| Substance | Description | Relationhip Strength | Studies | Trials | Classes | Roles |
|---|
| 6,7-dichloroquinoline-5,8-dione | [no description available] | medium | 2 | 0 | | |
| nsc668394 | [no description available] | medium | 1 | 0 | | |
| vitamin k 3 | [no description available] | medium | 2 | 0 | 1,4-naphthoquinones;
vitamin K | angiogenesis inhibitor;
antineoplastic agent;
EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor;
human urinary metabolite;
nutraceutical |
| ertiprotafib | [no description available] | medium | 1 | 0 | | |
| nsc 95397 | [no description available] | medium | 3 | 0 | 1,4-naphthoquinones | |
| 4-phenyl-4-oxo-2-hydroxybuten-2-oic acid | [no description available] | medium | 1 | 0 | | |
| msi 1436 | [no description available] | medium | 1 | 0 | bile acid | |
| dysidiolide | [no description available] | medium | 1 | 0 | | |
| pk 11195 | [no description available] | medium | 1 | 0 | aromatic amide;
isoquinolines;
monocarboxylic acid amide;
monochlorobenzenes | antineoplastic agent |
| pd 173074 | [no description available] | medium | 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 |
| abt 702 | [no description available] | medium | 1 | 0 | bipyridines | |
| bicalutamide | [no description available] | medium | 1 | 0 | (trifluoromethyl)benzenes;
monocarboxylic acid amide;
monofluorobenzenes;
nitrile;
sulfone;
tertiary alcohol | |
| verapamil | [no description available] | medium | 1 | 0 | aromatic ether;
nitrile;
polyether;
tertiary amino compound | |
| celecoxib | [no description available] | medium | 1 | 0 | organofluorine compound;
pyrazoles;
sulfonamide;
toluenes | cyclooxygenase 2 inhibitor;
geroprotector;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug |
| chelerythrine | [no description available] | medium | 1 | 0 | benzophenanthridine alkaloid;
organic cation | antibacterial agent;
antineoplastic agent;
EC 2.7.11.13 (protein kinase C) inhibitor |
| furosemide | [no description available] | medium | 1 | 0 | chlorobenzoic acid;
furans;
sulfonamide | environmental contaminant;
loop diuretic;
xenobiotic |
| gossypol | [no description available] | medium | 1 | 0 | | |
| fasudil | [no description available] | medium | 1 | 0 | isoquinolines;
N-sulfonyldiazepane | antihypertensive agent;
calcium channel blocker;
EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor;
geroprotector;
neuroprotective agent;
nootropic agent;
vasodilator agent |
| indirubin-3'-monoxime | [no description available] | medium | 1 | 0 | | |
| leflunomide | [no description available] | medium | 1 | 0 | (trifluoromethyl)benzenes;
isoxazoles;
monocarboxylic acid amide | antineoplastic agent;
antiparasitic agent;
EC 1.3.98.1 [dihydroorotate oxidase (fumarate)] inhibitor;
EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor;
hepatotoxic agent;
immunosuppressive agent;
non-steroidal anti-inflammatory drug;
prodrug;
pyrimidine synthesis inhibitor;
tyrosine kinase inhibitor |
| letrozole | [no description available] | medium | 1 | 0 | nitrile;
triazoles | antineoplastic agent;
EC 1.14.14.14 (aromatase) inhibitor |
| lg 100268 | [no description available] | medium | 1 | 0 | | |
| metformin | [no description available] | medium | 1 | 0 | guanidines | environmental contaminant;
geroprotector;
hypoglycemic agent;
xenobiotic |
| mitoxantrone | [no description available] | medium | 1 | 0 | dihydroxyanthraquinone | analgesic;
antineoplastic agent |
| entinostat | [no description available] | medium | 1 | 0 | benzamides;
carbamate ester;
primary amino compound;
pyridines;
substituted aniline | antineoplastic agent;
apoptosis inducer;
EC 3.5.1.98 (histone deacetylase) inhibitor |
| olprinone | [no description available] | medium | 1 | 0 | bipyridines | |
| omeprazole | [no description available] | medium | 1 | 0 | aromatic ether;
benzimidazoles;
pyridines;
sulfoxide | |
| pioglitazone | [no description available] | medium | 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 |
| 3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-iodo-1H-indol-2-one | [no description available] | medium | 3 | 0 | indoles | |
| riluzole | [no description available] | medium | 1 | 0 | benzothiazoles | |
| sb 206553 | [no description available] | medium | 1 | 0 | pyrroloindole | |
| sb 220025 | [no description available] | medium | 1 | 0 | aminopyrimidine;
imidazoles;
organofluorine compound;
piperidines | angiogenesis inhibitor;
anti-inflammatory agent;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor |
| sb 202190 | [no description available] | medium | 2 | 0 | imidazoles;
organofluorine compound;
phenols;
pyridines | apoptosis inducer;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor |
| sk&f 86002 | [no description available] | medium | 1 | 0 | imidazoles | |
| imatinib | [no description available] | medium | 1 | 0 | aromatic amine;
benzamides;
N-methylpiperazine;
pyridines;
pyrimidines | antineoplastic agent;
apoptosis inducer;
tyrosine kinase inhibitor |
| vorinostat | [no description available] | medium | 1 | 0 | dicarboxylic acid diamide;
hydroxamic acid | antineoplastic agent;
apoptosis inducer;
EC 3.5.1.98 (histone deacetylase) inhibitor |
| sulfasalazine | [no description available] | medium | 1 | 0 | | |
| 2-[4-(1,2-diphenylbut-1-enyl)phenoxy]-N,N-dimethylethanamine | [no description available] | medium | 1 | 0 | stilbenoid | |
| troglitazone | [no description available] | medium | 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 |
| azacitidine | [no description available] | medium | 1 | 0 | N-glycosyl-1,3,5-triazine;
nucleoside analogue | antineoplastic agent |
| podophyllotoxin | [no description available] | medium | 1 | 0 | furonaphthodioxole;
lignan;
organic heterotetracyclic compound | antimitotic;
antineoplastic agent;
keratolytic drug;
microtubule-destabilising agent;
plant metabolite;
tubulin modulator |
| formestane | [no description available] | medium | 1 | 0 | 17-oxo steroid;
3-oxo-Delta(4) steroid;
enol;
hydroxy steroid | antineoplastic agent;
EC 1.14.14.14 (aromatase) inhibitor |
| hydroxychloroquine sulfate | [no description available] | medium | 1 | 0 | | |
| amiloride hydrochloride, anhydrous | [no description available] | medium | 1 | 0 | hydrochloride | diuretic;
sodium channel blocker |
| acadesine | [no description available] | medium | 1 | 0 | 1-ribosylimidazolecarboxamide;
aminoimidazole;
nucleoside analogue | antineoplastic agent;
platelet aggregation inhibitor |
| cladribine | [no description available] | medium | 1 | 0 | organochlorine compound;
purine 2'-deoxyribonucleoside | antineoplastic agent;
immunosuppressive agent |
| zidovudine | [no description available] | medium | 1 | 0 | azide;
pyrimidine 2',3'-dideoxyribonucleoside | antimetabolite;
antiviral drug;
HIV-1 reverse transcriptase inhibitor |
| lonidamine | [no description available] | medium | 1 | 0 | dichlorobenzene;
indazoles;
monocarboxylic acid | antineoplastic agent;
antispermatogenic agent;
EC 2.7.1.1 (hexokinase) inhibitor;
geroprotector |
| simvastatin | [no description available] | medium | 1 | 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 | [no description available] | medium | 1 | 0 | aromatic ether;
conazole antifungal drug;
cyclic ketal;
dichlorobenzene;
dioxolane;
N-arylpiperazine;
triazole antifungal drug;
triazoles | EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor;
Hedgehog signaling pathway inhibitor;
P450 inhibitor |
| pravadoline | [no description available] | medium | 1 | 0 | | |
| zileuton | [no description available] | medium | 1 | 0 | 1-benzothiophenes;
ureas | anti-asthmatic drug;
EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor;
ferroptosis inhibitor;
leukotriene antagonist;
non-steroidal anti-inflammatory drug |
| niguldipine | [no description available] | medium | 1 | 0 | diarylmethane | |
| topotecan | [no description available] | medium | 1 | 0 | pyranoindolizinoquinoline | antineoplastic agent;
EC 5.99.1.2 (DNA topoisomerase) inhibitor |
| eliprodil | [no description available] | medium | 1 | 0 | monochlorobenzenes;
monofluorobenzenes;
piperidines;
secondary alcohol;
tertiary amino compound | |
| gemcitabine | [no description available] | medium | 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 | [no description available] | medium | 1 | 0 | | |
| efavirenz | [no description available] | medium | 1 | 0 | acetylenic compound;
benzoxazine;
cyclopropanes;
organochlorine compound;
organofluorine compound | antiviral drug;
HIV-1 reverse transcriptase inhibitor |
| bendamustine | [no description available] | medium | 1 | 0 | benzimidazoles | |
| caroverine | [no description available] | medium | 1 | 0 | quinoxaline derivative | |
| cgs 9343b | [no description available] | medium | 1 | 0 | benzimidazoles | |
| telmisartan | [no description available] | medium | 1 | 0 | benzimidazoles;
biphenyls;
carboxybiphenyl | angiotensin receptor antagonist;
antihypertensive agent;
EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor;
environmental contaminant;
xenobiotic |
| 2-methoxyestradiol | [no description available] | medium | 1 | 0 | 17beta-hydroxy steroid;
3-hydroxy steroid | angiogenesis modulating agent;
antimitotic;
antineoplastic agent;
human metabolite;
metabolite;
mouse metabolite |
| alacepril | [no description available] | medium | 1 | 0 | dipeptide;
thioacetate ester | EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor |
| ubenimex | [no description available] | medium | 1 | 0 | | |
| vinpocetine | [no description available] | medium | 1 | 0 | | |
| deguelin | [no description available] | medium | 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] | medium | 1 | 0 | diterpenoid;
epoxide;
gamma-lactam;
organic heteroheptacyclic compound | antispermatogenic agent;
plant metabolite |
| sr 48692 | [no description available] | medium | 1 | 0 | N-acyl-amino acid | |
| elacridar | [no description available] | medium | 1 | 0 | | |
| gefitinib | [no description available] | medium | 1 | 0 | aromatic ether;
monochlorobenzenes;
monofluorobenzenes;
morpholines;
quinazolines;
secondary amino compound;
tertiary amino compound | antineoplastic agent;
epidermal growth factor receptor antagonist |
| bay x 1005 | [no description available] | medium | 1 | 0 | | |
| gyki 53655 | [no description available] | medium | 1 | 0 | | |
| ml-3000 | [no description available] | medium | 1 | 0 | | |
| cd 437 | [no description available] | medium | 1 | 0 | adamantanes;
monocarboxylic acid;
naphthoic acid;
phenols | apoptosis inducer;
retinoic acid receptor gamma agonist |
| docetaxel anhydrous | [no description available] | medium | 1 | 0 | secondary alpha-hydroxy ketone;
tetracyclic diterpenoid | antimalarial;
antineoplastic agent;
photosensitizing agent |
| perifosine | [no description available] | medium | 1 | 0 | ammonium betaine;
phospholipid | EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor |
| mk 767 | [no description available] | medium | 1 | 0 | | |
| bazedoxifene acetate | [no description available] | medium | 1 | 0 | | |
| canertinib | [no description available] | medium | 1 | 0 | monochlorobenzenes;
morpholines;
organofluorine compound;
quinazolines | antineoplastic agent;
tyrosine kinase inhibitor |
| birb 796 | [no description available] | medium | 1 | 0 | aromatic ether;
morpholines;
naphthalenes;
pyrazoles;
ureas | EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor;
immunomodulator |
| tipifarnib | [no description available] | medium | 1 | 0 | imidazoles;
monochlorobenzenes;
primary amino compound;
quinolone | antineoplastic agent;
apoptosis inducer;
EC 2.5.1.58 (protein farnesyltransferase) inhibitor |
| cyc 202 | [no description available] | medium | 1 | 0 | 2,6-diaminopurines | antiviral drug;
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor |
| sb 203580 | [no description available] | medium | 1 | 0 | imidazoles;
monofluorobenzenes;
pyridines;
sulfoxide | EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor;
geroprotector;
Hsp90 inhibitor;
neuroprotective agent |
| enzastaurin | [no description available] | medium | 1 | 0 | indoles;
maleimides | |
| erlotinib | [no description available] | medium | 1 | 0 | aromatic ether;
quinazolines;
secondary amino compound;
terminal acetylenic compound | antineoplastic agent;
epidermal growth factor receptor antagonist;
protein kinase inhibitor |
| piboserod | [no description available] | medium | 1 | 0 | | |
| l 163191 | [no description available] | medium | 1 | 0 | | |
| bd 1047 | [no description available] | medium | 1 | 0 | primary amine | |
| lapatinib | [no description available] | medium | 1 | 0 | furans;
organochlorine compound;
organofluorine compound;
quinazolines | antineoplastic agent;
tyrosine kinase inhibitor |
| sorafenib | [no description available] | medium | 1 | 0 | (trifluoromethyl)benzenes;
aromatic ether;
monochlorobenzenes;
phenylureas;
pyridinecarboxamide | angiogenesis inhibitor;
anticoronaviral agent;
antineoplastic agent;
EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor;
ferroptosis inducer;
tyrosine kinase inhibitor |
| lenalidomide | [no description available] | medium | 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] | medium | 1 | 0 | aminoquinoline | |
| sr 142806 | [no description available] | medium | 1 | 0 | | |
| elesclomol | [no description available] | medium | 1 | 0 | carbohydrazide;
thiocarbonyl compound | antineoplastic agent;
apoptosis inducer |
| bortezomib | [no description available] | medium | 1 | 0 | amino acid amide;
L-phenylalanine derivative;
pyrazines | antineoplastic agent;
antiprotozoal drug;
protease inhibitor;
proteasome inhibitor |
| bardoxolone methyl | [no description available] | medium | 1 | 0 | cyclohexenones | |
| nsc 23766 | [no description available] | medium | 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 |
| gw 3965 | [no description available] | medium | 3 | 0 | diarylmethane | |
| y 27632 | [no description available] | medium | 1 | 0 | aromatic amide | |
| 6-bromoindirubin-3'-oxime | [no description available] | medium | 1 | 0 | | |
| purvalanol b | [no description available] | medium | 1 | 0 | purvalanol | protein kinase inhibitor |
| y-700 | [no description available] | medium | 1 | 0 | | |
| repsox | [no description available] | medium | 1 | 0 | pyrazolopyridine | |
| 4,4-difluoro-N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-1-cyclohexanecarboxamide | [no description available] | medium | 1 | 0 | tropane alkaloid | |
| s 1033 | [no description available] | medium | 1 | 0 | (trifluoromethyl)benzenes;
imidazoles;
pyridines;
pyrimidines;
secondary amino compound;
secondary carboxamide | anticoronaviral agent;
antineoplastic agent;
tyrosine kinase inhibitor |
| mercaptopurine | [no description available] | medium | 1 | 0 | aryl thiol;
purines;
thiocarbonyl compound | anticoronaviral agent;
antimetabolite;
antineoplastic agent |
| rg108 | [no description available] | medium | 1 | 0 | indolyl carboxylic acid | |
| stf 083010 | [no description available] | medium | 1 | 0 | | |
| N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-naphthalenecarboxamide | [no description available] | medium | 1 | 0 | naphthalenecarboxamide | |
| cct018159 | [no description available] | medium | 1 | 0 | benzodioxine;
pyrazoles;
resorcinols | antineoplastic agent;
apoptosis inducer;
Hsp90 inhibitor |
| secinh3 | [no description available] | medium | 1 | 0 | triazoles | |
| jk184 | [no description available] | medium | 1 | 0 | | |
| tamoxifen citrate | [no description available] | medium | 1 | 0 | citrate salt | angiogenesis inhibitor;
anticoronaviral agent |
| hc-067047 | [no description available] | medium | 1 | 0 | | |
| bi-78d3 | [no description available] | medium | 1 | 0 | aryl sulfide | |
| gsk 3787 | [no description available] | medium | 1 | 0 | | |
| methyl-thiohydantoin-tryptophan | [no description available] | medium | 1 | 0 | organonitrogen compound;
organooxygen compound | |
| 2-[2-chloro-6-ethoxy-4-[(3-methyl-5-oxo-1-phenyl-4-pyrazolylidene)methyl]phenoxy]acetic acid methyl ester | [no description available] | medium | 1 | 0 | monocarboxylic acid | |
| 4-(5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1h-pyrazol-1-yl)benzenesulfonamide | [no description available] | medium | 1 | 0 | sulfonamide | |
| LSM-1318 | [no description available] | medium | 1 | 0 | oxa-steroid | |
| rwj 67657 | [no description available] | medium | 1 | 0 | | |
| 6-methyl-2-(phenylethynyl)pyridine | [no description available] | medium | 1 | 0 | acetylenic compound;
methylpyridines | anxiolytic drug;
metabotropic glutamate receptor antagonist |
| bms 387032 | [no description available] | medium | 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 |
| tandutinib | [no description available] | medium | 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] | medium | 1 | 0 | aryl sulfide;
dichlorobenzene;
difluorobenzene;
pyrimidopyridazine | anti-inflammatory drug;
apoptosis inducer;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor |
| corlanor | [no description available] | medium | 1 | 0 | hydrochloride | cardiotonic drug |
| dasatinib | [no description available] | medium | 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 | [no description available] | medium | 1 | 0 | aromatic ether;
organobromine compound;
organofluorine compound;
piperidines;
quinazolines;
secondary amine | antineoplastic agent;
tyrosine kinase inhibitor |
| compound 968 | [no description available] | medium | 1 | 0 | benzophenanthridine | EC 3.5.1.2 (glutaminase) inhibitor |
| sb-224289 | [no description available] | medium | 1 | 0 | 1,2,4-oxadiazole;
azaspiro compound;
benzamides;
organic heterotetracyclic compound | serotonergic antagonist |
| gw 7647 | [no description available] | medium | 1 | 0 | aryl sulfide;
monocarboxylic acid;
ureas | PPARalpha agonist |
