| Substance | Relationship Strength | Studies | Trials | Classes | Roles |
|---|
catechin
[no description available] | 2.31 | 1 | 0 | hydroxyflavan | |
5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate
[no description available] | 2.31 | 1 | 0 | catechin | |
theophylline
[no description available] | 2.31 | 1 | 0 | dimethylxanthine | adenosine receptor antagonist;
anti-asthmatic drug;
anti-inflammatory agent;
bronchodilator agent;
drug metabolite;
EC 3.1.4.* (phosphoric diester hydrolase) inhibitor;
fungal metabolite;
human blood serum metabolite;
immunomodulator;
muscle relaxant;
vasodilator agent |
bronopol
[no description available] | 2.31 | 1 | 0 | nitro compound | |
caffeine
[no description available] | 2.31 | 1 | 0 | purine alkaloid;
trimethylxanthine | adenosine A2A receptor antagonist;
adenosine receptor antagonist;
adjuvant;
central nervous system stimulant;
diuretic;
EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor;
EC 3.1.4.* (phosphoric diester hydrolase) inhibitor;
environmental contaminant;
food additive;
fungal metabolite;
geroprotector;
human blood serum metabolite;
mouse metabolite;
mutagen;
plant metabolite;
psychotropic drug;
ryanodine receptor agonist;
xenobiotic |
N-[4-methyl-1-oxo-1-(1-oxohexan-2-ylamino)pentan-2-yl]carbamic acid (phenylmethyl) ester
[no description available] | 2.31 | 1 | 0 | leucine derivative | |
carmofur
[no description available] | 2.31 | 1 | 0 | organohalogen compound;
pyrimidines | |
disulfiram
[no description available] | 2.31 | 1 | 0 | organic disulfide;
organosulfur acaricide | angiogenesis inhibitor;
antineoplastic agent;
apoptosis inducer;
EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor;
EC 3.1.1.1 (carboxylesterase) inhibitor;
EC 3.1.1.8 (cholinesterase) inhibitor;
EC 5.99.1.2 (DNA topoisomerase) inhibitor;
ferroptosis inducer;
fungicide;
NF-kappaB inhibitor |
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. | 2.31 | 1 | 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 |
ethacrynic acid
Ethacrynic Acid: A compound that inhibits symport of sodium, potassium, and chloride primarily in the ascending limb of Henle, but also in the proximal and distal tubules. This pharmacological action results in excretion of these ions, increased urinary output, and reduction in extracellular fluid. This compound has been classified as a loop or high ceiling diuretic.. etacrynic acid : An aromatic ether that is phenoxyacetic acid in which the phenyl ring is substituted by chlorines at positions 2 and 3, and by a 2-methylidenebutanoyl group at position 4. It is a loop diuretic used to treat high blood pressure resulting from diseases such as congestive heart failure, liver failure, and kidney failure. It is also a glutathione S-transferase (EC 2.5.1.18) inhibitor. | 3.23 | 1 | 0 | aromatic ether;
aromatic ketone;
dichlorobenzene;
monocarboxylic acid | EC 2.5.1.18 (glutathione transferase) inhibitor;
ion transport inhibitor;
loop diuretic |
hexachlorophene
Hexachlorophene: A chlorinated bisphenol antiseptic with a bacteriostatic action against Gram-positive organisms, but much less effective against Gram-negative organisms. It is mainly used in soaps and creams and is an ingredient of various preparations used for skin disorders. (From Martindale, The Extra Pharmacopoeia, 30th ed, p797). hexachlorophene : An organochlorine compound that is diphenylmethane in which each of the phenyl groups is substituted by chlorines at positions 2, 3, and 5, and by a hydroxy group at position 6. An antiseptic that is effective against Gram-positive organisms, it is used in soaps and creams for the treatment of various skin disorders. It is also used in agriculture as an acaricide and fungicide, but is not approved for such use within the European Union. | 2.31 | 1 | 0 | bridged diphenyl fungicide;
polyphenol;
trichlorobenzene | acaricide;
antibacterial agent;
antifungal agrochemical;
antiseptic drug |
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. | 2.31 | 1 | 0 | aminoquinoline;
organochlorine compound;
primary alcohol;
secondary amino compound;
tertiary amino compound | anticoronaviral agent;
antimalarial;
