antineoplastic agent;
mTOR inhibitor |
fenobam
fenobam: in USAN fenobam refers to monohydrate | 2.08 | 1 | 0 | ureas | |
liproxstatin-1
liproxstatin-1: suppress ferroptosis in cells. liproxstatin-1 : An azaspiro compound that is 1'H-spiro[piperidine-4,2'-quinoxaline] in which the hydrogen at position 3' is replaced by a (3-chlorobenzyl)amino group. It is a potent inhibitor of ferroptosis. | 2.1 | 1 | 0 | azaspiro compound;
monochlorobenzenes;
organic heterotricyclic compound;
secondary amino compound | antioxidant;
cardioprotective agent;
ferroptosis inhibitor;
radical scavenger |
mitotempo
MitoTEMPO: an antioxidant | 2.08 | 1 | 0 | | |
concanavalin a
Concanavalin A: A MANNOSE/GLUCOSE binding lectin isolated from the jack bean (Canavalia ensiformis). It is a potent mitogen used to stimulate cell proliferation in lymphocytes, primarily T-lymphocyte, cultures. | 2.52 | 2 | 0 | | |
phenanthrenes
Phenanthrenes: POLYCYCLIC AROMATIC HYDROCARBONS composed of three fused BENZENE rings.. phenanthrenes : Any benzenoid aromatic compound that consists of a phenanthrene skeleton and its substituted derivatives thereof. | 3.21 | 5 | 0 | | |