| l 663536 | [no description available] | medium | 3 | 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] | medium | 1 | 0 | imidazoles | |
| N4-ethyl-N6,1,2-trimethyl-N4-phenylpyrimidin-1-ium-4,6-diamine | [no description available] | medium | 1 | 0 | aromatic amine;
tertiary amino compound | |
| 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] | medium | 1 | 0 | isoquinolines | |
| sch 79797 | [no description available] | medium | 1 | 0 | quinazolines | |
| 4-(5-benzo(1,3)dioxol-5-yl-4-pyridin-2-yl-1h-imidazol-2-yl)benzamide | [no description available] | medium | 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] | medium | 1 | 0 | monobactam | |
| imd 0354 | [no description available] | medium | 1 | 0 | benzamides | |
| ex 527 | [no description available] | medium | 1 | 0 | carbazoles;
monocarboxylic acid amide;
organochlorine compound | |
| quercetin | [no description available] | medium | 3 | 0 | 7-hydroxyflavonol;
pentahydroxyflavone | antibacterial agent;
antineoplastic agent;
antioxidant;
Aurora kinase inhibitor;
chelator;
EC 1.10.99.2 [ribosyldihydronicotinamide dehydrogenase (quinone)] inhibitor;
geroprotector;
phytoestrogen;
plant metabolite;
protein kinase inhibitor;
radical scavenger |
| genistein | [no description available] | medium | 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 |
| fenretinide | [no description available] | medium | 1 | 0 | monocarboxylic acid amide;
retinoid | antineoplastic agent;
antioxidant |
| ter 199 | [no description available] | medium | 1 | 0 | | |
| arachidonylcyclopropylamide | [no description available] | medium | 1 | 0 | | |
| ly 320135 | [no description available] | medium | 1 | 0 | benzofurans | |
| pd 166285 | [no description available] | medium | 1 | 0 | | |
| kn 62 | [no description available] | medium | 1 | 0 | piperazines | |
| su 6656 | [no description available] | medium | 1 | 0 | | |
| semaxinib | [no description available] | medium | 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] | medium | 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] | medium | 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] | medium | 1 | 0 | sulfonamide | |
| cisplatin | [no description available] | medium | 1 | 0 | diamminedichloroplatinum | antineoplastic agent;
apoptosis inducer;
cross-linking reagent;
ferroptosis inducer;
genotoxin;
mutagen;
nephrotoxin;
photosensitizing agent |
| vx680 | [no description available] | medium | 1 | 0 | N-arylpiperazine | |
| d 4476 | [no description available] | medium | 1 | 0 | imidazoles | |
| cyc 116 | [no description available] | medium | 1 | 0 | | |
| bay 19-8004 | [no description available] | medium | 1 | 0 | | |
| axitinib | [no description available] | medium | 1 | 0 | aryl sulfide;
benzamides;
indazoles;
pyridines | antineoplastic agent;
tyrosine kinase inhibitor;
vascular endothelial growth factor receptor antagonist |
| pai 039 | [no description available] | medium | 1 | 0 | indole-3-acetic acids | |
| gw2974 | [no description available] | medium | 1 | 0 | pyridopyrimidine | |
| ispinesib | [no description available] | medium | 1 | 0 | benzamides | |
| temsirolimus | [no description available] | medium | 1 | 0 | macrolide lactam | |
| pd 184352 | [no description available] | medium | 1 | 0 | aminobenzoic acid | |
| bibx 1382bs | [no description available] | medium | 1 | 0 | substituted aniline | |
| hdac-42 | [no description available] | medium | 1 | 0 | amidobenzoic acid | |
| [4-[[4-(1-benzothiophen-2-yl)-2-pyrimidinyl]amino]phenyl]-[4-(1-pyrrolidinyl)-1-piperidinyl]methanone | [no description available] | medium | 1 | 0 | benzamides;
N-acylpiperidine | |
| iniparib | [no description available] | medium | 1 | 0 | carbonyl compound;
organohalogen compound | |
| mk 0752 | [no description available] | medium | 1 | 0 | | |
| gw 501516 | [no description available] | medium | 1 | 0 | 1,3-thiazoles;
aromatic ether;
aryl sulfide;
monocarboxylic acid;
organofluorine compound | carcinogenic agent;
PPARbeta/delta agonist |
| av 412 | [no description available] | medium | 1 | 0 | | |
| ag-041r | [no description available] | medium | 1 | 0 | | |
| telatinib | [no description available] | medium | 1 | 0 | | |
| cp 547632 | [no description available] | medium | 1 | 0 | | |
| spc-839 | [no description available] | medium | 1 | 0 | | |
| lenvatinib | [no description available] | medium | 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] | medium | 1 | 0 | acetamides;
anilide | |
| gw843682x | [no description available] | medium | 1 | 0 | (trifluoromethyl)benzenes | |
| pd 0325901 | [no description available] | medium | 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 | [no description available] | medium | 1 | 0 | benzamides;
gamma-lactam;
indolocarbazole;
organic heterooctacyclic compound | antineoplastic agent;
EC 2.7.11.13 (protein kinase C) inhibitor |
| ag 14361 | [no description available] | medium | 1 | 0 | benzimidazoles | |
| sb 265610 | [no description available] | medium | 1 | 0 | | |
| fr 148083 | [no description available] | medium | 1 | 0 | aromatic ether;
macrolide;
phenols;
secondary alcohol;
secondary alpha-hydroxy ketone | antibacterial agent;
antineoplastic agent;
metabolite;
NF-kappaB inhibitor |
| mocetinostat | [no description available] | medium | 1 | 0 | aminopyrimidine;
benzamides;
pyridines;
secondary amino compound;
secondary carboxamide;
substituted aniline | antineoplastic agent;
apoptosis inducer;
autophagy inducer;
cardioprotective agent;
EC 3.5.1.98 (histone deacetylase) inhibitor;
hepatotoxic agent |
| osi 930 | [no description available] | medium | 1 | 0 | aromatic amide | |
| ki 20227 | [no description available] | medium | 1 | 0 | | |
| scio-469 | [no description available] | medium | 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 | [no description available] | medium | 1 | 0 | pyridopyrimidine | |
| pi103 | [no description available] | medium | 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] | medium | 1 | 0 | | |
| gw 4064 | [no description available] | medium | 1 | 0 | stilbenoid | |
| sa 4503 | [no description available] | medium | 1 | 0 | | |
| ic 87114 | [no description available] | medium | 1 | 0 | 6-aminopurines;
biaryl;
quinazolines | EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor |
| zibotentan | [no description available] | medium | 1 | 0 | phenylpyridine | |
| tivozanib | [no description available] | medium | 1 | 0 | aromatic ether | |
| hki 272 | [no description available] | medium | 1 | 0 | nitrile;
quinolines | antineoplastic agent;
tyrosine kinase inhibitor |
| tofacitinib | [no description available] | medium | 1 | 0 | N-acylpiperidine;
nitrile;
pyrrolopyrimidine;
tertiary amino compound | antirheumatic drug;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor |
| bibr 1532 | [no description available] | medium | 1 | 0 | | |
| n-(6-chloro-7-methoxy-9h-beta-carbolin-8-yl)-2-methylnicotinamide | [no description available] | medium | 1 | 0 | | |
| rucaparib | [no description available] | medium | 1 | 0 | azepinoindole;
caprolactams;
organofluorine compound;
secondary amino compound | antineoplastic agent;
EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor |
| cediranib | [no description available] | medium | 1 | 0 | aromatic ether | |
| gw0742 | [no description available] | medium | 3 | 0 | monocarboxylic acid | |
| ps1145 | [no description available] | medium | 1 | 0 | beta-carbolines | |
| bay 41-8543 | [no description available] | medium | 1 | 0 | pyrazolopyridine | |
| chir 99021 | [no description available] | medium | 1 | 0 | aminopyridine;
aminopyrimidine;
cyanopyridine;
diamine;
dichlorobenzene;
imidazoles;
secondary amino compound | EC 2.7.11.26 (tau-protein kinase) inhibitor |
| sb 525334 | [no description available] | medium | 1 | 0 | quinoxaline derivative | |
| way-362450 | [no description available] | medium | 1 | 0 | indoles | |
| masitinib | [no description available] | medium | 1 | 0 | 1,3-thiazoles;
benzamides;
N-alkylpiperazine;
pyridines | antineoplastic agent;
antirheumatic drug;
tyrosine kinase inhibitor |
| bx795 | [no description available] | medium | 1 | 0 | ureas | |
| pazopanib | [no description available] | medium | 1 | 0 | aminopyrimidine;
indazoles;
sulfonamide | angiogenesis modulating agent;
antineoplastic agent;
tyrosine kinase inhibitor;
vascular endothelial growth factor receptor antagonist |
| sepantronium | [no description available] | medium | 3 | 0 | organic cation | |
| azd 6244 | [no description available] | medium | 1 | 0 | benzimidazoles;
bromobenzenes;
hydroxamic acid ester;
monochlorobenzenes;
organofluorine compound;
secondary amino compound | anticoronaviral agent;
antineoplastic agent;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor |
| 1-(2-(1-adamantyl)ethyl)-1-pentyl-3-(3-(4-pyridyl)propyl)urea | [no description available] | medium | 1 | 0 | | |