antirheumatic drug;
dermatologic drug |
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. | 2.31 | 1 | 0 | benzochromenone;
orthoquinones | anti-inflammatory agent;
antineoplastic agent;
plant metabolite |
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. | 2.31 | 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 |
niclosamide
Niclosamide: An antihelmintic that is active against most tapeworms. (From Martindale, The Extra Pharmacopoeia, 30th ed, p48). niclosamide : A secondary carboxamide resulting from the formal condensation of the carboxy group of 5-chlorosalicylic acid with the amino group of 2-chloro-4-nitroaniline. It is an oral anthelmintic drug approved for use against tapeworm infections. | 3.69 | 2 | 0 | benzamides;
C-nitro compound;
monochlorobenzenes;
salicylanilides;
secondary carboxamide | anthelminthic drug;
anticoronaviral agent;
antiparasitic agent;
apoptosis inducer;
molluscicide;
piscicide;
STAT3 inhibitor |
protoporphyrin ix
protoporphyrin IX: RN given refers to parent cpd; structure in Merck Index, 9th ed, #7685. protoporphyrin : A cyclic tetrapyrrole that consists of porphyrin bearing four methyl substituents at positions 3, 8, 13 and 17, two vinyl substituents at positions 7 and 12 and two 2-carboxyethyl substituents at positions 2 and 18. The parent of the class of protoporphyrins. | 2.31 | 1 | 0 | | |
3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-iodo-1H-indol-2-one
[no description available] | 2.31 | 1 | 0 | indoles | |
alkannin
[no description available] | 2.31 | 1 | 0 | naphthoquinone | |
imatinib
[no description available] | 2.15 | 1 | 0 | aromatic amine;
benzamides;
N-methylpiperazine;
pyridines;
pyrimidines | antineoplastic agent;
apoptosis inducer;
tyrosine kinase inhibitor |
triclosan
[no description available] | 2.31 | 1 | 0 | aromatic ether;
dichlorobenzene;
monochlorobenzenes;
phenols | antibacterial agent;
antimalarial;
drug allergen;
EC 1.3.1.9 [enoyl-[acyl-carrier-protein] reductase (NADH)] inhibitor;
EC 1.5.1.3 (dihydrofolate reductase) inhibitor;
fungicide;
persistent organic pollutant;
xenobiotic |
pyromellitic acid
pyromellitic acid: RN given refers to parent cpd; structure. pyromellitic acid : A tetracarboxylic acid that is benzene substituted by four carboxy groups at positions 1, 2, 4 and 5 respectively. | 2.31 | 1 | 0 | benzoic acids;
tetracarboxylic acid | |
chloranil
Chloranil: A quinone fungicide used for treatment of seeds and foliage.. tetrachloro-1,4-benzoquinone : A member of the class of 1,4-benzoquiones that is 1,4-benzoquinone in which all four hydrogens are substituted by chlorines. | 2.31 | 1 | 0 | 1,4-benzoquinones;
organochlorine compound | EC 2.7.1.33 (pantothenate kinase) inhibitor;
metabolite |
plumbagin
plumbagin: a superoxide anion generator. plumbagin : A hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone in which the hydrogens at positions 2 and 5 are substituted by methyl and hydroxy groups, respectively. | 2.31 | 1 | 0 | hydroxy-1,4-naphthoquinone;
phenols | anticoagulant;
antineoplastic agent;
immunological adjuvant;
metabolite |
dithiol
dithiol: structure | 2.31 | 1 | 0 | | |
dihydroergotamine
Dihydroergotamine: A 9,10alpha-dihydro derivative of ERGOTAMINE. It is used as a vasoconstrictor, specifically for the therapy of MIGRAINE DISORDERS.. dihydroergotamine : Ergotamine in which a single bond replaces the double bond between positions 9 and 10. A semisynthetic ergot alkaloid with weaker oxytocic and vasoconstrictor properties than ergotamine, it is used (as the methanesulfonic or tartaric acid salts) for the treatment of migraine and orthostatic hypotension. | 2.31 | 1 | 0 | ergot alkaloid;
semisynthetic derivative | dopamine agonist;
non-narcotic analgesic;
serotonergic agonist;
sympatholytic agent;
vasoconstrictor agent |
abietic acid
abietic acid : An abietane diterpenoid that is abieta-7,13-diene substituted by a carboxy group at position 18. | 2.31 | 1 | 0 | abietane diterpenoid;
monocarboxylic acid | plant metabolite |
4-(dimethylamino)benzoic acid
[no description available] | 2.31 | 1 | 0 | | |
agaric acid
agaric acid: adenine nucleotide translocase antagonist | 2.31 | 1 | 0 | | |
phenethyl isothiocyanate
phenethyl isothiocyanate: a dietary liver aldehyde dehydrogenase inhibitor; promotes urinary bladder carcinoma. phenethyl isothiocyanate : An isothiocyanate having a phenethyl group attached to the nitrogen. It is a naturally occurring compound found in some cruciferous vegetables (e.g. watercress) and is known to possess anticancer properties. | 2.31 | 1 | 0 | isothiocyanate | antineoplastic agent;
EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor;
metabolite |
1,2-benzisothiazoline-3-one
1,2-benzisothiazoline-3-one: a preservative in water-based solutions such as paints, cutting fluids, printing inks, cleaning agents, polyvinyl chloride gloves, etc.. benzo[d]isothiazol-3-one : An organic heterobicyclic compound based on a fused 1,2-thiazole and benzene bicyclic ring skeleton, with the S atom positioned adjacent to one of the positions of ring fusion. | 2.31 | 1 | 0 | organic heterobicyclic compound;
organonitrogen heterocyclic compound | disinfectant;
drug allergen;
environmental contaminant;
platelet aggregation inhibitor;
sensitiser;
xenobiotic |
pyrithione zinc
[no description available] | 3.23 | 1 | 0 | zinc coordination entity | |
zinc ethylphenyldithiocarbamate
[no description available] | 3.69 | 2 | 0 | | |
baicalin
[no description available] | 2.31 | 1 | 0 | dihydroxyflavone;
glucosiduronic acid;
glycosyloxyflavone;
monosaccharide derivative | antiatherosclerotic agent;
antibacterial agent;
anticoronaviral agent;
antineoplastic agent;
antioxidant;
cardioprotective agent;
EC 2.7.7.48 (RNA-directed RNA polymerase) inhibitor;
EC 3.4.21.26 (prolyl oligopeptidase) inhibitor;
ferroptosis inhibitor;
neuroprotective agent;
non-steroidal anti-inflammatory drug;
plant metabolite;
prodrug |
1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose
pentagalloylglucose: pentahydroxy gallic acid ester of glucose; a phytogenic antineoplastic agent and antibacterial agent. 1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose : A galloyl-beta-D-glucose compound having five galloyl groups in the 1-, 2-, 3-, 4- and 6-positions. | 2.31 | 1 | 0 | gallate ester;
galloyl beta-D-glucose | anti-inflammatory agent;
antineoplastic agent;
geroprotector;
hepatoprotective agent;
plant metabolite;
radiation protective agent;
radical scavenger |
vanitiolide
[no description available] | 2.31 | 1 | 0 | methoxybenzenes;
phenols | |
LSM-4272
[no description available] | 2.31 | 1 | 0 | beta-carbolines | |
lopinavir
[no description available] | 2.31 | 1 | 0 | amphetamines;
dicarboxylic acid diamide | anticoronaviral agent;
antiviral drug;
HIV protease inhibitor |
zpck
ZPCK: alkylates histidine residue at active center of bovine chymotrypsin | 2.31 | 1 | 0 | | |
tingenone
tingenone: quinonoid triterpene isolated from Euonymus tingens | 2.31 | 1 | 0 | | |
alexidine dihydrchloride
[no description available] | 2.1 | 1 | 0 | | |
tanshinone
tanshinone: from root of Salvia miltiorrhiza Bunge; RN given refers to tanshinone I; cardioprotective agent and neuroprotective agent | 2.31 | 1 | 0 | abietane diterpenoid | anticoronaviral agent |
celastrol
[no description available] | 2.31 | 1 | 0 | monocarboxylic acid;
pentacyclic triterpenoid | anti-inflammatory drug;
antineoplastic agent;
antioxidant;
EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor;
Hsp90 inhibitor;
metabolite |
moxifloxacin
Moxifloxacin: A fluoroquinolone that acts as an inhibitor of DNA TOPOISOMERASE II and is used as a broad-spectrum antibacterial agent.. moxifloxacin : A quinolone that consists of 4-oxo-1,4-dihydroquinoline-3-carboxylic acid bearing a cyclopropyl substituent at position 1, a fluoro substitiuent at position 6, a (4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl group at position 7 and a methoxy substituent at position 8. A member of the fluoroquinolone class of antibacterial agents. | 2.31 | 1 | 0 | aromatic ether;
cyclopropanes;
fluoroquinolone antibiotic;
pyrrolidinopiperidine;
quinolinemonocarboxylic acid;
quinolone antibiotic;
quinolone | antibacterial drug |
celastrol methyl ester