| N-(3-cyanophenyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-4-carboxamide | [no description available] | medium | 1 | 0 | 1,3,4-oxadiazoles;
benzamides;
biphenyls;
nitrile | EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor |
| ar c155858 | [no description available] | medium | 1 | 0 | | |
| aee 788 | [no description available] | medium | 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] | medium | 1 | 0 | aromatic ether;
benzodioxoles;
diether;
N-methylpiperazine;
organochlorine compound;
oxanes;
quinazolines;
secondary amino compound | anticoronaviral agent;
antineoplastic agent;
apoptosis inducer;
autophagy inducer;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor;
radiosensitizing agent |
| sd-208 | [no description available] | medium | 1 | 0 | | |
| vx 702 | [no description available] | medium | 1 | 0 | phenylpyridine | |
| volasertib | [no description available] | medium | 1 | 0 | | |
| PB28 | [no description available] | medium | 1 | 0 | aromatic ether;
piperazines;
tetralins | anticoronaviral agent;
antineoplastic agent;
apoptosis inducer;
sigma-2 receptor agonist |
| azd 7762 | [no description available] | medium | 1 | 0 | aromatic amide;
thiophenes | |
| krp-203 | [no description available] | medium | 1 | 0 | | |
| mk 0354 | [no description available] | medium | 1 | 0 | | |
| regorafenib | [no description available] | medium | 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] | medium | 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] | medium | 1 | 0 | methoxybenzenes;
substituted aniline | |
| brivanib | [no description available] | medium | 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] | medium | 1 | 0 | peptide | |
| mp470 | [no description available] | medium | 1 | 0 | N-arylpiperazine | |
| nu 7441 | [no description available] | medium | 1 | 0 | dibenzothiophenes | |
| at 7519 | [no description available] | medium | 1 | 0 | dichlorobenzene;
piperidines;
pyrazoles;
secondary carboxamide | antineoplastic agent;
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor |
| bi 2536 | [no description available] | medium | 1 | 0 | | |
| danusertib | [no description available] | medium | 1 | 0 | piperazines | |
| N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzamide | [no description available] | medium | 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] | medium | 1 | 0 | benzamides | |
| abt 869 | [no description available] | medium | 1 | 0 | aromatic amine;
indazoles;
phenylureas | angiogenesis inhibitor;
antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor |
| dorsomorphin | [no description available] | medium | 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] | medium | 1 | 0 | | |
| carfilzomib | [no description available] | medium | 1 | 0 | epoxide;
morpholines;
tetrapeptide | antineoplastic agent;
proteasome inhibitor |
| gw9508 | [no description available] | medium | 1 | 0 | aromatic amine | |
| jnj 26854165 | [no description available] | medium | 1 | 0 | | |
| pf 573228 | [no description available] | medium | 1 | 0 | quinolines | |
| gw 2580 | [no description available] | medium | 1 | 0 | | |
| idelalisib | [no description available] | medium | 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 | [no description available] | medium | 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 |
| 5-(5,6-dimethoxy-1-benzimidazolyl)-3-[(2-methylsulfonylphenyl)methoxy]-2-thiophenecarbonitrile | [no description available] | medium | 1 | 0 | benzimidazoles | |
| 4-[2-(2-chloro-4-fluoroanilino)-5-methyl-4-pyrimidinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide | [no description available] | medium | 1 | 0 | aromatic amide;
heteroarene | |
| osi 906 | [no description available] | medium | 1 | 0 | cyclobutanes;
quinolines | |
| ly2109761 | [no description available] | medium | 1 | 0 | | |
| chir-265 | [no description available] | medium | 1 | 0 | aromatic ether | |
| motesanib | [no description available] | medium | 1 | 0 | pyridinecarboxamide | |
| az-628 | [no description available] | medium | 1 | 0 | benzamides | |
| trametinib | [no description available] | medium | 1 | 0 | acetamides;
aromatic amine;
cyclopropanes;
organofluorine compound;
organoiodine compound;
pyridopyrimidine;
ring assembly | anticoronaviral agent;
antineoplastic agent;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor;
geroprotector |
| pf-562,271 | [no description available] | medium | 1 | 0 | indoles | |
| veliparib | [no description available] | medium | 1 | 0 | benzimidazoles | EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor |
| ku-0060648 | [no description available] | medium | 1 | 0 | dibenzothiophenes | |
| dactolisib | [no description available] | medium | 1 | 0 | imidazoquinoline;
nitrile;
quinolines;
ring assembly;
ureas | antineoplastic agent;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor;
mTOR inhibitor |
| palomid 529 | [no description available] | medium | 1 | 0 | | |
| tosedostat | [no description available] | medium | 1 | 0 | carboxylic ester;
hydroxamic acid;
secondary carboxamide | |
| mdv 3100 | [no description available] | medium | 1 | 0 | (trifluoromethyl)benzenes;
benzamides;
imidazolidinone;
monofluorobenzenes;
nitrile;
thiocarbonyl compound | androgen antagonist;
antineoplastic agent |
| ku 60019 | [no description available] | medium | 1 | 0 | | |
| gsk 461364 | [no description available] | medium | 1 | 0 | (trifluoromethyl)benzenes | |
| n-(3,4-difluoro-2-(2-fluoro-4-iodophenylamino)-6-methoxyphenyl)-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide | [no description available] | medium | 1 | 0 | | |
| nvp-tae684 | [no description available] | medium | 1 | 0 | piperidines | |
| 4-methyl-3-(2-(2-morpholinoethylamino)quinazolin-6-yl)-n-(3-(trifluoromethyl)phenyl)benzamide | [no description available] | medium | 1 | 0 | | |
| gsk 269962a | [no description available] | medium | 1 | 0 | | |
| a-83-01 | [no description available] | medium | 1 | 0 | | |
| 3-[(1-methyl-3-indolyl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one | [no description available] | medium | 1 | 0 | indoles | |
| vx-770 | [no description available] | medium | 1 | 0 | aromatic amide;
monocarboxylic acid amide;
phenols;
quinolone | CFTR potentiator;
orphan drug |
| buparlisib | [no description available] | medium | 1 | 0 | aminopyridine;
aminopyrimidine;
morpholines;
organofluorine compound | antineoplastic agent;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor |
| azd 1480 | [no description available] | medium | 1 | 0 | | |
| fedratinib | [no description available] | medium | 1 | 0 | sulfonamide | |
| gsk690693 | [no description available] | medium | 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] | medium | 1 | 0 | 2-aminopurines;
aromatic ether;
organochlorine compound;
pyridines | antineoplastic agent;
Hsp90 inhibitor |
| ku 0063794 | [no description available] | medium | 1 | 0 | benzyl alcohols;
monomethoxybenzene;
morpholines;
pyridopyrimidine;
tertiary amino compound | antineoplastic agent;
mTOR inhibitor |
| azd 7545 | [no description available] | medium | 1 | 0 | benzamides;
monochlorobenzenes;
organofluorine compound;
secondary carboxamide;
sulfone;
tertiary alcohol;
tertiary carboxamide | EC 2.7.11.2 - [pyruvate dehydrogenase (acetyl-transferring)] kinase inhibitor;
hypoglycemic agent |
| nutlin-3b | [no description available] | medium | 1 | 0 | Nutlin;
piperazinone | anticoronaviral agent |
| pf 04217903 | [no description available] | medium | 1 | 0 | quinolines | |
| gdc 0941 | [no description available] | medium | 1 | 0 | indazoles;
morpholines;
piperazines;
sulfonamide;
thienopyrimidine | EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor |
| sm 164 | [no description available] | medium | 1 | 0 | benzenes;
organic heterobicyclic compound;
secondary carboxamide;
triazoles | antineoplastic agent;
apoptosis inducer;
radiosensitizing agent |
| ph 797804 | [no description available] | medium | 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 | [no description available] | medium | 1 | 0 | | |
| gsk 1016790a | [no description available] | medium | 1 | 0 | 1-benzothiophenes;
aromatic primary alcohol;
dichlorobenzene;
N-acylpiperazine;
sulfonamide;
tertiary carboxamide | TRPV4 agonist |
| olaparib | [no description available] | medium | 1 | 0 | cyclopropanes;
monofluorobenzenes;
N-acylpiperazine;
phthalazines | antineoplastic agent;
apoptosis inducer;
EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor |
| srt1720 | [no description available] | medium | 1 | 0 | | |
| plx 4720 | [no description available] | medium | 1 | 0 | aromatic ketone;
difluorobenzene;
organochlorine compound;
pyrrolopyridine;
sulfonamide | antineoplastic agent;
B-Raf inhibitor |
| cx 4945 | [no description available] | medium | 1 | 0 | | |
| cudc 101 | [no description available] | medium | 1 | 0 | | |