celastrol methyl ester: isolated from Tripterygium wilfordii; potent inhibitory activity on both Kir2.1 and ERG1 potassium channels, leading to LONG QT SYNDROME | 2.31 | 1 | 0 | carboxylic ester | |
miltirone
miltirone: from Salvis miltiorrhiza Bunge; central benzodiazepine receptor ligand; structure given in first source | 2.31 | 1 | 0 | abietane diterpenoid | |
cryptotanshinone
cryptotanshinone: from Salvia miltiorrhiza | 2.31 | 1 | 0 | abietane diterpenoid | anticoronaviral agent |
tanshinone ii a
tashinone IIA: a cardiovascular agent with antineoplastic activity; isolated from Salvia miltiorrhiza; structure in first source | 2.31 | 1 | 0 | abietane diterpenoid | |
2-phenyl-1,2-benzisothiazol-3-(2h)-one
2-phenyl-1,2-benzisothiazol-3-(2H)-one: structure given in first source; sulfur analog of ebselen | 2.31 | 1 | 0 | | |
carboxyebselen
carboxyebselen: a nitric oxide synthase inhibitor | 2.31 | 1 | 0 | | |
darunavir
Darunavir: An HIV PROTEASE INHIBITOR that is used in the treatment of AIDS and HIV INFECTIONS. Due to the emergence of ANTIVIRAL DRUG RESISTANCE when used alone, it is administered in combination with other ANTI-HIV AGENTS.. darunavir : An N,N-disubstituted benzenesulfonamide bearing an unsubstituted amino group at the 4-position, used for the treatment of HIV infection. A second-generation HIV protease inhibitor, darunavir was designed to form robust interactions with the protease enzyme from many strains of HIV, including those from treatment-experienced patients with multiple resistance mutations to other protease inhibitors. | 2.31 | 1 | 0 | carbamate ester;
furofuran;
sulfonamide | antiviral drug;
HIV protease inhibitor |
1-methylpropyl-2-imidazolyl disulfide
1-methylpropyl-2-imidazolyl disulfide: a thioredoxin inhibitor with antineoplastic activity | 2.31 | 1 | 0 | imidazoles | |
nsc 95397
[no description available] | 2.31 | 1 | 0 | 1,4-naphthoquinones | |
nsc 663284
NSC 663284: structure in first source | 2.31 | 1 | 0 | quinolone | |
abacavir
abacavir: a carbocyclic nucleoside with potent selective anti-HIV activity. abacavir : A 2,6-diaminopurine that is (1S)-cyclopent-2-en-1-ylmethanol in which the pro-R hydrogen at the 4-position is substituted by a 2-amino-6-(cyclopropylamino)-9H-purin-9-yl group. A nucleoside analogue reverse transcriptase inhibitor (NRTI) with antiretroviral activity against HIV, it is used (particularly as the sulfate) with other antiretrovirals in combination therapy of HIV infection. | 2.31 | 1 | 0 | 2,6-diaminopurines | antiviral drug;
drug allergen;
HIV-1 reverse transcriptase inhibitor |
ferruginol
ferruginol: structure in first source. ferruginol : An abietane diterpenoid that is abieta-8,11,13-triene substituted by a hydroxy group at positions 12. | 2.31 | 1 | 0 | abietane diterpenoid;
carbotricyclic compound;
meroterpenoid;
phenols | antibacterial agent;
antineoplastic agent;
plant metabolite;
protective agent |
isopimaric acid
isopimaric acid: isolated from the bark of Illicium jadifengpi | 2.31 | 1 | 0 | carbotricyclic compound;
diterpenoid;
monocarboxylic acid | |
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. | 2.31 | 1 | 0 | aldehyde;
tripeptide | cysteine protease inhibitor |
gw 3965
GW 3965: a liver X receptor ligand | 2.31 | 1 | 0 | diarylmethane | |
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. | 2.31 | 1 | 0 | amino aldehyde;
carbamate ester;
tripeptide | proteasome inhibitor |
tenofovir
tenofovir (anhydrous) : A member of the class of phosphonic acids that is methylphosphonic acid in which one of the methyl hydrogens is replaced by a [(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy group. An inhibitor of HIV-1 reverse transcriptase, the bis(isopropyloxycarbonyloxymethyl) ester (disoproxil ester) prodrug is used as the fumaric acid salt in combination therapy for the treatment of HIV infection. | 2.31 | 1 | 0 | nucleoside analogue;
phosphonic acids | antiviral drug;
drug metabolite;
HIV-1 reverse transcriptase inhibitor |
1-(2-Naphthylmethyl)-2,3-dioxo-indoline-5-carboxamide
[no description available] | 2.31 | 1 | 0 | indolecarboxamide | anticoronaviral agent |
hirsutanone
hirsutanone: from methanolic extract of the aerial parts of Viscum cruciatum (Viscaceae) | 3.41 | 1 | 0 | diarylheptanoid | |