| mln 8237 | [no description available] | medium | 1 | 0 | benzazepine | |
| lde225 | [no description available] | medium | 1 | 0 | aminopyridine;
aromatic ether;
benzamides;
biphenyls;
morpholines;
organofluorine compound;
tertiary amino compound | antineoplastic agent;
Hedgehog signaling pathway inhibitor;
SMO receptor antagonist |
| gdc 0449 | [no description available] | medium | 1 | 0 | benzamides;
monochlorobenzenes;
pyridines;
sulfone | antineoplastic agent;
Hedgehog signaling pathway inhibitor;
SMO receptor antagonist;
teratogenic agent |
| sgx 523 | [no description available] | medium | 1 | 0 | aryl sulfide;
biaryl;
pyrazoles;
quinolines;
triazolopyridazine | c-Met tyrosine kinase inhibitor;
nephrotoxic agent |
| bms 777607 | [no description available] | medium | 1 | 0 | aromatic amide | |
| sgi 1776 | [no description available] | medium | 1 | 0 | imidazoles | |
| pci 32765 | [no description available] | medium | 1 | 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] | medium | 1 | 0 | (trifluoromethyl)benzenes;
acetylenic compound;
benzamides;
imidazopyridazine;
N-methylpiperazine | antineoplastic agent;
tyrosine kinase inhibitor |
| amg 900 | [no description available] | medium | 1 | 0 | | |
| mk-1775 | [no description available] | medium | 1 | 0 | piperazines | |
| bag956 | [no description available] | medium | 1 | 0 | | |
| quizartinib | [no description available] | medium | 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 | [no description available] | medium | 1 | 0 | carbamate ester | |
| tak 733 | [no description available] | medium | 1 | 0 | | |
| mk 2206 | [no description available] | medium | 1 | 0 | organic heterotricyclic compound | EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor |
| navitoclax | [no description available] | medium | 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 | [no description available] | medium | 1 | 0 | ureas | |
| jzl 184 | [no description available] | medium | 1 | 0 | benzodioxoles | |
| n-(cyanomethyl)-4-(2-((4-(4-morpholinyl)phenyl)amino)-4-pyrimidinyl)benzamide | [no description available] | medium | 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 |
| dcc-2036 | [no description available] | medium | 1 | 0 | organofluorine compound;
phenylureas;
pyrazoles;
pyridinecarboxamide;
quinolines | tyrosine kinase inhibitor |
| cabozantinib | [no description available] | medium | 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] | medium | 1 | 0 | benzamides | |
| incb-018424 | [no description available] | medium | 1 | 0 | nitrile;
pyrazoles;
pyrrolopyrimidine | antineoplastic agent;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor |
| bix 01294 | [no description available] | medium | 2 | 0 | piperidines | |
| pf 3845 | [no description available] | medium | 1 | 0 | piperidines | |
| gsk 2126458 | [no description available] | medium | 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 | [no description available] | medium | 1 | 0 | benzamides;
boronic acids;
dichlorobenzene;
glycine derivative | antineoplastic agent;
apoptosis inducer;
drug metabolite;
orphan drug;
proteasome inhibitor |
| ldn 193189 | [no description available] | medium | 1 | 0 | pyrimidines | |
| plx4032 | [no description available] | medium | 1 | 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] | medium | 1 | 0 | biphenyls | |
| gsk 1363089 | [no description available] | medium | 1 | 0 | aromatic ether | |
| kin-193 | [no description available] | medium | 1 | 0 | pyridopyrimidine | |
| bay 869766 | [no description available] | medium | 1 | 0 | | |
| 4-[6-[4-(methoxycarbonylamino)phenyl]-4-(4-morpholinyl)-1-pyrazolo[3,4-d]pyrimidinyl]-1-piperidinecarboxylic acid methyl ester | [no description available] | medium | 1 | 0 | carbamate ester | |
| 6-[(3-aminophenyl)methyl]-4-methyl-2-methylsulfinyl-5-thieno[3,4]pyrrolo[1,3-d]pyridazinone | [no description available] | medium | 1 | 0 | organic heterobicyclic compound;
organonitrogen heterocyclic compound;
organosulfur heterocyclic compound | |
| 3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]sulfonyl]aniline | [no description available] | medium | 1 | 0 | benzenes;
sulfonamide | |
| cp 466722 | [no description available] | medium | 1 | 0 | quinazolines | |
| CAY10626 | [no description available] | medium | 1 | 0 | ureas | |
| thiopental sodium | [no description available] | medium | 1 | 0 | organochlorine compound;
piperazines;
pyrimidines | antineoplastic agent;
tyrosine kinase inhibitor |
| pha 793887 | [no description available] | medium | 1 | 0 | piperidinecarboxamide | |
| nvp-bsk805 | [no description available] | medium | 1 | 0 | | |
| xmd 8-92 | [no description available] | medium | 1 | 0 | pyrimidobenzodiazepine | protein kinase inhibitor |
| jq1 compound | [no description available] | medium | 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] | medium | 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] | medium | 1 | 0 | benzothiazoles | |
| torin 1 | [no description available] | medium | 1 | 0 | N-acylpiperazine;
N-arylpiperazine;
organofluorine compound;
pyridoquinoline;
quinolines | antineoplastic agent;
mTOR inhibitor |
| ly2940680 | [no description available] | medium | 1 | 0 | | |
| 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea | [no description available] | medium | 1 | 0 | ureas | |
| ro 4929097 | [no description available] | medium | 1 | 0 | dibenzoazepine;
dicarboxylic acid diamide;
lactam;
organofluorine compound | EC 3.4.23.46 (memapsin 2) inhibitor |
| gsk4112 | [no description available] | medium | 1 | 0 | | |
| torin 2 | [no description available] | medium | 1 | 0 | aminopyridine;
organofluorine compound;
primary amino compound;
pyridoquinoline | antineoplastic agent;
mTOR inhibitor |
| pf-4708671 | [no description available] | medium | 1 | 0 | | |
| N-[4-(1-benzoyl-4-piperidinyl)butyl]-3-(3-pyridinyl)-2-propenamide | [no description available] | medium | 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 | [no description available] | medium | 1 | 0 | aromatic ether;
methylpyridines;
olefinic compound;
quinazolines;
secondary amino compound;
secondary carboxamide;
toluenes | |
| belinostat | [no description available] | medium | 1 | 0 | olefinic compound | |
| ethyl 1-benzyl-3-hydroxy-2(5h)-oxopyrrole-4-carboxylate | [no description available] | medium | 1 | 0 | carboxylic acid;
pyrroline | |
| a 769662 | [no description available] | medium | 1 | 0 | biphenyls | |
| LimKi 3 | [no description available] | medium | 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] | medium | 1 | 0 | pyrroles | |
| 2-[5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxy-2-pyrrolylidene]indole | [no description available] | medium | 1 | 0 | dipyrrins | |
| N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-2-propenamide | [no description available] | medium | 1 | 0 | tryptamines | |
| 3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(phenylmethylene)piperazine-2,5-dione | [no description available] | medium | 1 | 0 | pyrazines | |
| gsk837149a | [no description available] | medium | 1 | 0 | | |
| N-[4-(3-chloro-4-fluoroanilino)-7-[[(3S)-3-oxolanyl]oxy]-6-quinazolinyl]-4-(dimethylamino)-2-butenamide | [no description available] | medium | 1 | 0 | quinazolines | |
| N-[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-quinazolinyl]-4-(1-piperidinyl)-2-butenamide | [no description available] | medium | 1 | 0 | quinazolines | |
| wnt-c59 | [no description available] | medium | 1 | 0 | | |
| 5-[1-(2-hydroxyethyl)-3-pyridin-4-yl-4-pyrazolyl]-2,3-dihydroinden-1-one oxime | [no description available] | medium | 1 | 0 | indanes | |
| chir 258 | [no description available] | medium | 1 | 0 | | |
| osi 027 | [no description available] | medium | 1 | 0 | | |
| hli 373 | [no description available] | medium | 1 | 0 | | |
| pemetrexed | [no description available] | medium | 1 | 0 | N-acyl-L-glutamic acid;
pyrrolopyrimidine | antimetabolite;
antineoplastic agent;
EC 1.5.1.3 (dihydrofolate reductase) inhibitor;
EC 2.1.1.45 (thymidylate synthase) inhibitor;
EC 2.1.2.2 (phosphoribosylglycinamide formyltransferase) inhibitor |
| sildenafil citrate | [no description available] | medium | 1 | 0 | citrate salt | EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor;
vasodilator agent |
| aprepitant | [no description available] | medium | 1 | 0 | (trifluoromethyl)benzenes;
cyclic acetal;
morpholines;
triazoles | antidepressant;
antiemetic;
neurokinin-1 receptor antagonist;
peripheral nervous system drug;
substance P receptor antagonist |
| xav939 | [no description available] | medium | 1 | 0 | (trifluoromethyl)benzenes;
thiopyranopyrimidine | tankyrase inhibitor |
| 2-carboxyarabinitol 1-phosphate | [no description available] | medium | 1 | 0 | | |
| nintedanib | [no description available] | medium | 1 | 0 | | |
| ver 52296 | [no description available] | medium | 1 | 0 | aromatic amide;
isoxazoles;
monocarboxylic acid amide;
morpholines;
resorcinols | angiogenesis inhibitor;
antineoplastic agent;
Hsp90 inhibitor |
| sb-590885 | [no description available] | medium | 1 | 0 | aromatic ether;
imidazoles;
ketoxime;
pyridines;
tertiary amino compound | |
| pf-477736 | [no description available] | medium | 1 | 0 | | |
| fenobam | [no description available] | medium | 1 | 0 | ureas | |
| ellagic acid | [no description available] | medium | 1 | 0 | catechols;
cyclic ketone;
lactone;
organic heterotetracyclic compound;
polyphenol | antioxidant;
EC 1.14.18.1 (tyrosinase) inhibitor;
EC 2.3.1.5 (arylamine N-acetyltransferase) inhibitor;
EC 2.4.1.1 (glycogen phosphorylase) inhibitor;
EC 2.5.1.18 (glutathione transferase) inhibitor;
EC 2.7.1.127 (inositol-trisphosphate 3-kinase) inhibitor;
EC 2.7.1.151 (inositol-polyphosphate multikinase) inhibitor;
EC 2.7.4.6 (nucleoside-diphosphate kinase) inhibitor;
EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor;
EC 5.99.1.2 (DNA topoisomerase) inhibitor;
EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor;
food additive;
fungal metabolite;
geroprotector;
plant metabolite;
skin lightening agent |
| bvt.948 | [no description available] | medium | 2 | 0 | | |
| az 505 | [no description available] | medium | 1 | 0 | | |
| epz004777 | [no description available] | medium | 1 | 0 | N-glycosyl compound | |
| epz-5676 | [no description available] | medium | 1 | 0 | 5'-deoxyribonucleoside | |
| epz005687 | [no description available] | medium | 1 | 0 | indazoles | |
| epz-6438 | [no description available] | medium | 1 | 0 | | |
| gsk-2816126 | [no description available] | medium | 1 | 0 | piperazines;
pyridines | |
| (r)-pfi-2 | [no description available] | medium | 1 | 0 | | |
| lly-507 | [no description available] | medium | 1 | 0 | | |
| 6-anilino-5,8-quinolinedione | [no description available] | medium | 1 | 0 | aminoquinoline;
aromatic amine;
p-quinones;
quinolone | antineoplastic agent;
EC 4.6.1.2 (guanylate cyclase) inhibitor |
| dichlone | [no description available] | medium | 1 | 0 | | |
| 1,6-bismaleimidohexane | [no description available] | medium | 1 | 0 | | |
| 2,2'-dipyridyl disulfide | [no description available] | medium | 1 | 0 | organic disulfide;
pyridines | oxidising agent |
| 6-amino-7-chloro-5,8-dioxoquinoline | [no description available] | medium | 1 | 0 | | |
| paclitaxel | [no description available] | medium | 1 | 0 | taxane diterpenoid;
tetracyclic diterpenoid | antineoplastic agent;
human metabolite;
metabolite;
microtubule-stabilising agent |
| 4,5,6,7-tetrabromo-2-azabenzimidazole | [no description available] | medium | 1 | 0 | | |
| hexachlorophene | [no description available] | medium | 2 | 0 | bridged diphenyl fungicide;
polyphenol;
trichlorobenzene | acaricide;
antibacterial agent;
antifungal agrochemical;
antiseptic drug |
| beta-lapachone | [no description available] | medium | 2 | 0 | benzochromenone;
orthoquinones | anti-inflammatory agent;
antineoplastic agent;
plant metabolite |
| agaric acid | [no description available] | medium | 2 | 0 | | |
| LSM-4272 | [no description available] | medium | 2 | 0 | beta-carbolines | |
| anacardic acid | [no description available] | medium | 1 | 0 | hydroxy monocarboxylic acid;
hydroxybenzoic acid | anti-inflammatory agent;
antibacterial agent;
anticoronaviral agent;
apoptosis inducer;
EC 2.3.1.48 (histone acetyltransferase) inhibitor;
EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor;
neuroprotective agent;
plant metabolite |
| suramin sodium | [no description available] | medium | 2 | 0 | organosulfate oxoanion | |
| sp 100030 | [no description available] | medium | 2 | 0 | | |
| amg531 | [no description available] | medium | 2 | 0 | | |
| catechin | [no description available] | medium | 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] | medium | 1 | 0 | catechin | |
| theophylline | [no description available] | medium | 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] | medium | 1 | 0 | nitro compound | |
| caffeine | [no description available] | medium | 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] | medium | 1 | 0 | leucine derivative | |
| carmofur | [no description available] | medium | 1 | 0 | organohalogen compound;
pyrimidines | |
| disulfiram | [no description available] | medium | 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 | [no description available] | medium | 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 |
| hydroxychloroquine | [no description available] | medium | 1 | 0 | aminoquinoline;
organochlorine compound;
primary alcohol;
secondary amino compound;
tertiary amino compound | anticoronaviral agent;
antimalarial;
antirheumatic drug;
dermatologic drug |
| niclosamide | [no description available] | medium | 1 | 0 | benzamides;
C-nitro compound;
monochlorobenzenes;
salicylanilides;
secondary carboxamide | anthelminthic drug;
anticoronaviral agent;
antiparasitic agent;
apoptosis inducer;
molluscicide;
piscicide;
STAT3 inhibitor |
| protoporphyrin ix | [no description available] | medium | 1 | 0 | | |
| alkannin | [no description available] | medium | 1 | 0 | naphthoquinone | |
| triclosan | [no description available] | medium | 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 | [no description available] | medium | 1 | 0 | benzoic acids;
tetracarboxylic acid | |
| chloranil | [no description available] | medium | 1 | 0 | 1,4-benzoquinones;
organochlorine compound | EC 2.7.1.33 (pantothenate kinase) inhibitor;
metabolite |
| plumbagin | [no description available] | medium | 1 | 0 | hydroxy-1,4-naphthoquinone;
phenols | anticoagulant;
antineoplastic agent;
immunological adjuvant;
metabolite |
| dithiol | [no description available] | medium | 1 | 0 | | |
| dihydroergotamine | [no description available] | medium | 1 | 0 | ergot alkaloid;
semisynthetic derivative | dopamine agonist;
non-narcotic analgesic;
serotonergic agonist;
sympatholytic agent;
vasoconstrictor agent |
| abietic acid | [no description available] | medium | 1 | 0 | abietane diterpenoid;
monocarboxylic acid | plant metabolite |
| 4-(dimethylamino)benzoic acid | [no description available] | medium | 1 | 0 | | |
| phenethyl isothiocyanate | [no description available] | medium | 1 | 0 | isothiocyanate | antineoplastic agent;
EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor;
metabolite |
| 1,2-benzisothiazoline-3-one | [no description available] | medium | 1 | 0 | organic heterobicyclic compound;
organonitrogen heterocyclic compound | disinfectant;
drug allergen;
environmental contaminant;
platelet aggregation inhibitor;
sensitiser;
xenobiotic |
| zinc ethylphenyldithiocarbamate | [no description available] | medium | 1 | 0 | | |
| baicalin | [no description available] | medium | 1 | 0 | dihydroxyflavone;
glucosiduronic acid;
glycosyloxyflavone;
monosaccharide derivative | antiatherosclerotic agent;
antibacterial agent;
anticoronaviral agent;
antineoplastic agent;
antioxidant;
cardioprotective agent;
EC 2.7.7.48 (RNA-directed RNA polymerase) inhibitor;
EC 3.4.21.26 (prolyl oligopeptidase) inhibitor;
ferroptosis inhibitor;
neuroprotective agent;
non-steroidal anti-inflammatory drug;
plant metabolite;
prodrug |
| 1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose | [no description available] | medium | 1 | 0 | gallate ester;
galloyl beta-D-glucose | anti-inflammatory agent;
antineoplastic agent;
geroprotector;
hepatoprotective agent;
plant metabolite;
radiation protective agent;
radical scavenger |
| vanitiolide | [no description available] | medium | 1 | 0 | methoxybenzenes;
phenols | |
| lopinavir | [no description available] | medium | 1 | 0 | amphetamines;
dicarboxylic acid diamide | anticoronaviral agent;
antiviral drug;
HIV protease inhibitor |
| zpck | [no description available] | medium | 1 | 0 | | |
| tingenone | [no description available] | medium | 1 | 0 | | |
| tanshinone | [no description available] | medium | 1 | 0 | abietane diterpenoid | anticoronaviral agent |
| celastrol | [no description available] | medium | 1 | 0 | monocarboxylic acid;
pentacyclic triterpenoid | anti-inflammatory drug;
antineoplastic agent;
antioxidant;
EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor;
Hsp90 inhibitor;
metabolite |
| moxifloxacin | [no description available] | medium | 1 | 0 | aromatic ether;
cyclopropanes;
fluoroquinolone antibiotic;
pyrrolidinopiperidine;
quinolinemonocarboxylic acid;
quinolone antibiotic;
quinolone | antibacterial drug |
| celastrol methyl ester | [no description available] | medium | 1 | 0 | carboxylic ester | |
| miltirone | [no description available] | medium | 1 | 0 | abietane diterpenoid | |
| cryptotanshinone | [no description available] | medium | 1 | 0 | abietane diterpenoid | anticoronaviral agent |
| tanshinone ii a | [no description available] | medium | 1 | 0 | abietane diterpenoid | |
| 2-phenyl-1,2-benzisothiazol-3-(2h)-one | [no description available] | medium | 1 | 0 | | |