s 1033
[no description available] | 2.15 | 1 | 0 | (trifluoromethyl)benzenes;
imidazoles;
pyridines;
pyrimidines;
secondary amino compound;
secondary carboxamide | anticoronaviral agent;
antineoplastic agent;
tyrosine kinase inhibitor |
1-(4-Methoxyphenyl)-2-nitroethylene
4-methoxy-beta-nitrostyrene: has vasodilator activity; structure in first source | 2.31 | 1 | 0 | methoxybenzenes | |
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. | 2.31 | 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 |
chlorogenic acid
caffeoylquinic acid: Antiviral Agent; structure in first source. chlorogenate : A monocarboxylic acid anion that is the conjugate base of chlorogenic acid; major species at pH 7.3. | 2.31 | 1 | 0 | cinnamate ester;
tannin | food component;
plant metabolite |
CID 2131972
[no description available] | 3.23 | 1 | 0 | N-acylglycine | anticoronaviral agent |
5-(4-Chloro-benzenesulfonyl)-pyrimidine-2,4-diamine
[no description available] | 2.31 | 1 | 0 | sulfonic acid derivative | anticoronaviral agent |
S-[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl] 5-(phenylethynyl)furan-2-carbothioate
[no description available] | 3.69 | 2 | 0 | acetylenic compound;
furans;
organofluorine compound;
thioester;
triazoles | |
telaprevir
[no description available] | 2.31 | 1 | 0 | cyclopentapyrrole;
cyclopropanes;
oligopeptide;
pyrazines | antiviral drug;
hepatitis C protease inhibitor;
peptidomimetic |
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). | 2.15 | 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 |
N-(4-Butan-2-ylphenyl)-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide
[no description available] | 3.69 | 2 | 0 | aromatic amide;
furans | anticoronaviral agent |
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. | 2.31 | 1 | 0 | aryl sulfide;
indoles;
monocarboxylic acid;
monochlorobenzenes | antineoplastic agent;
EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor;
leukotriene antagonist |
suramin sodium
suramin(6-) : An organosulfate oxoanion that is the hexanion of suramin resulting from the deprotonation of the six sulfo groups; major species at pH 7.3. | 2.31 | 1 | 0 | organosulfate oxoanion | |
4-benzyl-2-methyl-1,2,4-thiadiazolidine-3,5-dione
4-benzyl-2-methyl-1,2,4-thiadiazolidine-3,5-dione: a GSK3beta inhibitor. TDZD-8 : A member of the class of thiadiazolidines that is 1,2,4-thiadiazolidine-3,5-dione which is substituted by a methyl group at position 2 and by a benzyl group at position 4. It is a non-ATP competitive inhibitor of glycogen synthase kinase 3beta (GSK3beta). An experimental compound which was being developed for the potential treatment of Alzheimer's disease. | 2.31 | 1 | 0 | benzenes;
thiadiazolidine | anti-inflammatory agent;
antineoplastic agent;
apoptosis inducer;
EC 2.7.11.26 (tau-protein kinase) inhibitor;
neuroprotective agent |
sitagliptin
sitagliptin : A triazolopyrazine that exhibits hypoglycemic activity. | 2.31 | 1 | 0 | triazolopyrazine;
trifluorobenzene | EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor;
environmental contaminant;
hypoglycemic agent;
serine proteinase inhibitor;
xenobiotic |
N-Cyclopentyl-2-(N-methyl3-chlorobenzenesulfonamido)acetamide
[no description available] | 2.1 | 1 | 0 | sulfonamide | anticoronaviral agent |
ginkgetin
ginkgetin: from Cephalotaxus drupacea; biflavone; active against HSV-1; structure given in first source. ginkgetin : A biflavonoid that is the 7,4'-dimethyl ether derivative of amentoflavone. Isolated from Ginkgo biloba and Dioon, it exhibits anti-HSV-1, antineoplastic and inhibitory activities towards arachidonate 5-lipoxygenase and cyclooxygenase 2. | 3.69 | 2 | 0 | biflavonoid;
hydroxyflavone;
methoxyflavone;
ring assembly | anti-HSV-1 agent;
antineoplastic agent;
cyclooxygenase 2 inhibitor;
EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor;
metabolite |
quercetin
[no description available] | 3.69 | 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. | 3.69 | 2 | 0 | trihydroxyflavone | antineoplastic agent;
metabolite |
luteolin
[no description available] | 3.69 | 2 | 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 |
amentoflavone
[no description available] | 2.31 | 1 | 0 | biflavonoid;
hydroxyflavone;
ring assembly | angiogenesis inhibitor;
antiviral agent;
cathepsin B inhibitor;
P450 inhibitor;
plant metabolite |
baicalein
[no description available] | 2.31 | 1 | 0 | trihydroxyflavone | angiogenesis inhibitor;
anti-inflammatory agent;
antibacterial agent;
anticoronaviral agent;
antifungal agent;
antineoplastic agent;
antioxidant;
apoptosis inducer;
EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor;
EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor;
EC 3.4.21.26 (prolyl oligopeptidase) inhibitor;
EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor;
EC 4.1.1.17 (ornithine decarboxylase) inhibitor;
ferroptosis inhibitor;
geroprotector;
hormone antagonist;
plant metabolite;
prostaglandin antagonist;
radical scavenger |
hyperoside
quercetin 3-O-beta-D-galactopyranoside : A quercetin O-glycoside that is quercetin with a beta-D-galactosyl residue attached at position 3. Isolated from Artemisia capillaris, it exhibits hepatoprotective activity. | 3.23 | 1 | 0 | beta-D-galactoside;
monosaccharide derivative;
quercetin O-glycoside;
tetrahydroxyflavone | hepatoprotective agent;
plant metabolite |
sciadopitysin
sciadopitysin: biflavonoid from Taxus celebica & Ginkgo biloba. sciadopitysin : A biflavonoid that is a 7, 4', 4'''-trimethyl ether derivative of amentoflavone. | 3.69 | 2 | 0 | biflavonoid;
hydroxyflavone;
methoxyflavone;
ring assembly | bone density conservation agent;
platelet aggregation inhibitor |
scutellarein
scutellarein: aglycone of scutellarin from Scutellaria baicalensis; carthamidin is 2S isomer of scutellarein; do not confuse with isoscutellarein and/or isocarthamidin which are respective regioisomers, or with the scutelarin protein. scutellarein : Flavone substituted with hydroxy groups at C-4', -5, -6 and -7. | 2.31 | 1 | 0 | tetrahydroxyflavone | metabolite |
benzyloxycarbonyl-phe-ala-fluormethylketone
cathepsin B inhibitor : A cysteine protease inhibitor which inhibits cathepsin B (EC 3.4.22.1). | 2.31 | 1 | 0 | | |
bilobetin
bilobetin: a phospholipase A2 antagonist | 2.31 | 1 | 0 | flavonoid oligomer | |
indinavir sulfate
Indinavir: A potent and specific HIV protease inhibitor that appears to have good oral bioavailability. | 2.31 | 1 | 0 | dicarboxylic acid diamide;
N-(2-hydroxyethyl)piperazine;
piperazinecarboxamide | HIV protease inhibitor |
cinanserin
Cinanserin: A serotonin antagonist with limited antihistaminic, anticholinergic, and immunosuppressive activity.. cinanserin : An aryl sulfide that is (2E)-3-phenyl-N-(2-sulfanylphenyl)prop-2-enamide in which the hydrogen of the thiol group is substituted by a 3-(dimethylamino)propyl group. It is a 5-hydroxytryptamine receptor antagonist and an inhibitor of SARS-CoV replication. | 2.31 | 1 | 0 | aryl sulfide;
cinnamamides;
secondary carboxamide;
tertiary amino compound | anticoronaviral agent;
antiviral agent;
EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor |
N-[(5-methyl-1,2-oxazol-3-yl)carbonyl]-L-alanyl-L-valyl-N-{(2S,3E)-5-(benzyloxy)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl}-L-leucinamide
N-[(5-methyl-1,2-oxazol-3-yl)carbonyl]-L-alanyl-L-valyl-N-{(2S,3E)-5-(benzyloxy)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl}-L-leucinamide : A tripeptide resulting from the formal condensation of the carboxy group of N-[(5-methyl-1,2-oxazol-3-yl)carbonyl]-L-alanyl-L-valine with the amino group of benzyl (2E,4S)-4-(L-leucylamino)-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate. It is an inhibitor of the main protease of SARS-CoV-2. | 2.31 | 1 | 0 | benzyl ester;
isoxazoles;
pyrrolidin-2-ones;
tripeptide | anticoronaviral agent;
antiviral agent;
EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor |
Ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
[no description available] | 2.31 | 1 | 0 | dipeptide | anticoronaviral agent |
mdl 201053
MDL 201053: Immunosuppressive Agent; RN given refers to compound with no isomeric designation | 2.31 | 1 | 0 | | |
5-Chloro-3-pyridinyl 2-furoate
[no description available] | 3.69 | 2 | 0 | carboxylic ester | anticoronaviral agent |