| carboxyebselen | [no description available] | medium | 1 | 0 | | |
| darunavir | [no description available] | medium | 1 | 0 | carbamate ester;
furofuran;
sulfonamide | antiviral drug;
HIV protease inhibitor |
| 1-methylpropyl-2-imidazolyl disulfide | [no description available] | medium | 1 | 0 | imidazoles | |
| abacavir | [no description available] | medium | 1 | 0 | 2,6-diaminopurines | antiviral drug;
drug allergen;
HIV-1 reverse transcriptase inhibitor |
| ferruginol | [no description available] | medium | 1 | 0 | abietane diterpenoid;
carbotricyclic compound;
meroterpenoid;
phenols | antibacterial agent;
antineoplastic agent;
plant metabolite;
protective agent |
| isopimaric acid | [no description available] | medium | 1 | 0 | carbotricyclic compound;
diterpenoid;
monocarboxylic acid | |
| acetylleucyl-leucyl-norleucinal | [no description available] | medium | 1 | 0 | aldehyde;
tripeptide | cysteine protease inhibitor |
| benzyloxycarbonylleucyl-leucyl-leucine aldehyde | [no description available] | medium | 1 | 0 | amino aldehyde;
carbamate ester;
tripeptide | proteasome inhibitor |
| tenofovir | [no description available] | medium | 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] | medium | 1 | 0 | indolecarboxamide | anticoronaviral agent |
| 1-(4-Methoxyphenyl)-2-nitroethylene | [no description available] | medium | 1 | 0 | methoxybenzenes | |
| curcumin | [no description available] | medium | 1 | 0 | aromatic ether;
beta-diketone;
diarylheptanoid;
enone;
polyphenol | anti-inflammatory agent;
antifungal agent;
antineoplastic agent;
biological pigment;
contraceptive drug;
dye;
EC 1.1.1.205 (IMP dehydrogenase) inhibitor;
EC 1.1.1.21 (aldehyde reductase) inhibitor;
EC 1.1.1.25 (shikimate dehydrogenase) inhibitor;
EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor;
EC 1.8.1.9 (thioredoxin reductase) inhibitor;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor;
EC 3.5.1.98 (histone deacetylase) inhibitor;
flavouring agent;
food colouring;
geroprotector;
hepatoprotective agent;
immunomodulator;
iron chelator;
ligand;
lipoxygenase inhibitor;
metabolite;
neuroprotective agent;
nutraceutical;
radical scavenger |
| chlorogenic acid | [no description available] | medium | 1 | 0 | cinnamate ester;
tannin | food component;
plant metabolite |
| 5-(4-Chloro-benzenesulfonyl)-pyrimidine-2,4-diamine | [no description available] | medium | 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] | medium | 1 | 0 | acetylenic compound;
furans;
organofluorine compound;
thioester;
triazoles | |
| telaprevir | [no description available] | medium | 1 | 0 | cyclopentapyrrole;
cyclopropanes;
oligopeptide;
pyrazines | antiviral drug;
hepatitis C protease inhibitor;
peptidomimetic |
| N-(4-Butan-2-ylphenyl)-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide | [no description available] | medium | 1 | 0 | aromatic amide;
furans | anticoronaviral agent |
| 8-(Trifluoromethyl)-9H-purin-6-amine | [no description available] | medium | 1 | 0 | 6-aminopurines | anticoronaviral agent |
| 4-benzyl-2-methyl-1,2,4-thiadiazolidine-3,5-dione | [no description available] | medium | 1 | 0 | benzenes;
thiadiazolidine | anti-inflammatory agent;
antineoplastic agent;
apoptosis inducer;
EC 2.7.11.26 (tau-protein kinase) inhibitor;
neuroprotective agent |
| sitagliptin | [no description available] | medium | 1 | 0 | triazolopyrazine;
trifluorobenzene | EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor;
environmental contaminant;
hypoglycemic agent;
serine proteinase inhibitor;
xenobiotic |
| ginkgetin | [no description available] | medium | 1 | 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 |
| apigenin | [no description available] | medium | 1 | 0 | trihydroxyflavone | antineoplastic agent;
metabolite |
| luteolin | [no description available] | medium | 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 |
| amentoflavone | [no description available] | medium | 1 | 0 | biflavonoid;
hydroxyflavone;
ring assembly | angiogenesis inhibitor;
antiviral agent;
cathepsin B inhibitor;
P450 inhibitor;
plant metabolite |
| baicalein | [no description available] | medium | 1 | 0 | trihydroxyflavone | angiogenesis inhibitor;
anti-inflammatory agent;
antibacterial agent;
anticoronaviral agent;
antifungal agent;
antineoplastic agent;
antioxidant;
apoptosis inducer;
EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor;
EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor;
EC 3.4.21.26 (prolyl oligopeptidase) inhibitor;
EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor;
EC 4.1.1.17 (ornithine decarboxylase) inhibitor;
ferroptosis inhibitor;
geroprotector;
hormone antagonist;
plant metabolite;
prostaglandin antagonist;
radical scavenger |
| sciadopitysin | [no description available] | medium | 1 | 0 | biflavonoid;
hydroxyflavone;
methoxyflavone;
ring assembly | bone density conservation agent;
platelet aggregation inhibitor |
| scutellarein | [no description available] | medium | 1 | 0 | tetrahydroxyflavone | metabolite |
| benzyloxycarbonyl-phe-ala-fluormethylketone | [no description available] | medium | 1 | 0 | | |
| bilobetin | [no description available] | medium | 1 | 0 | flavonoid oligomer | |
| indinavir sulfate | [no description available] | medium | 1 | 0 | dicarboxylic acid diamide;
N-(2-hydroxyethyl)piperazine;
piperazinecarboxamide | HIV protease inhibitor |
| cinanserin | [no description available] | medium | 1 | 0 | aryl sulfide;
cinnamamides;
secondary carboxamide;
tertiary amino compound | anticoronaviral agent;
antiviral agent;
EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor |
| 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 | [no description available] | medium | 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] | medium | 1 | 0 | dipeptide | anticoronaviral agent |
| mdl 201053 | [no description available] | medium | 1 | 0 | | |
| 5-Chloro-3-pyridinyl 2-furoate | [no description available] | medium | 1 | 0 | carboxylic ester | anticoronaviral agent |
| benzyloxycarbonyl-isoleucyl-glutamyl(o-tert-butyl)-alanyl-leucinal | [no description available] | medium | 1 | 0 | | |
| n-(3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl)-3-(2-((((1,1-dimethylethyl)amino)carbonyl)amino)-3,3-dimethyl-1-oxobutyl)-6,6-dimethyl-3-azabicyclo(3.1.0)hexan-2-carboxamide | [no description available] | medium | 1 | 0 | tripeptide;
ureas | antiviral drug;
hepatitis C protease inhibitor;
peptidomimetic |
| triptohypol C | [no description available] | medium | 1 | 0 | benzenediols;
monocarboxylic acid;
pentacyclic triterpenoid | apoptosis inducer;
plant metabolite |
| 2-(4-chlorophenyl)-1,2-benzothiazol-3-one | [no description available] | medium | 1 | 0 | benzothiazoles | |
| np 031112 | [no description available] | medium | 1 | 0 | benzenes;
naphthalenes;
thiadiazolidine | anti-inflammatory agent;
apoptosis inducer;
EC 2.7.11.26 (tau-protein kinase) inhibitor;
neuroprotective agent |
| Dihydrotanshinone I | [no description available] | medium | 1 | 0 | abietane diterpenoid | anticoronaviral agent |
| mk-0893 | [no description available] | medium | 1 | 0 | | |
| Benzotriazol-1-yl 1H-indole-5-carboxylate | [no description available] | medium | 1 | 0 | indolyl carboxylic acid | anticoronaviral agent |
| tannins | [no description available] | medium | 1 | 0 | tannin | |
| oritavancin | [no description available] | medium | 1 | 0 | disaccharide derivative;
glycopeptide;
semisynthetic derivative | antibacterial drug;
antimicrobial agent |
| 5-Bromopyridin-3-yl furan-2-carboxylate | [no description available] | medium | 1 | 0 | carboxylic ester | anticoronaviral agent |
| (5-Chloropyridin-3-yl) 1H-indole-5-carboxylate | [no description available] | medium | 1 | 0 | indolyl carboxylic acid | anticoronaviral agent |
| 5-Chloropyridin-3-yl 1H-indole-2-carboxylate | [no description available] | medium | 1 | 0 | indolyl carboxylic acid | anticoronaviral agent |
| phenylmercuric acetate | [no description available] | medium | 1 | 0 | arylmercury compound;
benzenes | |
| thimerosal | [no description available] | medium | 1 | 0 | alkylmercury compound | antifungal drug;
antiseptic drug;
disinfectant;
drug allergen |
| (5-Chloropyridin-3-yl) 1H-indole-4-carboxylate | [no description available] | medium | 1 | 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] | medium | 1 | 0 | dipeptide | anticoronaviral agent |
| amg-837 | [no description available] | medium | 1 | 0 | | |
| N-[(1R)-2-(tert-butylamino)-2-oxo-1-(3-pyridinyl)ethyl]-N-(4-tert-butylphenyl)-2-furancarboxamide | [no description available] | medium | 1 | 0 | aromatic amide;
furans | |
| bictegravir | [no description available] | medium | 1 | 0 | monocarboxylic acid amide;
organic heterotetracyclic compound;
secondary carboxamide;
trifluorobenzene | HIV-1 integrase inhibitor |
| sildenafil | [no description available] | medium | 1 | 0 | piperazines;
pyrazolopyrimidine;
sulfonamide | EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor;
vasodilator agent |
| 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 | [no description available] | medium | 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 | [no description available] | medium | 1 | 0 | aldehyde;
indolecarboxamide;
monofluorobenzenes;
oligopeptide;
pyrrolidin-2-ones;
secondary carboxamide | anticoronaviral agent;
EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor |
| carbostyril | [no description available] | medium | 8 | 0 | monohydroxyquinoline;
quinolone | bacterial xenobiotic metabolite |
| levamisole | [no description available] | medium | 1 | 0 | 6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole | antinematodal drug;
antirheumatic drug;
EC 3.1.3.1 (alkaline phosphatase) inhibitor;
immunological adjuvant;
immunomodulator |
| pentamidine | [no description available] | medium | 1 | 0 | aromatic ether;
carboxamidine;
diether | anti-inflammatory agent;
antifungal agent;
calmodulin antagonist;
chemokine receptor 5 antagonist;
EC 2.3.1.48 (histone acetyltransferase) inhibitor;
NMDA receptor antagonist;
S100 calcium-binding protein B inhibitor;
trypanocidal drug;
xenobiotic |
| dicumarol | [no description available] | medium | 1 | 0 | hydroxycoumarin | anticoagulant;
EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor;
Hsp90 inhibitor;
vitamin K antagonist |
| naphthoquinones | [no description available] | medium | 2 | 0 | | |
| 2,3-bis(2-hydroxyethylsulfanyl)-(1,4)naphthoquinone | [no description available] | medium | 2 | 0 | | |
| purvalanol a | [no description available] | medium | 1 | 0 | purvalanol | |
| alsterpaullone | [no description available] | medium | 1 | 0 | C-nitro compound;
caprolactams;
organic heterotetracyclic compound | anti-HIV-1 agent;
antineoplastic agent;
apoptosis inducer;
EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor;
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor;
EC 2.7.11.26 (tau-protein kinase) inhibitor |
| penicillamine | [no description available] | medium | 1 | 0 | non-proteinogenic alpha-amino acid;
penicillamine | antirheumatic drug;
chelator;
copper chelator;
drug allergen |
| s-nitro-n-acetylpenicillamine | [no description available] | medium | 1 | 0 | | |
| thiazoles | [no description available] | medium | 1 | 0 | 1,3-thiazoles;
mancude organic heteromonocyclic parent;
monocyclic heteroarene | |
| huperzine a | [no description available] | low | 0 | 0 | quinolone | |
| carteolol | [no description available] | low | 0 | 0 | quinolone;
secondary alcohol | anti-arrhythmia drug;
antiglaucoma drug;
antihypertensive agent;
beta-adrenergic antagonist;
sympatholytic agent |
| ciprofloxacin | [no description available] | low | 0 | 0 | aminoquinoline;
cyclopropanes;
fluoroquinolone antibiotic;
N-arylpiperazine;
quinolinemonocarboxylic acid;
quinolone antibiotic;
quinolone;
zwitterion | antibacterial drug;
antiinfective agent;
antimicrobial agent;
DNA synthesis inhibitor;
EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor;
environmental contaminant;
topoisomerase IV inhibitor;
xenobiotic |
| lomefloxacin | [no description available] | low | 0 | 0 | fluoroquinolone antibiotic;
N-arylpiperazine;
quinolinemonocarboxylic acid;
quinolone antibiotic;
quinolone | antimicrobial agent;
antitubercular agent;
photosensitizing agent |
| norfloxacin | [no description available] | low | 0 | 0 | fluoroquinolone antibiotic;
N-arylpiperazine;
quinolinemonocarboxylic acid;
quinolone antibiotic;
quinolone | antibacterial drug;
DNA synthesis inhibitor;
environmental contaminant;
xenobiotic |
| streptonigrin | [no description available] | low | 0 | 0 | pyridines;
quinolone | antimicrobial agent;
antineoplastic agent |
| gatifloxacin | [no description available] | low | 0 | 0 | N-arylpiperazine;
organofluorine compound;
quinolinemonocarboxylic acid;
quinolone antibiotic;
quinolone | antiinfective agent;
antimicrobial agent;
EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor |
| pefloxacin | [no description available] | low | 0 | 0 | fluoroquinolone antibiotic;
monocarboxylic acid;
N-alkylpiperazine;
N-arylpiperazine;
quinolone antibiotic;
quinolone | antibacterial drug;
antiinfective agent;
DNA synthesis inhibitor |
| difloxacin | [no description available] | low | 0 | 0 | fluoroquinolone antibiotic;
monocarboxylic acid;
monofluorobenzenes;
N-alkylpiperazine;
N-arylpiperazine;
quinolone antibiotic;
quinolone | antibacterial drug;
Mycoplasma genitalium metabolite |
| temafloxacin | [no description available] | low | 0 | 0 | amino acid;
monocarboxylic acid;
N-arylpiperazine;
organofluorine compound;
quinolone antibiotic;
quinolone;
secondary amino compound;
tertiary amino compound | |
| sparfloxacin | [no description available] | low | 0 | 0 | fluoroquinolone antibiotic;
N-arylpiperazine;
quinolinemonocarboxylic acid;
quinolone antibiotic;
quinolone | |
| aripiprazole | [no description available] | low | 0 | 0 | aromatic ether;
delta-lactam;
dichlorobenzene;
N-alkylpiperazine;
N-arylpiperazine;
quinolone | drug metabolite;
H1-receptor antagonist;
second generation antipsychotic;
serotonergic agonist |
| 4-methylquinolin-2(1H)-one | [no description available] | low | 0 | 0 | quinolone | |
| 4-hydroxyquinoline | [no description available] | low | 0 | 0 | monohydroxyquinoline;
quinolone | |
| enrofloxacin | [no description available] | low | 0 | 0 | cyclopropanes;
N-alkylpiperazine;
N-arylpiperazine;
organofluorine compound;
quinolinemonocarboxylic acid;
quinolone | antibacterial agent;
antimicrobial agent;
antineoplastic agent |
| hei 712 | [no description available] | low | 0 | 0 | organofluorine compound;
quinolone | |
| 2,8-dihydroxyquinoline | [no description available] | low | 0 | 0 | dihydroxyquinoline;
monohydroxyquinoline;
quinolone | |
| diazaquinomycin a | [no description available] | low | 0 | 0 | quinolone | |
| oxociprofloxacin | [no description available] | low | 0 | 0 | cyclopropanes;
N-arylpiperazine;
piperazinone;
quinolinemonocarboxylic acid;
quinolone | drug metabolite |
| bay-s 9435 | [no description available] | low | 0 | 0 | cyclopropanes;
fluoroquinolone antibiotic;
N-arylpiperazine;
organosulfonic acid;
quinolinemonocarboxylic acid;
quinolone antibiotic;
quinolone | drug metabolite;
human urinary metabolite |
| my 12-62c | [no description available] | low | 0 | 0 | monohydroxyquinoline;
quinolone | antibacterial agent;
iron chelator;
metabolite;
signalling molecule |
| n-methylcorydaldine | [no description available] | low | 0 | 0 | quinolone | metabolite |
| 3-hydroxyquinolin-2(1h)-one | [no description available] | low | 0 | 0 | hydroxyquinoline;
quinolone | |
| 2-heptyl-3-hydroxy-4-quinolone | [no description available] | low | 0 | 0 | quinolone | signalling molecule |
| jtk-303 | [no description available] | low | 0 | 0 | aromatic ether;
monochlorobenzenes;
organofluorine compound;
quinolinemonocarboxylic acid;
quinolone | HIV-1 integrase inhibitor |
| 7-hydroxy-4-methyl-1H-quinolin-2-one | [no description available] | low | 0 | 0 | hydroxyquinoline;
quinolone | |
| aurachin c | [no description available] | low | 0 | 0 | C-type aurachin;
hydroxylamines;
organic heterobicyclic compound;
quinolone | antibacterial agent;
bacterial metabolite;
EC 1.8.5.4 (sulfide:quinone reductase) inhibitor |
| indacaterol | [no description available] | low | 0 | 0 | indanes;
monohydroxyquinoline;
quinolone;
secondary alcohol;
secondary amino compound | beta-adrenergic agonist;
bronchodilator agent |
| finafloxacin | [no description available] | low | 0 | 0 | cyclopropanes;
monocarboxylic acid;
nitrile;
organofluorine compound;
quinolone;
secondary amino compound;
tertiary amino compound | antibacterial drug;
antimicrobial agent |
| aripiprazole lauroxil | [no description available] | low | 0 | 0 | aromatic ether;
delta-lactam;
dichlorobenzene;
dodecanoate ester;
N-alkylpiperazine;
N-arylpiperazine;
quinolone | H1-receptor antagonist;
prodrug;
second generation antipsychotic;
serotonergic agonist |
| 3-benzyl-4-hydroxyquinolin-2(1H)-one | [no description available] | low | 0 | 0 | hydroxyquinoline;
quinolone | |
| 2,4-dihydroxyquinoline | [no description available] | low | 0 | 0 | heteroaryl hydroxy compound;
quinolone | |
| 6-chloro-4-hydroxy-3-(phenylmethyl)-1H-quinolin-2-one | [no description available] | low | 0 | 0 | hydroxyquinoline;
quinolone | |
| 7-chloro-3-[cyclopropyl(oxo)methyl]-4-hydroxy-1H-quinolin-2-one | [no description available] | low | 0 | 0 | hydroxyquinoline;
quinolone | |
| as 1842856 | [no description available] | low | 0 | 0 | organofluorine compound;
primary amino compound;
quinolinemonocarboxylic acid;
quinolone;
secondary amino compound;
tertiary amino compound | anti-obesity agent;
antineoplastic agent;
apoptosis inducer;
autophagy inhibitor;
forkhead box protein O1 inhibitor;
hypoglycemic agent |