sp 100030
N-(3,5-bis(trifluoromethyl)phenyl)-2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxamide: transcription factor inhibitor specific to T-cells | 2.31 | 1 | 0 | | |
gw0742
GW 610742: structure in first source | 2.31 | 1 | 0 | monocarboxylic acid | |
benzyloxycarbonyl-isoleucyl-glutamyl(o-tert-butyl)-alanyl-leucinal
benzyloxycarbonyl-isoleucyl-glutamyl(O-tert-butyl)-alanyl-leucinal: inhibits chymotrypsin activity of the proteasome | 2.31 | 1 | 0 | | |
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. | 2.31 | 1 | 0 | organic cation | |
n-(3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl)-3-(2-((((1,1-dimethylethyl)amino)carbonyl)amino)-3,3-dimethyl-1-oxobutyl)-6,6-dimethyl-3-azabicyclo(3.1.0)hexan-2-carboxamide
boceprevir : A synthetic tripeptide consisting of N-(tert-butylcarbamoyl)-3-methyl-L-valyl, a cyclopropyl-fused prolyl and 3-amino-4-cyclobutyl-2-oxobutanamide residues joined in sequence. Used for treatment of chronic hepatitis C virus genotype 1 infection. | 2.31 | 1 | 0 | tripeptide;
ureas | antiviral drug;
hepatitis C protease inhibitor;
peptidomimetic |
triptohypol C
triptohypol C : A pentacyclic triterpenoid with formula C29H40O4, originally isolated from the root bark of Tripterygium regelii. | 2.31 | 1 | 0 | benzenediols;
monocarboxylic acid;
pentacyclic triterpenoid | apoptosis inducer;
plant metabolite |
2-(4-chlorophenyl)-1,2-benzothiazol-3-one
[no description available] | 2.31 | 1 | 0 | benzothiazoles | |
np 031112
tideglusib: an NSAID and neuroprotective agent. tideglusib : A member of the class of thiadiazolidines that is 1,2,4-thiadiazolidine-3,5-dione which is substituted by a naphthalen-1-yl group at position 2 and by a benzyl group at position 4. It is a non-ATP competitive inhibitor of glycogen synthase kinase 3beta (GSK3beta) and has neuroprotective effects. Currently under clinical investigation for the treatment of Alzheimer's disease and progressive supranuclear palsy. | 2.31 | 1 | 0 | benzenes;
naphthalenes;
thiadiazolidine | anti-inflammatory agent;
apoptosis inducer;
EC 2.7.11.26 (tau-protein kinase) inhibitor;
neuroprotective agent |
Dihydrotanshinone I
dihydrotanshinone I: extracted from Radix Salviae | 2.31 | 1 | 0 | abietane diterpenoid | anticoronaviral agent |
mk-0893
[no description available] | 2.31 | 1 | 0 | | |
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) | 2.15 | 1 | 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 |
Benzotriazol-1-yl 1H-indole-5-carboxylate
[no description available] | 2.31 | 1 | 0 | indolyl carboxylic acid | anticoronaviral agent |
tannins
gallotannin : A class of hydrolysable tannins obtained by condensation of the carboxy group of gallic acid (and its polymeric derivatives) with the hydroxy groups of a monosaccharide (most commonly glucose). | 2.31 | 1 | 0 | tannin | |
oritavancin
oritavancin : A semisynthetic glycopeptide used (as its bisphosphate salt) for the treatment of acute bacterial skin and skin structure infections caused or suspected to be caused by susceptible isolates of designated Gram-positive microorganisms including MRSA. | 2.31 | 1 | 0 | disaccharide derivative;
glycopeptide;
semisynthetic derivative | antibacterial drug;
antimicrobial agent |
5-Bromopyridin-3-yl furan-2-carboxylate
[no description available] | 3.69 | 2 | 0 | carboxylic ester | anticoronaviral agent |
5-Chloropyridin-3-yl 5-(4-chlorophenyl)furan-2-carboxylate
[no description available] | 3.23 | 1 | 0 | carboxylic ester | anticoronaviral agent |
(5-Chloropyridin-3-yl) 1H-indole-5-carboxylate
[no description available] | 3.69 | 2 | 0 | indolyl carboxylic acid | anticoronaviral agent |
5-Chloropyridin-3-yl 1H-indole-2-carboxylate
[no description available] | 3.69 | 2 | 0 | indolyl carboxylic acid | anticoronaviral agent |
phenylmercuric acetate
Phenylmercuric Acetate: A phenyl mercury compound used mainly as a fungicide. Has also been used as a herbicide, slimicide, and bacteriocide. | 3.69 | 2 | 0 | arylmercury compound;
benzenes | |
thimerosal
Thimerosal: An ethylmercury-sulfidobenzoate that has been used as a preservative in VACCINES; ANTIVENINS; and OINTMENTS. It was formerly used as a topical antiseptic. It degrades to ethylmercury and thiosalicylate.. thimerosal : An alkylmercury compound (approximately 49% mercury by weight) used as an antiseptic and antifungal agent. | 2.31 | 1 | 0 | alkylmercury compound | antifungal drug;
antiseptic drug;
disinfectant;
drug allergen |
ponatinib
[no description available] | 2.15 | 1 | 0 | (trifluoromethyl)benzenes;
acetylenic compound;
benzamides;
imidazopyridazine;
N-methylpiperazine | antineoplastic agent;
tyrosine kinase inhibitor |
GRL-0617
GRL-0617 : A benzamide resulting from the formal condensation of the carboxy group of 5-amino-2-methylbenzoic acid with the amino group of (1R)-1-(naphthalen-1-yl)ethan-1-amine. It is a potent noncovalent inhibitor (IC50 = 600 nM) of severe acute respiratory syndrome-coronavirus papain-like protease (SARS-CoV PLpro). | 2.11 | 1 | 0 | benzamides;
naphthalenes;
secondary carboxamide;
substituted aniline | anticoronaviral agent;
protease inhibitor |
(5-Chloropyridin-3-yl) 1H-indole-4-carboxylate
[no description available] | 3.69 | 2 | 0 | indolyl carboxylic acid | anticoronaviral agent |
Benzyl N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-(1,3-thiazol-2-yl)propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]carbamate
[no description available] | 3.69 | 2 | 0 | dipeptide | anticoronaviral agent |
amg-837
AMG-837: GPR40 agonist | 2.31 | 1 | 0 | | |
N-[(1R)-2-(tert-butylamino)-2-oxo-1-(3-pyridinyl)ethyl]-N-(4-tert-butylphenyl)-2-furancarboxamide
[no description available] | 3.69 | 2 | 0 | aromatic amide;
furans | |
bictegravir
bictegravir: HIV Integrase Inhibitors. bictegravir : A monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2R,5S,13aR)-8-hydroxy-7,9-dioxo-2,3,4,5,7,9,13,13a-octahydro-2,5-methanopyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazepine-10-carboxylic acid with the amino group of 2,4,6-trifluorobenzylamine. It is a second-generation integrase strand transfer inhibitor (INSTI) and used (as its sodium salt) for the treatment of HIV-1. | 2.31 | 1 | 0 | monocarboxylic acid amide;
organic heterotetracyclic compound;
secondary carboxamide;
trifluorobenzene | HIV-1 integrase inhibitor |
sildenafil
sildenafil : A pyrazolo[4,3-d]pyrimidin-7-one having a methyl substituent at the 1-position, a propyl substituent at the 3-position and a 2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl group at the 5-position. | 2.31 | 1 | 0 | piperazines;
pyrazolopyrimidine;
sulfonamide | EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor;
vasodilator agent |
amg531
[no description available] | 2.31 | 1 | 0 | | |
N-[(2S)-3-cyclohexyl-1-oxo-1-({(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)propan-2-yl]-1H-indole-2-carboxamide
N-[(2S)-3-cyclohexyl-1-oxo-1-({(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)propan-2-yl]-1H-indole-2-carboxamide : A secondary carboxamide resulting from the formal condensation of the carboxy group of 1H-indole-2-carboxylic acid with the primary amino group of 3-cyclohexyl-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide. It is an inhibitor of SARS coronavirus main proteinase and inhibits SARS-CoV-2 replication in cell culture (EC50 = 0.53 muM). | 2.31 | 1 | 0 | aldehyde;
indolecarboxamide;
oligopeptide;
pyrrolidin-2-ones;
secondary carboxamide | anticoronaviral agent;
EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor |
3-fluoro-Nalpha-(1H-indol-2-ylcarbonyl)-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-phenylalaninamide
3-fluoro-Nalpha-(1H-indol-2-ylcarbonyl)-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-phenylalaninamide : A secondary carboxamide resulting from the formal condensation of the carboxy group of 1H-indole-2-carboxylic acid with the primary amino group of 3-fluoro-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-phenylalaninamide. It is an inhibitor of SARS coronavirus main proteinase and inhibits SARS-CoV-2 replication in cell culture (EC50 = 0.72 muM). | 2.31 | 1 | 0 | aldehyde;
indolecarboxamide;
monofluorobenzenes;
oligopeptide;
pyrrolidin-2-ones;
secondary carboxamide | anticoronaviral agent;
EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor |