| Substance | Description | Relationhip Strength | Studies | Trials | Classes | Roles |
|---|
| aminolevulinic acid | [no description available] | medium | 1 | 0 | 4-oxo monocarboxylic acid;
amino acid zwitterion;
delta-amino acid | antineoplastic agent;
dermatologic drug;
Escherichia coli metabolite;
human metabolite;
mouse metabolite;
photosensitizing agent;
plant metabolite;
prodrug;
Saccharomyces cerevisiae metabolite |
| coumarin | [no description available] | medium | 1 | 0 | coumarins | fluorescent dye;
human metabolite;
plant metabolite |
| salicylic acid | [no description available] | medium | 1 | 0 | monohydroxybenzoic acid | algal metabolite;
antifungal agent;
antiinfective agent;
EC 1.11.1.11 (L-ascorbate peroxidase) inhibitor;
keratolytic drug;
plant hormone;
plant metabolite |
| thioctic acid | [no description available] | medium | 1 | 0 | dithiolanes;
heterocyclic fatty acid;
thia fatty acid | fundamental metabolite;
geroprotector |
| picolinic acid | [no description available] | medium | 1 | 0 | pyridinemonocarboxylic acid | human metabolite;
MALDI matrix material |
| thiamine | [no description available] | medium | 1 | 0 | primary alcohol;
vitamin B1 | Escherichia coli metabolite;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite |
| 3-aminobenzamide | [no description available] | medium | 1 | 0 | benzamides;
substituted aniline | EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor |
| pleconaril | [no description available] | medium | 1 | 0 | | |
| 4-(2-aminoethyl)benzenesulfonylfluoride | [no description available] | medium | 1 | 0 | | |
| phenytoin | [no description available] | medium | 1 | 0 | imidazolidine-2,4-dione | anticonvulsant;
drug allergen;
sodium channel blocker;
teratogenic agent |
| acetazolamide | [no description available] | medium | 1 | 0 | monocarboxylic acid amide;
sulfonamide;
thiadiazoles | anticonvulsant;
diuretic;
EC 4.2.1.1 (carbonic anhydrase) inhibitor |
| alprenolol | [no description available] | medium | 1 | 0 | secondary alcohol;
secondary amino compound | anti-arrhythmia drug;
antihypertensive agent;
beta-adrenergic antagonist;
sympatholytic agent |
| amantadine | [no description available] | medium | 1 | 0 | adamantanes;
primary aliphatic amine | analgesic;
antiparkinson drug;
antiviral drug;
dopaminergic agent;
NMDA receptor antagonist;
non-narcotic analgesic |
| 2-aminothiazole | [no description available] | medium | 1 | 0 | 1,3-thiazoles;
primary amino compound | |
| amodiaquine | [no description available] | medium | 1 | 0 | aminoquinoline;
organochlorine compound;
phenols;
secondary amino compound;
tertiary amino compound | anticoronaviral agent;
antimalarial;
drug allergen;
EC 2.1.1.8 (histamine N-methyltransferase) inhibitor;
non-steroidal anti-inflammatory drug;
prodrug |
| aspirin | [no description available] | medium | 1 | 0 | benzoic acids;
phenyl acetates;
salicylates | anticoagulant;
antipyretic;
cyclooxygenase 1 inhibitor;
cyclooxygenase 2 inhibitor;
drug allergen;
EC 1.1.1.188 (prostaglandin-F synthase) inhibitor;
geroprotector;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug;
plant activator;
platelet aggregation inhibitor;
prostaglandin antagonist;
teratogenic agent |
| baclofen | [no description available] | medium | 1 | 0 | amino acid zwitterion;
gamma-amino acid;
monocarboxylic acid;
monochlorobenzenes;
primary amino compound | central nervous system depressant;
GABA agonist;
muscle relaxant |
| benzamide | [no description available] | medium | 1 | 0 | benzamides | |
| camostat | [no description available] | medium | 1 | 0 | benzoate ester;
carboxylic ester;
diester;
guanidines;
tertiary carboxamide | anti-inflammatory agent;
anticoronaviral agent;
antifibrinolytic drug;
antihypertensive agent;
antineoplastic agent;
antiviral agent;
serine protease inhibitor |
| camphor, (+-)-isomer | [no description available] | medium | 1 | 0 | bornane monoterpenoid;
cyclic monoterpene ketone | plant metabolite |
| candesartan | [no description available] | medium | 1 | 0 | benzimidazolecarboxylic acid;
biphenylyltetrazole | angiotensin receptor antagonist;
antihypertensive agent;
environmental contaminant;
xenobiotic |
| cetylpyridinium | [no description available] | medium | 1 | 0 | pyridinium ion | |
| chloroxylenol | [no description available] | medium | 1 | 0 | monochlorobenzenes;
phenols | antiseptic drug;
disinfectant;
molluscicide |
| chlorpromazine | [no description available] | medium | 1 | 0 | organochlorine compound;
phenothiazines;
tertiary amine | anticoronaviral agent;
antiemetic;
dopaminergic antagonist;
EC 3.4.21.26 (prolyl oligopeptidase) inhibitor;
phenothiazine antipsychotic drug |
| ciprofibrate | [no description available] | medium | 1 | 0 | cyclopropanes;
monocarboxylic acid;
organochlorine compound | antilipemic drug |
| clomipramine | [no description available] | medium | 1 | 0 | dibenzoazepine | anticoronaviral agent;
antidepressant;
EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor;
serotonergic antagonist;
serotonergic drug;
serotonin uptake inhibitor |
| danthron | [no description available] | medium | 1 | 0 | dihydroxyanthraquinone | apoptosis inducer;
plant metabolite |
| deferiprone | [no description available] | medium | 1 | 0 | 4-pyridones | iron chelator;
protective agent |
| dipyridamole | [no description available] | medium | 1 | 0 | piperidines;
pyrimidopyrimidine;
tertiary amino compound;
tetrol | adenosine phosphodiesterase inhibitor;
EC 3.5.4.4 (adenosine deaminase) inhibitor;
platelet aggregation inhibitor;
vasodilator agent |
| 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 |
| valproic acid | [no description available] | medium | 1 | 0 | branched-chain fatty acid;
branched-chain saturated fatty acid | anticonvulsant;
antimanic drug;
EC 3.5.1.98 (histone deacetylase) inhibitor;
GABA agent;
neuroprotective agent;
psychotropic drug;
teratogenic agent |
| doxazosin | [no description available] | medium | 1 | 0 | aromatic amine;
benzodioxine;
monocarboxylic acid amide;
N-acylpiperazine;
N-arylpiperazine;
quinazolines | alpha-adrenergic antagonist;
antihyperplasia drug;
antihypertensive agent;
antineoplastic agent;
vasodilator agent |
| 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 |
| etidronate | [no description available] | medium | 1 | 0 | 1,1-bis(phosphonic acid) | antineoplastic agent;
bone density conservation agent;
chelator |
| 2-hexyloxybenzamide | [no description available] | medium | 1 | 0 | aromatic ether;
benzamides | antifungal agent |
| brl 42810 | [no description available] | medium | 1 | 0 | 2-aminopurines;
acetate ester | antiviral drug;
prodrug |
| fluphenazine | [no description available] | medium | 1 | 0 | N-alkylpiperazine;
organofluorine compound;
phenothiazines | anticoronaviral agent;
dopaminergic antagonist;
phenothiazine antipsychotic drug |
| fluorouracil | [no description available] | medium | 1 | 0 | nucleobase analogue;
organofluorine compound | antimetabolite;
antineoplastic agent;
environmental contaminant;
immunosuppressive agent;
radiosensitizing agent;
xenobiotic |
| gabexate | [no description available] | medium | 1 | 0 | benzoate ester | |
| glutaral | [no description available] | medium | 1 | 0 | dialdehyde | cross-linking reagent;
disinfectant;
fixative |
| fasudil | [no description available] | medium | 1 | 0 | isoquinolines;
N-sulfonyldiazepane | antihypertensive agent;
calcium channel blocker;
EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor;
geroprotector;
neuroprotective agent;
nootropic agent;
vasodilator agent |
| haloperidol | [no description available] | medium | 1 | 0 | aromatic ketone;
hydroxypiperidine;
monochlorobenzenes;
organofluorine compound;
tertiary alcohol | antidyskinesia agent;
antiemetic;
dopaminergic antagonist;
first generation antipsychotic;
serotonergic antagonist |
| miltefosine | [no description available] | medium | 1 | 0 | phosphocholines;
phospholipid | anti-inflammatory agent;
anticoronaviral agent;
antifungal agent;
antineoplastic agent;
antiprotozoal drug;
apoptosis inducer;
immunomodulator;
protein kinase inhibitor |
| hexylresorcinol | [no description available] | medium | 1 | 0 | resorcinols | |
| beta-thujaplicin | [no description available] | medium | 1 | 0 | cyclic ketone;
enol;
monoterpenoid | antibacterial agent;
antifungal agent;
antineoplastic agent;
antiplasmodial drug;
plant metabolite |
| hycanthone | [no description available] | medium | 1 | 0 | thioxanthenes | mutagen;
schistosomicide drug |
| hydrochlorothiazide | [no description available] | medium | 1 | 0 | benzothiadiazine;
organochlorine compound;
sulfonamide | antihypertensive agent;
diuretic;
environmental contaminant;
xenobiotic |
| hydroxyurea | [no description available] | medium | 1 | 0 | one-carbon compound;
ureas | antimetabolite;
antimitotic;
antineoplastic agent;
DNA synthesis inhibitor;
EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor;
genotoxin;
immunomodulator;
radical scavenger;
teratogenic agent |
| ibuprofen | [no description available] | medium | 1 | 0 | monocarboxylic acid | antipyretic;
cyclooxygenase 1 inhibitor;
cyclooxygenase 2 inhibitor;
drug allergen;
environmental contaminant;
geroprotector;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug;
radical scavenger;
xenobiotic |
| indomethacin | [no description available] | medium | 1 | 0 | aromatic ether;
indole-3-acetic acids;
monochlorobenzenes;
N-acylindole | analgesic;
drug metabolite;
EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor;
environmental contaminant;
gout suppressant;
non-steroidal anti-inflammatory drug;
xenobiotic metabolite;
xenobiotic |
| avapro | [no description available] | medium | 1 | 0 | azaspiro compound;
biphenylyltetrazole | angiotensin receptor antagonist;
antihypertensive agent;
environmental contaminant;
xenobiotic |
| itraconazole | [no description available] | medium | 1 | 0 | piperazines | |
| kojic acid | [no description available] | medium | 1 | 0 | 4-pyranones;
enol;
primary alcohol | Aspergillus metabolite;
EC 1.10.3.1 (catechol oxidase) inhibitor;
EC 1.10.3.2 (laccase) inhibitor;
EC 1.13.11.24 (quercetin 2,3-dioxygenase) inhibitor;
EC 1.14.18.1 (tyrosinase) inhibitor;
EC 1.4.3.3 (D-amino-acid oxidase) inhibitor;
NF-kappaB inhibitor;
skin lightening agent |
| lapachol | [no description available] | medium | 1 | 0 | | |
| loperamide | [no description available] | medium | 1 | 0 | monocarboxylic acid amide;
monochlorobenzenes;
piperidines;
tertiary alcohol | anticoronaviral agent;
antidiarrhoeal drug;
mu-opioid receptor agonist |
| loratadine | [no description available] | medium | 1 | 0 | benzocycloheptapyridine;
ethyl ester;
N-acylpiperidine;
organochlorine compound;
tertiary carboxamide | anti-allergic agent;
cholinergic antagonist;
geroprotector;
H1-receptor antagonist |
| losartan | [no description available] | medium | 1 | 0 | biphenylyltetrazole;
imidazoles | angiotensin receptor antagonist;
anti-arrhythmia drug;
antihypertensive agent;
endothelin receptor antagonist |
| 4-(dimethylamino)-n-(7-(hydroxyamino)-7-oxoheptyl)benzamide | [no description available] | medium | 1 | 0 | benzamides;
hydroxamic acid;
secondary carboxamide;
tertiary amino compound | antineoplastic agent;
apoptosis inducer;
EC 3.5.1.98 (histone deacetylase) inhibitor |
| mafenide | [no description available] | medium | 1 | 0 | aromatic amine | |
| methazolamide | [no description available] | medium | 1 | 0 | sulfonamide;
thiadiazoles | |
| methocarbamol | [no description available] | medium | 1 | 0 | aromatic ether;
carbamate ester;
secondary alcohol | |
| 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 |
| ethylmaleimide | [no description available] | medium | 1 | 0 | maleimides | anticoronaviral agent;
EC 1.3.1.8 [acyl-CoA dehydrogenase (NADP(+))] inhibitor;
EC 2.1.1.122 [(S)-tetrahydroprotoberberine N-methyltransferase] inhibitor;
EC 2.7.1.1 (hexokinase) inhibitor |
| nabumetone | [no description available] | medium | 1 | 0 | methoxynaphthalene;
methyl ketone | cyclooxygenase 2 inhibitor;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug;
prodrug |
| nafamostat | [no description available] | medium | 1 | 0 | benzoic acids;
guanidines | |
| nevirapine | [no description available] | medium | 1 | 0 | cyclopropanes;
dipyridodiazepine | antiviral drug;
HIV-1 reverse transcriptase inhibitor |
| omeprazole | [no description available] | medium | 1 | 0 | aromatic ether;
benzimidazoles;
pyridines;
sulfoxide | |
| osalmide | [no description available] | medium | 1 | 0 | organic molecular entity | |
| oxethazaine | [no description available] | medium | 1 | 0 | amino acid amide | |
| palmidrol | [no description available] | medium | 1 | 0 | endocannabinoid;
N-(long-chain-acyl)ethanolamine;
N-(saturated fatty acyl)ethanolamine | anti-inflammatory drug;
anticonvulsant;
antihypertensive agent;
neuroprotective agent |
| papaverine | [no description available] | medium | 1 | 0 | benzylisoquinoline alkaloid;
dimethoxybenzene;
isoquinolines | antispasmodic drug;
vasodilator agent |
| pentoxifylline | [no description available] | medium | 1 | 0 | oxopurine | |
| perhexiline | [no description available] | medium | 1 | 0 | piperidines | cardiovascular drug |
| phenazopyridine | [no description available] | medium | 1 | 0 | diaminopyridine;
monoazo compound | anticoronaviral agent;
carcinogenic agent;
local anaesthetic;
non-narcotic analgesic |
| 4-phenylbutyric acid | [no description available] | medium | 1 | 0 | monocarboxylic acid | antineoplastic agent;
apoptosis inducer;
EC 3.5.1.98 (histone deacetylase) inhibitor;
prodrug |
| phenylmethylsulfonyl fluoride | [no description available] | medium | 1 | 0 | acyl fluoride | serine proteinase inhibitor |
| pimobendan | [no description available] | medium | 1 | 0 | benzimidazoles;
pyridazinone | cardiotonic drug;
EC 3.1.4.* (phosphoric diester hydrolase) inhibitor;
vasodilator agent |
| pj-34 | [no description available] | medium | 1 | 0 | phenanthridines;
secondary carboxamide;
tertiary amino compound | angiogenesis inhibitor;
anti-inflammatory agent;
antiatherosclerotic agent;
antineoplastic agent;
apoptosis inducer;
cardioprotective agent;
EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor;
neuroprotective agent |
| praziquantel | [no description available] | medium | 1 | 0 | isoquinolines | |
| probenecid | [no description available] | medium | 1 | 0 | benzoic acids;
sulfonamide | uricosuric drug |
| probucol | [no description available] | medium | 1 | 0 | dithioketal;
polyphenol | anti-inflammatory drug;
anticholesteremic drug;
antilipemic drug;
antioxidant;
cardiovascular drug |
| promazine | [no description available] | medium | 1 | 0 | phenothiazines;
tertiary amine | antiemetic;
dopaminergic antagonist;
EC 3.4.21.26 (prolyl oligopeptidase) inhibitor;
H1-receptor antagonist;
muscarinic antagonist;
phenothiazine antipsychotic drug;
serotonergic antagonist |
| promethazine | [no description available] | medium | 1 | 0 | phenothiazines;
tertiary amine | anti-allergic agent;
anticoronaviral agent;
antiemetic;
antipruritic drug;
H1-receptor antagonist;
local anaesthetic;
sedative |
| propranolol | [no description available] | medium | 1 | 0 | naphthalenes;
propanolamine;
secondary amine | anti-arrhythmia drug;
antihypertensive agent;
anxiolytic drug;
beta-adrenergic antagonist;
environmental contaminant;
human blood serum metabolite;
vasodilator agent;
xenobiotic |
| rimantadine | [no description available] | medium | 1 | 0 | alkylamine | |
| rolipram | [no description available] | medium | 1 | 0 | pyrrolidin-2-ones | antidepressant;
EC 3.1.4.* (phosphoric diester hydrolase) inhibitor |
| scriptaid | [no description available] | medium | 1 | 0 | isoquinolines | |
| sebacic acid | [no description available] | medium | 1 | 0 | alpha,omega-dicarboxylic acid;
dicarboxylic fatty acid | human metabolite;
plant metabolite |
| fenofibrate | [no description available] | medium | 1 | 0 | benzochromenone;
delta-lactone;
naphtho-alpha-pyrone | platelet aggregation inhibitor;
Sir2 inhibitor |
| imatinib | [no description available] | medium | 1 | 0 | aromatic amine;
benzamides;
N-methylpiperazine;
pyridines;
pyrimidines | antineoplastic agent;
apoptosis inducer;
tyrosine kinase inhibitor |
| suprofen | [no description available] | medium | 1 | 0 | aromatic ketone;
monocarboxylic acid;
thiophenes | antirheumatic drug;
drug allergen;
EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug;
peripheral nervous system drug |
| thalidomide | [no description available] | medium | 1 | 0 | phthalimides;
piperidones | |
| ticlopidine | [no description available] | medium | 1 | 0 | monochlorobenzenes;
thienopyridine | anticoagulant;
fibrin modulating drug;
hematologic agent;
P2Y12 receptor antagonist;
platelet aggregation inhibitor |
| triamterene | [no description available] | medium | 1 | 0 | pteridines | diuretic;
sodium channel blocker |
| trifluoperazine | [no description available] | medium | 1 | 0 | N-alkylpiperazine;
N-methylpiperazine;
organofluorine compound;
phenothiazines | antiemetic;
calmodulin antagonist;
dopaminergic antagonist;
EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor;
EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor;
phenothiazine antipsychotic drug |
| triflupromazine | [no description available] | medium | 1 | 0 | organofluorine compound;
phenothiazines;
tertiary amine | anticoronaviral agent;
antiemetic;
dopaminergic antagonist;
first generation antipsychotic |
| trigonelline | [no description available] | medium | 1 | 0 | alkaloid;
iminium betaine | food component;
human urinary metabolite;
plant metabolite |
| trimethobenzamide | [no description available] | medium | 1 | 0 | benzamides;
tertiary amino compound | antiemetic |
| trimethoprim | [no description available] | medium | 1 | 0 | aminopyrimidine;
methoxybenzenes | antibacterial drug;
diuretic;
drug allergen;
EC 1.5.1.3 (dihydrofolate reductase) inhibitor;
environmental contaminant;
xenobiotic |
| tyrphostin a9 | [no description available] | medium | 1 | 0 | alkylbenzene | geroprotector |
| delavirdine | [no description available] | medium | 1 | 0 | aminopyridine;
indolecarboxamide;
N-acylpiperazine;
sulfonamide | antiviral drug;
HIV-1 reverse transcriptase inhibitor |
| vesnarinone | [no description available] | medium | 1 | 0 | organic molecular entity | |
| idoxuridine | [no description available] | medium | 1 | 0 | organoiodine compound;
pyrimidine 2'-deoxyribonucleoside | antiviral drug;
DNA synthesis inhibitor |
| chloramphenicol | [no description available] | medium | 1 | 0 | C-nitro compound;
carboxamide;
diol;
organochlorine compound | antibacterial drug;
antimicrobial agent;
Escherichia coli metabolite;
geroprotector;
Mycoplasma genitalium metabolite;
protein synthesis inhibitor |
| lysine | [no description available] | medium | 1 | 0 | aspartate family amino acid;
L-alpha-amino acid zwitterion;
L-alpha-amino acid;
lysine;
organic molecular entity;
proteinogenic amino acid | algal metabolite;
anticonvulsant;
Escherichia coli metabolite;
human metabolite;
micronutrient;
mouse metabolite;
nutraceutical;
plant metabolite;
Saccharomyces cerevisiae metabolite |
| phenylethyl alcohol | [no description available] | medium | 1 | 0 | benzenes;
primary alcohol | Aspergillus metabolite;
fragrance;
plant growth retardant;
plant metabolite;
Saccharomyces cerevisiae metabolite |
| zoxazolamine | [no description available] | medium | 1 | 0 | benzoxazole | |
| cycloheximide | [no description available] | medium | 1 | 0 | antibiotic fungicide;
cyclic ketone;
dicarboximide;
piperidine antibiotic;
piperidones;
secondary alcohol | anticoronaviral agent;
bacterial metabolite;
ferroptosis inhibitor;
neuroprotective agent;
protein synthesis inhibitor |
| ficusin | [no description available] | medium | 1 | 0 | psoralens | plant metabolite |
| tubercidin | [no description available] | medium | 1 | 0 | antibiotic antifungal agent;
N-glycosylpyrrolopyrimidine;
ribonucleoside | antimetabolite;
antineoplastic agent;
bacterial metabolite |
| trifluridine | [no description available] | medium | 1 | 0 | nucleoside analogue;
organofluorine compound;
pyrimidine 2'-deoxyribonucleoside | antimetabolite;
antineoplastic agent;
antiviral drug;
EC 2.1.1.45 (thymidylate synthase) inhibitor |
| 9,10-anthraquinone | [no description available] | medium | 1 | 0 | anthraquinone | |
| salicylanilide | [no description available] | medium | 1 | 0 | benzanilide fungicide;
salicylamides;
salicylanilides | |
| gramine | [no description available] | medium | 1 | 0 | aminoalkylindole;
indole alkaloid;
tertiary amino compound | antibacterial agent;
antiviral agent;
plant metabolite;
serotonergic antagonist |
| aminacrine | [no description available] | medium | 1 | 0 | aminoacridines;
primary amino compound | acid-base indicator;
antiinfective agent;
antiseptic drug;
fluorescent dye;
MALDI matrix material;
mutagen |
| methyl gallate | [no description available] | medium | 1 | 0 | gallate ester | anti-inflammatory agent;
antioxidant;
plant metabolite |
| monobenzone | [no description available] | medium | 1 | 0 | benzyl ether | allergen;
dermatologic drug;
melanin synthesis inhibitor |
| ditiocarb | [no description available] | medium | 1 | 0 | dithiocarbamic acids | chelator;
copper chelator |
| catechin | [no description available] | medium | 1 | 0 | catechin | antioxidant;
plant metabolite |
| azacitidine | [no description available] | medium | 1 | 0 | N-glycosyl-1,3,5-triazine;
nucleoside analogue | antineoplastic agent |
| lucanthone | [no description available] | medium | 1 | 0 | thioxanthenes | adjuvant;
antineoplastic agent;
EC 5.99.1.2 (DNA topoisomerase) inhibitor;
EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor;
mutagen;
photosensitizing agent;
prodrug;
schistosomicide drug |
| cepharanthine | [no description available] | medium | 1 | 0 | bisbenzylisoquinoline alkaloid;
isoquinolines | |
| aloe emodin | [no description available] | medium | 1 | 0 | aromatic primary alcohol;
dihydroxyanthraquinone | antineoplastic agent;
plant metabolite |
| chrysophanic acid | [no description available] | medium | 1 | 0 | dihydroxyanthraquinone | anti-inflammatory agent;
antiviral agent;
plant metabolite |
| emetine | [no description available] | medium | 1 | 0 | isoquinoline alkaloid;
pyridoisoquinoline | antiamoebic agent;
anticoronaviral agent;
antiinfective agent;
antimalarial;
antineoplastic agent;
antiprotozoal drug;
antiviral agent;
autophagy inhibitor;
emetic;
expectorant;
plant metabolite;
protein synthesis inhibitor |
| osthol | [no description available] | medium | 1 | 0 | botanical anti-fungal agent;
coumarins | metabolite |
| flavanone | [no description available] | medium | 1 | 0 | flavanones | |
| phloretic acid | [no description available] | medium | 1 | 0 | hydroxy monocarboxylic acid | plant metabolite |
| oleanolic acid | [no description available] | medium | 1 | 0 | hydroxy monocarboxylic acid;
pentacyclic triterpenoid | plant metabolite |
| angelicin | [no description available] | medium | 1 | 0 | furanocoumarin | |
| diperodon | [no description available] | medium | 1 | 0 | carbamate ester | |
| megestrol acetate | [no description available] | medium | 1 | 0 | 20-oxo steroid;
3-oxo-Delta(4) steroid;
acetate ester;
steroid ester | antineoplastic agent;
appetite enhancer;
contraceptive drug;
progestin;
synthetic oral contraceptive |
| acetylcysteine | [no description available] | medium | 1 | 0 | acetylcysteine;
L-cysteine derivative;
N-acetyl-L-amino acid | antidote to paracetamol poisoning;
antiinfective agent;
antioxidant;
antiviral drug;
ferroptosis inhibitor;
geroprotector;
human metabolite;
mucolytic;
radical scavenger;
vulnerary |
| hydroxychloroquine sulfate | [no description available] | medium | 1 | 0 | | |
| ethambutol | [no description available] | medium | 1 | 0 | ethanolamines;
ethylenediamine derivative | antitubercular agent;
environmental contaminant;
xenobiotic |
| metformin hydrochloride | [no description available] | medium | 1 | 0 | hydrochloride | environmental contaminant;
hypoglycemic agent;
xenobiotic |
| antimycin a | [no description available] | medium | 1 | 0 | benzamides;
formamides;
macrodiolide;
phenols | antifungal agent;
mitochondrial respiratory-chain inhibitor;
piscicide |
| 5,5'-dimethyl-2,2'-bipyridyl | [no description available] | medium | 1 | 0 | bipyridines | |
| dichlorobenzyl alcohol | [no description available] | medium | 1 | 0 | benzyl alcohols;
dichlorobenzene | antiseptic drug |
| stavudine | [no description available] | medium | 1 | 0 | dihydrofuran;
nucleoside analogue;
organic molecular entity | antimetabolite;
antiviral agent;
EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor |
| dideoxyadenosine | [no description available] | medium | 1 | 0 | adenosines;
purine 2',3'-dideoxyribonucleoside | EC 3.5.4.4 (adenosine deaminase) inhibitor;
EC 4.6.1.1 (adenylate cyclase) inhibitor |
| vidarabine | [no description available] | medium | 1 | 0 | beta-D-arabinoside;
purine nucleoside | antineoplastic agent;
bacterial metabolite;
nucleoside antibiotic |
| 3-deazaadenosine | [no description available] | medium | 1 | 0 | | |
| zalcitabine | [no description available] | medium | 1 | 0 | pyrimidine 2',3'-dideoxyribonucleoside | antimetabolite;
antiviral drug;
HIV-1 reverse transcriptase inhibitor |
| ancitabine | [no description available] | medium | 1 | 0 | diol;
organic heterotricyclic compound | antimetabolite;
antineoplastic agent;
prodrug |
| chloropyramine | [no description available] | medium | 1 | 0 | aminopyridine | |
| levamisole | [no description available] | medium | 1 | 0 | 6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole | antinematodal drug;
antirheumatic drug;
EC 3.1.3.1 (alkaline phosphatase) inhibitor;
immunological adjuvant;
immunomodulator |
| n'-nitrosonornicotine | [no description available] | medium | 1 | 0 | pyridines;
pyrrolidines | |
| daunorubicin | [no description available] | medium | 1 | 0 | aminoglycoside antibiotic;
anthracycline;
p-quinones;
tetracenequinones | antineoplastic agent;
bacterial metabolite |
| zidovudine | [no description available] | medium | 1 | 0 | azide;
pyrimidine 2',3'-dideoxyribonucleoside | antimetabolite;
antiviral drug;
HIV-1 reverse transcriptase inhibitor |
| ribavirin | [no description available] | medium | 1 | 0 | 1-ribosyltriazole;
aromatic amide;
monocarboxylic acid amide;
primary carboxamide | anticoronaviral agent;
antiinfective agent;
antimetabolite;
antiviral agent;
EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor |
| pyridoxal phosphate | [no description available] | medium | 1 | 0 | pyridinecarbaldehyde | |
| nitazoxanide | [no description available] | medium | 1 | 0 | benzamides;
carboxylic ester | |
| captopril | [no description available] | medium | 1 | 0 | alkanethiol;
L-proline derivative;
N-acylpyrrolidine;
pyrrolidinemonocarboxylic acid | antihypertensive agent;
EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor |
| oltipraz | [no description available] | medium | 1 | 0 | 1,2-dithiole;
pyrazines | angiogenesis modulating agent;
antimutagen;
antineoplastic agent;
antioxidant;
EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor;
neurotoxin;
protective agent;
schistosomicide drug |
| fiacitabine | [no description available] | medium | 1 | 0 | | |
| ranolazine | [no description available] | medium | 1 | 0 | aromatic amide;
monocarboxylic acid amide;
monomethoxybenzene;
N-alkylpiperazine;
secondary alcohol | |
| brequinar | [no description available] | medium | 1 | 0 | biphenyls;
monocarboxylic acid;
monofluorobenzenes;
quinolinemonocarboxylic acid | anticoronaviral agent;
antimetabolite;
antineoplastic agent;
antiviral agent;
EC 1.3.5.2 [dihydroorotate dehydrogenase (quinone)] inhibitor;
immunosuppressive agent;
pyrimidine synthesis inhibitor |
| imiquimod | [no description available] | medium | 1 | 0 | imidazoquinoline | antineoplastic agent;
interferon inducer |
| adefovir | [no description available] | medium | 1 | 0 | 6-aminopurines;
ether;
phosphonic acids | antiviral drug;
DNA synthesis inhibitor;
drug metabolite;
HIV-1 reverse transcriptase inhibitor;
nephrotoxic agent |
| cidofovir anhydrous | [no description available] | medium | 1 | 0 | phosphonic acids;
pyrimidone | anti-HIV agent;
antineoplastic agent;
antiviral drug;
photosensitizing agent |
| celgosivir | [no description available] | medium | 1 | 0 | | |
| 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 |
| lamivudine | [no description available] | medium | 1 | 0 | monothioacetal;
nucleoside analogue;
oxacycle;
primary alcohol | allergen;
anti-HBV agent;
antiviral drug;
EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor;
HIV-1 reverse transcriptase inhibitor;
prodrug |
| valsartan | [no description available] | medium | 1 | 0 | biphenylyltetrazole;
monocarboxylic acid amide;
monocarboxylic acid | angiotensin receptor antagonist;
antihypertensive agent;
environmental contaminant;
xenobiotic |
| zanamivir | [no description available] | medium | 1 | 0 | guanidines | antiviral agent;
EC 3.2.1.18 (exo-alpha-sialidase) inhibitor |
| adefovir dipivoxil | [no description available] | medium | 1 | 0 | 6-aminopurines;
carbonate ester;
ether;
organic phosphonate | antiviral drug;
DNA synthesis inhibitor;
HIV-1 reverse transcriptase inhibitor;
nephrotoxic agent;
prodrug |
| emtricitabine | [no description available] | medium | 1 | 0 | monothioacetal;
nucleoside analogue;
organofluorine compound;
pyrimidone | antiviral drug;
HIV-1 reverse transcriptase inhibitor |
| octyl gallate | [no description available] | medium | 1 | 0 | gallate ester | food antioxidant;
hypoglycemic agent;
plant metabolite |
| efavirenz | [no description available] | medium | 1 | 0 | acetylenic compound;
benzoxazine;
cyclopropanes;
organochlorine compound;
organofluorine compound | antiviral drug;
HIV-1 reverse transcriptase inhibitor |
| nelfinavir | [no description available] | medium | 1 | 0 | aryl sulfide;
benzamides;
organic heterobicyclic compound;
phenols;
secondary alcohol;
tertiary amino compound | antineoplastic agent;
HIV protease inhibitor |
| betulinic acid | [no description available] | medium | 1 | 0 | hydroxy monocarboxylic acid;
pentacyclic triterpenoid | anti-HIV agent;
anti-inflammatory agent;
antimalarial;
antineoplastic agent;
EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor;
plant metabolite |
| arctigenin | [no description available] | medium | 1 | 0 | lignan | |
| baicalin | [no description available] | medium | 1 | 0 | dihydroxyflavone;
glucosiduronic acid;
glycosyloxyflavone;
monosaccharide derivative | antiatherosclerotic agent;
antibacterial agent;
anticoronaviral agent;
antineoplastic agent;
antioxidant;
cardioprotective agent;
EC 2.7.7.48 (RNA-directed RNA polymerase) inhibitor;
EC 3.4.21.26 (prolyl oligopeptidase) inhibitor;
ferroptosis inhibitor;
neuroprotective agent;
non-steroidal anti-inflammatory drug;
plant metabolite;
prodrug |
| plerixafor | [no description available] | medium | 1 | 0 | azacycloalkane;
azamacrocycle;
benzenes;
crown amine;
secondary amino compound;
tertiary amino compound | anti-HIV agent;
antineoplastic agent;
C-X-C chemokine receptor type 4 antagonist;
immunological adjuvant |
| amprenavir | [no description available] | medium | 1 | 0 | carbamate ester;
sulfonamide;
tetrahydrofuryl ester | antiviral drug;
HIV protease inhibitor |
| oseltamivir | [no description available] | medium | 1 | 0 | acetamides;
amino acid ester;
cyclohexenecarboxylate ester;
primary amino compound | antiviral drug;
EC 3.2.1.18 (exo-alpha-sialidase) inhibitor;
environmental contaminant;
prodrug;
xenobiotic |
| epigallocatechin gallate | [no description available] | medium | 1 | 0 | flavans;
gallate ester;
polyphenol | antineoplastic agent;
antioxidant;
apoptosis inducer;
geroprotector;
Hsp90 inhibitor;
neuroprotective agent;
plant metabolite |
| 1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose | [no description available] | medium | 1 | 0 | gallate ester;
galloyl beta-D-glucose | anti-inflammatory agent;
antineoplastic agent;
geroprotector;
hepatoprotective agent;
plant metabolite;
radiation protective agent;
radical scavenger |
| cephalotaxine | [no description available] | medium | 1 | 0 | benzazepine alkaloid fundamental parent;
benzazepine alkaloid;
cyclic acetal;
enol ether;
organic heteropentacyclic compound;
secondary alcohol;
tertiary amino compound | |
| desipramine hydrochloride | [no description available] | medium | 1 | 0 | hydrochloride | drug allergen |
| mefloquine hydrochloride | [no description available] | medium | 1 | 0 | hydrochloride | |
| aloxistatin | [no description available] | medium | 1 | 0 | epoxide;
ethyl ester;
L-leucine derivative;
monocarboxylic acid amide | anticoronaviral agent;
cathepsin B inhibitor |
| propazole | [no description available] | medium | 1 | 0 | benzimidazoles | |
| prulifloxacin | [no description available] | medium | 1 | 0 | fluoroquinolone antibiotic;
quinolone antibiotic | |
| 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 |
| bergenin | [no description available] | medium | 1 | 0 | trihydroxybenzoic acid | metabolite |
| zoledronic acid | [no description available] | medium | 1 | 0 | 1,1-bis(phosphonic acid);
imidazoles | bone density conservation agent |
| artemisinin | [no description available] | medium | 1 | 0 | organic peroxide;
sesquiterpene lactone | antimalarial;
plant metabolite |
| brinzolamide | [no description available] | medium | 1 | 0 | sulfonamide;
thienothiazine | antiglaucoma drug;
EC 4.2.1.1 (carbonic anhydrase) inhibitor |
| dipropylacetamide | [no description available] | medium | 1 | 0 | fatty amide | geroprotector;
metabolite;
teratogenic agent |
| opipramol hydrochloride | [no description available] | medium | 1 | 0 | | |
| moroxydine | [no description available] | medium | 1 | 0 | biguanides | |
| thioxolone | [no description available] | medium | 1 | 0 | benzoxathiole | antiseborrheic |
| honokiol | [no description available] | medium | 1 | 0 | biphenyls | |
| nobiletin | [no description available] | medium | 1 | 0 | methoxyflavone | antineoplastic agent;
plant metabolite |
| lycorine | [no description available] | medium | 1 | 0 | indolizidine alkaloid | anticoronaviral agent;
antimalarial;
plant metabolite;
protein synthesis inhibitor |
| leupeptin | [no description available] | medium | 1 | 0 | aldehyde;
tripeptide | bacterial metabolite;
calpain inhibitor;
cathepsin B inhibitor;
EC 3.4.21.4 (trypsin) inhibitor;
serine protease inhibitor |
| tetrandrine | [no description available] | medium | 1 | 0 | bisbenzylisoquinoline alkaloid;
isoquinolines | |
| calpeptin | [no description available] | medium | 1 | 0 | amino acid amide | |
| fangchinoline | [no description available] | medium | 1 | 0 | aromatic ether;
bisbenzylisoquinoline alkaloid;
macrocycle | anti-HIV-1 agent;
anti-inflammatory agent;
antineoplastic agent;
antioxidant;
neuroprotective agent;
plant metabolite |
| maslinic acid | [no description available] | medium | 1 | 0 | dihydroxy monocarboxylic acid;
pentacyclic triterpenoid | anti-inflammatory agent;
antineoplastic agent;
antioxidant;
plant metabolite |
| atovaquone | [no description available] | medium | 1 | 0 | hydroxy-1,2-naphthoquinone | |
| loganin | [no description available] | medium | 1 | 0 | beta-D-glucoside;
cyclopentapyran;
enoate ester;
iridoid monoterpenoid;
methyl ester;
monosaccharide derivative;
secondary alcohol | anti-inflammatory agent;
EC 3.1.1.7 (acetylcholinesterase) inhibitor;
EC 3.2.1.20 (alpha-glucosidase) inhibitor;
EC 3.4.23.46 (memapsin 2) inhibitor;
neuroprotective agent;
plant metabolite |
| moexipril | [no description available] | medium | 1 | 0 | peptide | |
| aucubin | [no description available] | medium | 1 | 0 | organic molecular entity | metabolite |
| catalpol | [no description available] | medium | 1 | 0 | organic molecular entity | metabolite |
| lekoptin | [no description available] | medium | 1 | 0 | 2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile | |
| n-methyladenosine | [no description available] | medium | 1 | 0 | methyladenosine | |
| sivelestat | [no description available] | medium | 1 | 0 | N-acylglycine;
pivalate ester | |
| pyronaridine | [no description available] | medium | 1 | 0 | aminoquinoline | |
| geniposide | [no description available] | medium | 1 | 0 | terpene glycoside | |
| daidzin | [no description available] | medium | 1 | 0 | 7-hydroxyisoflavones 7-O-beta-D-glucoside;
hydroxyisoflavone;
monosaccharide derivative | plant metabolite |
| sophocarpine | [no description available] | medium | 1 | 0 | | |
| marimastat | [no description available] | medium | 1 | 0 | hydroxamic acid;
secondary carboxamide | antineoplastic agent;
matrix metalloproteinase inhibitor |
| elacridar | [no description available] | medium | 1 | 0 | | |
| celastrol | [no description available] | medium | 1 | 0 | monocarboxylic acid;
pentacyclic triterpenoid | anti-inflammatory drug;
antineoplastic agent;
antioxidant;
EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor;
Hsp90 inhibitor;
metabolite |
| n-(n-(3-carboxyoxirane-2-carbonyl)leucyl)isoamylamine | [no description available] | medium | 1 | 0 | leucine derivative | |
| vadimezan | [no description available] | medium | 1 | 0 | monocarboxylic acid;
xanthones | antineoplastic agent |
| e 64 | [no description available] | medium | 1 | 0 | dicarboxylic acid monoamide;
epoxy monocarboxylic acid;
guanidines;
L-leucine derivative;
zwitterion | antimalarial;
antiparasitic agent;
protease inhibitor |
| umifenovir | [no description available] | medium | 1 | 0 | indolyl carboxylic acid | |
| safinamide | [no description available] | medium | 1 | 0 | amino acid amide | |
| ilomastat | [no description available] | medium | 1 | 0 | hydroxamic acid;
L-tryptophan derivative;
N-acyl-amino acid | anti-inflammatory agent;
antibacterial agent;
antineoplastic agent;
EC 3.4.24.24 (gelatinase A) inhibitor;
neuroprotective agent |
| atazanavir | [no description available] | medium | 1 | 0 | carbohydrazide | antiviral drug;
HIV protease inhibitor |
| vx 497 | [no description available] | medium | 1 | 0 | | |
| bcx 1812 | [no description available] | medium | 1 | 0 | 3-hydroxy monocarboxylic acid;
acetamides;
cyclopentanols;
guanidines | antiviral drug;
EC 3.2.1.18 (exo-alpha-sialidase) inhibitor |
| naproxen | [no description available] | medium | 1 | 0 | methoxynaphthalene;
monocarboxylic acid | antipyretic;
cyclooxygenase 1 inhibitor;
cyclooxygenase 2 inhibitor;
drug allergen;
environmental contaminant;
gout suppressant;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug;
xenobiotic |
| olmesartan | [no description available] | medium | 1 | 0 | biphenylyltetrazole | angiotensin receptor antagonist;
antihypertensive agent |
| telbivudine | [no description available] | medium | 1 | 0 | pyrimidine 2'-deoxyribonucleoside | antiviral drug;
EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor |
| celastrol methyl ester | [no description available] | medium | 1 | 0 | carboxylic ester | |
| resiquimod | [no description available] | medium | 1 | 0 | imidazoquinoline | |
| tanshinone ii a | [no description available] | medium | 1 | 0 | abietane diterpenoid | |
| anacardic acid | [no description available] | medium | 1 | 0 | hydroxy monocarboxylic acid;
hydroxybenzoic acid | anti-inflammatory agent;
antibacterial agent;
anticoronaviral agent;
apoptosis inducer;
EC 2.3.1.48 (histone acetyltransferase) inhibitor;
EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor;
neuroprotective agent;
plant metabolite |
| migalastat | [no description available] | medium | 1 | 0 | piperidines | |
| 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 |
| limonin | [no description available] | medium | 1 | 0 | epoxide;
furans;
hexacyclic triterpenoid;
lactone;
limonoid;
organic heterohexacyclic compound | inhibitor;
metabolite;
volatile oil component |
| scutellarin | [no description available] | medium | 1 | 0 | glucosiduronic acid;
glycosyloxyflavone;
monosaccharide derivative;
trihydroxyflavone | antineoplastic agent;
proteasome inhibitor |
| etravirine | [no description available] | medium | 1 | 0 | aminopyrimidine;
aromatic ether;
dinitrile;
organobromine compound | antiviral agent;
HIV-1 reverse transcriptase inhibitor |
| chelidonine | [no description available] | medium | 1 | 0 | alkaloid antibiotic;
alkaloid fundamental parent;
benzophenanthridine alkaloid | |
| 4-n-butylresorcinol | [no description available] | medium | 1 | 0 | resorcinols | |
| darunavir | [no description available] | medium | 1 | 0 | carbamate ester;
furofuran;
sulfonamide | antiviral drug;
HIV protease inhibitor |
| dapivirine | [no description available] | medium | 1 | 0 | | |
| nsc 74859 | [no description available] | medium | 1 | 0 | amidobenzoic acid;
monohydroxybenzoic acid;
tosylate ester | STAT3 inhibitor |
| berbamine | [no description available] | medium | 1 | 0 | bisbenzylisoquinoline alkaloid;
isoquinolines | |
| u-104 | [no description available] | medium | 1 | 0 | | |
| 7-hydroxy-5-methyl-2-(2-oxopropyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-1-benzopyran-4-one | [no description available] | medium | 1 | 0 | glycoside | |
| bortezomib | [no description available] | medium | 1 | 0 | amino acid amide;
L-phenylalanine derivative;
pyrazines | antineoplastic agent;
antiprotozoal drug;
protease inhibitor;
proteasome inhibitor |
| ritonavir | [no description available] | medium | 1 | 0 | 1,3-thiazoles;
carbamate ester;
carboxamide;
L-valine derivative;
ureas | antiviral drug;
environmental contaminant;
HIV protease inhibitor;
xenobiotic |
| tizoxanide | [no description available] | medium | 1 | 0 | salicylamides | |
| arbutin | [no description available] | medium | 1 | 0 | beta-D-glucoside;
monosaccharide derivative | Escherichia coli metabolite;
plant metabolite |
| quinidine | [no description available] | medium | 1 | 0 | cinchona alkaloid | alpha-adrenergic antagonist;
anti-arrhythmia drug;
antimalarial;
drug allergen;
EC 1.14.13.181 (13-deoxydaunorubicin hydroxylase) inhibitor;
EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor;
muscarinic antagonist;
P450 inhibitor;
potassium channel blocker;
sodium channel blocker |
| conessine | [no description available] | medium | 1 | 0 | steroid alkaloid;
tertiary amino compound | antibacterial agent;
antimalarial;
H3-receptor antagonist;
plant metabolite |
| saquinavir | [no description available] | medium | 1 | 0 | L-asparagine derivative;
quinolines | antiviral drug;
HIV protease inhibitor |
| abacavir | [no description available] | medium | 1 | 0 | 2,6-diaminopurines | antiviral drug;
drug allergen;
HIV-1 reverse transcriptase inhibitor |
| linezolid | [no description available] | medium | 1 | 0 | acetamides;
morpholines;
organofluorine compound;
oxazolidinone | antibacterial drug;
protein synthesis inhibitor |
| cephaelin | [no description available] | medium | 1 | 0 | pyridoisoquinoline | |
| (-)-usnic acid | [no description available] | medium | 1 | 0 | usnic acid | EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor |
| acetylleucyl-leucyl-norleucinal | [no description available] | medium | 1 | 0 | aldehyde;
tripeptide | cysteine protease inhibitor |
| resveratrol | [no description available] | medium | 1 | 0 | resveratrol | antioxidant;
phytoalexin;
plant metabolite;
quorum sensing inhibitor;
radical scavenger |
| tacrolimus | [no description available] | medium | 1 | 0 | macrolide lactam | bacterial metabolite;
immunosuppressive agent |
| lycopene | [no description available] | medium | 1 | 0 | acyclic carotene | antioxidant;
plant metabolite |
| zithromax | [no description available] | medium | 1 | 0 | macrolide antibiotic | antibacterial drug;
environmental contaminant;
xenobiotic |
| roflumilast | [no description available] | medium | 1 | 0 | aromatic ether;
benzamides;
chloropyridine;
cyclopropanes;
organofluorine compound | anti-asthmatic drug;
phosphodiesterase IV inhibitor |
| L-cycloserine | [no description available] | medium | 1 | 0 | 4-amino-1,2-oxazolidin-3-one | anti-HIV agent;
anticonvulsant;
EC 2.3.1.50 (serine C-palmitoyltransferase) inhibitor |
| h 89 | [no description available] | medium | 1 | 0 | N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide | |
| bevirimat | [no description available] | medium | 1 | 0 | dicarboxylic acid monoester;
monocarboxylic acid;
pentacyclic triterpenoid | HIV-1 maturation inhibitor;
metabolite |
| benzyloxycarbonylleucyl-leucyl-leucine aldehyde | [no description available] | medium | 1 | 0 | amino aldehyde;
carbamate ester;
tripeptide | proteasome inhibitor |
| tenofovir | [no description available] | medium | 1 | 0 | nucleoside analogue;
phosphonic acids | antiviral drug;
drug metabolite;
HIV-1 reverse transcriptase inhibitor |
| posaconazole | [no description available] | medium | 1 | 0 | aromatic ether;
conazole antifungal drug;
N-arylpiperazine;
organofluorine compound;
oxolanes;
triazole antifungal drug;
triazoles | trypanocidal drug |
| gw 257406x | [no description available] | medium | 1 | 0 | | |
| shikonin | [no description available] | medium | 1 | 0 | hydroxy-1,4-naphthoquinone | |
| 4,4-difluoro-N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-1-cyclohexanecarboxamide | [no description available] | medium | 1 | 0 | tropane alkaloid | |
| cmx 001 | [no description available] | medium | 1 | 0 | | |
| amd 8664 | [no description available] | medium | 1 | 0 | | |
| bay 41-4109 | [no description available] | medium | 1 | 0 | | |
| bay 57-1293 | [no description available] | medium | 1 | 0 | | |
| 2'-c-methylcytidine | [no description available] | medium | 1 | 0 | | |
| isoxanthohumol | [no description available] | medium | 1 | 0 | flavanones | |
| 4-(4-chloro-2-methylphenoxy)-n-hydroxybutanamide | [no description available] | medium | 1 | 0 | aromatic ether | |
| mecarbinate | [no description available] | medium | 1 | 0 | | |
| acetyl-aspartyl-glutamyl-valyl-aspartal | [no description available] | medium | 1 | 0 | tetrapeptide | protease inhibitor |
| octotropine methylbromide | [no description available] | medium | 1 | 0 | | |
| mercaptopurine | [no description available] | medium | 1 | 0 | aryl thiol;
purines;
thiocarbonyl compound | anticoronaviral agent;
antimetabolite;
antineoplastic agent |
| jrf 12 | [no description available] | medium | 1 | 0 | | |
| 3,4'-dihydroxyflavone | [no description available] | medium | 1 | 0 | | |
| 3-(3,4-dimethoxyphenyl)propenoic acid | [no description available] | medium | 1 | 0 | methoxycinnamic acid | |
| isoferulic acid | [no description available] | medium | 1 | 0 | ferulic acids | antioxidant;
biomarker;
metabolite |
| cyclouridine | [no description available] | medium | 1 | 0 | | |
| curcumin | [no description available] | medium | 1 | 0 | aromatic ether;
beta-diketone;
diarylheptanoid;
enone;
polyphenol | anti-inflammatory agent;
antifungal agent;
antineoplastic agent;
biological pigment;
contraceptive drug;
dye;
EC 1.1.1.205 (IMP dehydrogenase) inhibitor;
EC 1.1.1.21 (aldehyde reductase) inhibitor;
EC 1.1.1.25 (shikimate dehydrogenase) inhibitor;
EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor;
EC 1.8.1.9 (thioredoxin reductase) inhibitor;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor;
EC 3.5.1.98 (histone deacetylase) inhibitor;
flavouring agent;
food colouring;
geroprotector;
hepatoprotective agent;
immunomodulator;
iron chelator;
ligand;
lipoxygenase inhibitor;
metabolite;
neuroprotective agent;
nutraceutical;
radical scavenger |
| zucapsaicin | [no description available] | medium | 1 | 0 | methoxybenzenes;
phenols | |
| nbd 556 | [no description available] | medium | 1 | 0 | | |
| thioguanine anhydrous | [no description available] | medium | 1 | 0 | 2-aminopurines | anticoronaviral agent;
antimetabolite;
antineoplastic agent |
| 4,5,6,7-tetrachloroindan-1,3-dione | [no description available] | medium | 1 | 0 | | |
| srpin340 | [no description available] | medium | 1 | 0 | | |
| pr-619 | [no description available] | medium | 1 | 0 | | |
| p5091 | [no description available] | medium | 1 | 0 | | |
| trovirdine | [no description available] | medium | 1 | 0 | | |
| fti 277 | [no description available] | medium | 1 | 0 | | |
| u 0126 | [no description available] | medium | 1 | 0 | aryl sulfide;
dinitrile;
enamine;
substituted aniline | antineoplastic agent;
antioxidant;
apoptosis inducer;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor;
osteogenesis regulator;
vasoconstrictor agent |
| vicriviroc | [no description available] | medium | 1 | 0 | (trifluoromethyl)benzenes | |
| telaprevir | [no description available] | medium | 1 | 0 | cyclopentapyrrole;
cyclopropanes;
oligopeptide;
pyrazines | antiviral drug;
hepatitis C protease inhibitor;
peptidomimetic |
| orlistat | [no description available] | medium | 1 | 0 | beta-lactone;
carboxylic ester;
formamides;
L-leucine derivative | anti-obesity agent;
bacterial metabolite;
EC 2.3.1.85 (fatty acid synthase) inhibitor;
EC 3.1.1.3 (triacylglycerol lipase) inhibitor |
| 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 |
| yya-021 | [no description available] | medium | 1 | 0 | | |
| sb 415286 | [no description available] | medium | 1 | 0 | C-nitro compound;
maleimides;
monochlorobenzenes;
phenols;
secondary amino compound;
substituted aniline | antioxidant;
apoptosis inducer;
EC 2.7.11.26 (tau-protein kinase) inhibitor;
neuroprotective agent |
| 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 |
| tak-220 | [no description available] | medium | 1 | 0 | | |
| jtk-303 | [no description available] | medium | 1 | 0 | aromatic ether;
monochlorobenzenes;
organofluorine compound;
quinolinemonocarboxylic acid;
quinolone | HIV-1 integrase inhibitor |
| nbd 557 | [no description available] | medium | 1 | 0 | | |
| 5'-o-caffeoylquinic acid | [no description available] | medium | 1 | 0 | cinnamate ester;
cyclitol carboxylic acid | plant metabolite |
| luteolin-7-glucoside | [no description available] | medium | 1 | 0 | beta-D-glucoside;
glycosyloxyflavone;
monosaccharide derivative;
trihydroxyflavone | antioxidant;
plant metabolite |
| cyclosporine | [no description available] | medium | 1 | 0 | | |
| harmine | [no description available] | medium | 1 | 0 | harmala alkaloid | anti-HIV agent;
EC 1.4.3.4 (monoamine oxidase) inhibitor;
metabolite |
| eprosartan | [no description available] | medium | 1 | 0 | dicarboxylic acid;
imidazoles;
thiophenes | angiotensin receptor antagonist;
antihypertensive agent;
environmental contaminant;
xenobiotic |
| mycophenolate mofetil | [no description available] | medium | 1 | 0 | carboxylic ester;
ether;
gamma-lactone;
phenols;
tertiary amino compound | anticoronaviral agent;
EC 1.1.1.205 (IMP dehydrogenase) inhibitor;
immunosuppressive agent;
prodrug |
| entacapone | [no description available] | medium | 1 | 0 | 2-nitrophenols;
catechols;
monocarboxylic acid amide;
nitrile | antidyskinesia agent;
antiparkinson drug;
central nervous system drug;
EC 2.1.1.6 (catechol O-methyltransferase) inhibitor |
| amentoflavone | [no description available] | medium | 1 | 0 | biflavonoid;
hydroxyflavone;
ring assembly | angiogenesis inhibitor;
antiviral agent;
cathepsin B inhibitor;
P450 inhibitor;
plant metabolite |
| baicalein | [no description available] | medium | 1 | 0 | trihydroxyflavone | angiogenesis inhibitor;
anti-inflammatory agent;
antibacterial agent;
anticoronaviral agent;
antifungal agent;
antineoplastic agent;
antioxidant;
apoptosis inducer;
EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor;
EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor;
EC 3.4.21.26 (prolyl oligopeptidase) inhibitor;
EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor;
EC 4.1.1.17 (ornithine decarboxylase) inhibitor;
ferroptosis inhibitor;
geroprotector;
hormone antagonist;
plant metabolite;
prostaglandin antagonist;
radical scavenger |
| genkwanin | [no description available] | medium | 1 | 0 | dihydroxyflavone;
monomethoxyflavone | metabolite |
| hyperoside | [no description available] | medium | 1 | 0 | beta-D-galactoside;
monosaccharide derivative;
quercetin O-glycoside;
tetrahydroxyflavone | hepatoprotective agent;
plant metabolite |
| mangostin | [no description available] | medium | 1 | 0 | aromatic ether;
phenols;
xanthones | antimicrobial agent;
antineoplastic agent;
antioxidant;
plant metabolite |
| 3-methylquercetin | [no description available] | medium | 1 | 0 | 7-hydroxyflavonol;
monomethoxyflavone;
tetrahydroxyflavone | anticoagulant;
EC 1.14.18.1 (tyrosinase) inhibitor;
metabolite |
| kaempferide | [no description available] | medium | 1 | 0 | 7-hydroxyflavonol;
monomethoxyflavone;
trihydroxyflavone | antihypertensive agent;
metabolite |
| orientin | [no description available] | medium | 1 | 0 | 3'-hydroxyflavonoid;
C-glycosyl compound;
tetrahydroxyflavone | antioxidant;
metabolite |
| scutellarein | [no description available] | medium | 1 | 0 | tetrahydroxyflavone | metabolite |
| trans-2,3',4,5'-tetrahydroxystilbene | [no description available] | medium | 1 | 0 | stilbenoid | |
| polydatin | [no description available] | medium | 1 | 0 | beta-D-glucoside;
monosaccharide derivative;
polyphenol;
stilbenoid | anti-arrhythmia drug;
antioxidant;
geroprotector;
hepatoprotective agent;
metabolite;
nephroprotective agent;
potassium channel modulator |
| chicoric acid | [no description available] | medium | 1 | 0 | organooxygen compound | geroprotector;
HIV-1 integrase inhibitor |
| acteoside | [no description available] | medium | 1 | 0 | catechols;
cinnamate ester;
disaccharide derivative;
glycoside;
polyphenol | anti-inflammatory agent;
antibacterial agent;
antileishmanial agent;
neuroprotective agent;
plant metabolite |
| dorzolamide | [no description available] | medium | 1 | 0 | sulfonamide;
thiophenes | antiglaucoma drug;
antihypertensive agent;
EC 4.2.1.1 (carbonic anhydrase) inhibitor |
| topiramate | [no description available] | medium | 1 | 0 | cyclic ketal;
ketohexose derivative;
sulfamate ester | anticonvulsant;
sodium channel blocker |
| benzyloxycarbonyl-phe-ala-fluormethylketone | [no description available] | medium | 1 | 0 | | |
| n-(n-(3,5-difluorophenacetyl)alanyl)phenylglycine tert-butyl ester | [no description available] | medium | 1 | 0 | carboxylic ester;
difluorobenzene;
dipeptide;
tert-butyl ester | EC 3.4.23.46 (memapsin 2) inhibitor |
| casticin | [no description available] | medium | 1 | 0 | dihydroxyflavone;
tetramethoxyflavone | apoptosis inducer;
plant metabolite |
| 5,7-dihydroxy-6-methoxy-2-phenylchromen-4-one | [no description available] | medium | 1 | 0 | dihydroxyflavone;
monomethoxyflavone | antineoplastic agent;
EC 1.14.13.39 (nitric oxide synthase) inhibitor |
| (E)-2,3,5,4'-tetrahydroxystilbene-2-O-beta-D-glucoside | [no description available] | medium | 1 | 0 | beta-D-glucoside;
resorcinols;
stilbenoid | anti-inflammatory agent;
antioxidant;
apoptosis inhibitor;
cardioprotective agent;
cyclooxygenase 2 inhibitor;
platelet aggregation inhibitor |
| tyrphostin ag 555 | [no description available] | medium | 1 | 0 | | |
| pd 151746 | [no description available] | medium | 1 | 0 | | |
| lisinopril | [no description available] | medium | 1 | 0 | dipeptide | EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor |
| verteporfin | [no description available] | medium | 1 | 0 | | |
| batimastat | [no description available] | medium | 1 | 0 | hydroxamic acid;
L-phenylalanine derivative;
organic sulfide;
secondary carboxamide;
thiophenes;
triamide | angiogenesis inhibitor;
antineoplastic agent;
matrix metalloproteinase inhibitor |
| indinavir sulfate | [no description available] | medium | 1 | 0 | dicarboxylic acid diamide;
N-(2-hydroxyethyl)piperazine;
piperazinecarboxamide | HIV protease inhibitor |
| solanesol | [no description available] | medium | 1 | 0 | nonaprenol;
primary alcohol | plant metabolite |
| pepstatin | [no description available] | medium | 1 | 0 | pentapeptide;
secondary carboxamide | bacterial metabolite;
EC 3.4.23.* (aspartic endopeptidase) inhibitor |
| l 685458 | [no description available] | medium | 1 | 0 | carbamate ester;
monocarboxylic acid amide;
peptide;
secondary alcohol | EC 3.4.23.46 (memapsin 2) inhibitor;
peptidomimetic |
| bms 806 | [no description available] | medium | 1 | 0 | | |
| benzyloxycarbonylvalyl-alanyl-aspartyl fluoromethyl ketone | [no description available] | medium | 1 | 0 | | |
| tulobuterol hydrochloride | [no description available] | medium | 1 | 0 | organic molecular entity | |
| salubrinal | [no description available] | medium | 1 | 0 | aminal;
organochlorine compound;
quinolines;
secondary carboxamide;
thioureas | |
| germacrone | [no description available] | medium | 1 | 0 | germacrane sesquiterpenoid;
olefinic compound | androgen antagonist;
anti-inflammatory agent;
antifeedant;
antifungal agent;
antimicrobial agent;
antineoplastic agent;
antioxidant;
antitussive;
antiviral agent;
apoptosis inducer;
autophagy inducer;
hepatoprotective agent;
insecticide;
neuroprotective agent;
plant metabolite;
volatile oil component |
| (2e,4e,6e,10e)-3,7,11,15-tetramethyl-2,4,6,10,14-hexadecapentaenoic acid | [no description available] | medium | 1 | 0 | | |
| lithospermic acid | [no description available] | medium | 1 | 0 | | |
| laq824 | [no description available] | medium | 1 | 0 | | |
| ekb 569 | [no description available] | medium | 1 | 0 | aminoquinoline;
monocarboxylic acid amide;
monochlorobenzenes;
nitrile | protein kinase inhibitor |
| rilpivirine | [no description available] | medium | 1 | 0 | aminopyrimidine;
nitrile | EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor;
HIV-1 reverse transcriptase inhibitor |
| (1Ar,7aS,10aS,10bS)-1a,5-dimethyl-8-methylidene-2,3,6,7,7a,8,10a,10b-octahydrooxireno[9,10]cyclodeca[1,2-b]furan-9(1aH)-one | [no description available] | medium | 1 | 0 | germacranolide | |
| 4,5-di-O-caffeoylquinic acid | [no description available] | medium | 1 | 0 | quinic acid | |
| indigo carmine | [no description available] | medium | 1 | 0 | | |
| artesunate | [no description available] | medium | 1 | 0 | artemisinin derivative;
cyclic acetal;
dicarboxylic acid monoester;
hemisuccinate;
semisynthetic derivative;
sesquiterpenoid | antimalarial;
antineoplastic agent;
ferroptosis inducer |
| (3S,6S,9S,12R)-3-[(2S)-Butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone | [no description available] | medium | 1 | 0 | oligopeptide | |
| vildagliptin | [no description available] | medium | 1 | 0 | amino acid amide | |
| belinostat | [no description available] | medium | 1 | 0 | hydroxamic acid;
olefinic compound;
sulfonamide | antineoplastic agent;
EC 3.5.1.98 (histone deacetylase) inhibitor |
| hdac-42 | [no description available] | medium | 1 | 0 | amidobenzoic acid | |
| chlorhexidine | [no description available] | medium | 1 | 0 | biguanides;
monochlorobenzenes | antibacterial agent;
antiinfective agent |
| gs-7340 | [no description available] | medium | 1 | 0 | 6-aminopurines;
ether;
isopropyl ester;
L-alanine derivative;
phosphoramidate ester | antiviral drug;
HIV-1 reverse transcriptase inhibitor;
prodrug |
| iniparib | [no description available] | medium | 1 | 0 | carbonyl compound;
organohalogen compound | |
| n-(2-amino-5-fluorobenzyl)-4-(n-(pyridine-3-acrylyl)aminomethyl)benzamide | [no description available] | medium | 1 | 0 | | |
| pri-2205 | [no description available] | medium | 1 | 0 | | |
| mk 0752 | [no description available] | medium | 1 | 0 | | |
| givinostat | [no description available] | medium | 1 | 0 | carbamate ester | |
| pd 144418 | [no description available] | medium | 1 | 0 | | |
| bicyclol | [no description available] | medium | 1 | 0 | | |
| midostaurin | [no description available] | medium | 1 | 0 | benzamides;
gamma-lactam;
indolocarbazole;
organic heterooctacyclic compound | antineoplastic agent;
EC 2.7.11.13 (protein kinase C) inhibitor |
| ly 450139 | [no description available] | medium | 1 | 0 | peptide | |
| mocetinostat | [no description available] | 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 |
| rivaroxaban | [no description available] | medium | 1 | 0 | aromatic amide;
lactam;
monocarboxylic acid amide;
morpholines;
organochlorine compound;
oxazolidinone;
thiophenes | anticoagulant;
EC 3.4.21.6 (coagulation factor Xa) inhibitor |
| sb 3ct compound | [no description available] | medium | 1 | 0 | aromatic ether | |
| ginsenoside rb1 | [no description available] | medium | 1 | 0 | ginsenoside;
glycoside;
tetracyclic triterpenoid | anti-inflammatory drug;
anti-obesity agent;
apoptosis inhibitor;
neuroprotective agent;
plant metabolite;
radical scavenger |
| rucaparib | [no description available] | medium | 1 | 0 | azepinoindole;
caprolactams;
organofluorine compound;
secondary amino compound | antineoplastic agent;
EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor |
| 6h-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetamide, 4-(4-chlorophenyl)-n-(4-hydroxyphenyl)-2,3,9-trimethyl-, (6s)- | [no description available] | medium | 1 | 0 | organonitrogen heterocyclic compound;
organosulfur heterocyclic compound | |
| cetilistat | [no description available] | medium | 1 | 0 | benzoxazine | |
| ym 201636 | [no description available] | medium | 1 | 0 | aromatic amide | |
| linagliptin | [no description available] | medium | 1 | 0 | aminopiperidine;
quinazolines | EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor;
hypoglycemic agent |
| azd 6244 | [no description available] | medium | 1 | 0 | benzimidazoles;
bromobenzenes;
hydroxamic acid ester;
monochlorobenzenes;
organofluorine compound;
secondary amino compound | anticoronaviral agent;
antineoplastic agent;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor |
| odanacatib | [no description available] | medium | 1 | 0 | | |
| apilimod | [no description available] | medium | 1 | 0 | | |
| apixaban | [no description available] | medium | 1 | 0 | aromatic ether;
lactam;
piperidones;
pyrazolopyridine | anticoagulant;
EC 3.4.21.6 (coagulation factor Xa) inhibitor |
| betrixaban | [no description available] | medium | 1 | 0 | benzamides;
guanidines;
monochloropyridine;
monomethoxybenzene;
secondary carboxamide | anticoagulant;
EC 3.4.21.6 (coagulation factor Xa) inhibitor |
| edoxaban | [no description available] | medium | 1 | 0 | chloropyridine;
monocarboxylic acid amide;
tertiary amino compound;
thiazolopyridine | anticoagulant;
EC 3.4.21.6 (coagulation factor Xa) inhibitor;
platelet aggregation inhibitor |
| saracatinib | [no description available] | medium | 1 | 0 | aromatic ether;
benzodioxoles;
diether;
N-methylpiperazine;
organochlorine compound;
oxanes;
quinazolines;
secondary amino compound | anticoronaviral agent;
antineoplastic agent;
apoptosis inducer;
autophagy inducer;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor;
radiosensitizing agent |
| n-(3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl)-3-(2-((((1,1-dimethylethyl)amino)carbonyl)amino)-3,3-dimethyl-1-oxobutyl)-6,6-dimethyl-3-azabicyclo(3.1.0)hexan-2-carboxamide | [no description available] | medium | 1 | 0 | tripeptide;
ureas | antiviral drug;
hepatitis C protease inhibitor;
peptidomimetic |
| ly 411575 | [no description available] | medium | 1 | 0 | dibenzoazepine;
difluorobenzene;
lactam;
secondary alcohol | EC 3.4.23.46 (memapsin 2) inhibitor |
| galidesivir | [no description available] | medium | 1 | 0 | | |
| PB28 | [no description available] | medium | 1 | 0 | aromatic ether;
piperazines;
tetralins | anticoronaviral agent;
antineoplastic agent;
apoptosis inducer;
sigma-2 receptor agonist |
| degrasyn | [no description available] | medium | 1 | 0 | | |
| epoxomicin | [no description available] | medium | 1 | 0 | morpholines;
tripeptide | proteasome inhibitor |
| bms 477118 | [no description available] | medium | 1 | 0 | adamantanes;
azabicycloalkane;
monocarboxylic acid amide;
nitrile;
tertiary alcohol | EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor;
hypoglycemic agent |
| pha 680632 | [no description available] | medium | 1 | 0 | | |
| tmc 353121 | [no description available] | medium | 1 | 0 | | |
| amd 070 | [no description available] | medium | 1 | 0 | aminoquinoline | |
| danoprevir | [no description available] | medium | 1 | 0 | | |
| bms-626529 | [no description available] | medium | 1 | 0 | | |
| bms-663068 | [no description available] | medium | 1 | 0 | | |
| amenamevir | [no description available] | medium | 1 | 0 | | |
| vx 765 | [no description available] | medium | 1 | 0 | dipeptide | |
| Dihydrotanshinone I | [no description available] | medium | 1 | 0 | abietane diterpenoid | anticoronaviral agent |
| alogliptin | [no description available] | medium | 1 | 0 | nitrile;
piperidines;
primary amino compound;
pyrimidines | EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor;
hypoglycemic agent |
| fr 180204 | [no description available] | medium | 1 | 0 | pyrazoles;
ring assembly | |
| quisinostat | [no description available] | medium | 1 | 0 | indoles | |
| carfilzomib | [no description available] | medium | 1 | 0 | epoxide;
morpholines;
tetrapeptide | antineoplastic agent;
proteasome inhibitor |
| hcv 796 | [no description available] | medium | 1 | 0 | | |
| resminostat | [no description available] | medium | 1 | 0 | | |
| zk 756326 | [no description available] | medium | 1 | 0 | aromatic ether | |
| balapiravir | [no description available] | medium | 1 | 0 | | |
| trametinib | [no description available] | medium | 1 | 0 | acetamides;
aromatic amine;
cyclopropanes;
organofluorine compound;
organoiodine compound;
pyridopyrimidine;
ring assembly | anticoronaviral agent;
antineoplastic agent;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor;
geroprotector |
| deoxyarbutin | [no description available] | medium | 1 | 0 | | |
| abexinostat | [no description available] | medium | 1 | 0 | benzofurans | |
| silvestrol | [no description available] | medium | 1 | 0 | dioxanes;
ether;
methyl ester;
organic heterotricyclic compound | antineoplastic agent;
metabolite |
| narlaprevir | [no description available] | medium | 1 | 0 | azabicyclohexane;
cyclopropanes;
pyrrolidinecarboxamide;
secondary carboxamide;
sulfone;
tertiary carboxamide;
ureas | anticoronaviral agent;
antiviral drug;
EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor;
hepatitis C protease inhibitor |
| teneligliptin | [no description available] | medium | 1 | 0 | amino acid amide | |
| dextrothyroxine | [no description available] | medium | 1 | 0 | | |
| veliparib | [no description available] | medium | 1 | 0 | benzimidazoles | EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor |
| pf 03491390 | [no description available] | medium | 1 | 0 | | |
| alloin | [no description available] | medium | 1 | 0 | anthracenes;
C-glycosyl compound;
cyclic ketone;
phenols | laxative;
metabolite |
| mdv 3100 | [no description available] | medium | 1 | 0 | (trifluoromethyl)benzenes;
benzamides;
imidazolidinone;
monofluorobenzenes;
nitrile;
thiocarbonyl compound | androgen antagonist;
antineoplastic agent |
| bms-650032 | [no description available] | medium | 1 | 0 | oligopeptide | |
| rg 7128 | [no description available] | medium | 1 | 0 | | |
| oritavancin | [no description available] | medium | 1 | 0 | disaccharide derivative;
glycopeptide;
semisynthetic derivative | antibacterial drug;
antimicrobial agent |
| pevonedistat | [no description available] | medium | 1 | 0 | cyclopentanols;
indanes;
pyrrolopyrimidine;
secondary amino compound;
sulfamidate | antineoplastic agent;
apoptosis inducer |
| uk 453,061 | [no description available] | medium | 1 | 0 | aromatic ether | |
| N-(2-aminophenyl)-2-pyrazinecarboxamide | [no description available] | medium | 1 | 0 | aromatic amide | |
| tegobuvir | [no description available] | medium | 1 | 0 | | |
| pf-429242 | [no description available] | medium | 1 | 0 | | |
| 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 |
| cx 4945 | [no description available] | medium | 1 | 0 | | |
| pci 34051 | [no description available] | medium | 1 | 0 | indolecarboxamide | |
| lomibuvir | [no description available] | medium | 1 | 0 | thiophenecarboxylic acid | |
| delanzomib | [no description available] | medium | 1 | 0 | C-terminal boronic acid peptide;
phenylpyridine;
secondary alcohol;
threonine derivative | antineoplastic agent;
apoptosis inducer;
proteasome inhibitor |
| pitavastatin(1-) | [no description available] | medium | 1 | 0 | hydroxy monocarboxylic acid anion | |
| GRL-0617 | [no description available] | medium | 1 | 0 | benzamides;
naphthalenes;
secondary carboxamide;
substituted aniline | anticoronaviral agent;
protease inhibitor |
| N-[4-[3-[[[7-(hydroxyamino)-7-oxoheptyl]amino]-oxomethyl]-5-isoxazolyl]phenyl]carbamic acid tert-butyl ester | [no description available] | medium | 1 | 0 | carbamate ester | |
| niraparib | [no description available] | medium | 1 | 0 | 2-[4-(piperidin-3-yl)phenyl]-2H-indazole-7-carboxamide | antineoplastic agent;
apoptosis inducer;
EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor;
radiosensitizing agent |
| jzl 184 | [no description available] | medium | 1 | 0 | benzodioxoles | |
| gsk 650394 | [no description available] | medium | 1 | 0 | phenylpyridine | |
| oprozomib | [no description available] | medium | 1 | 0 | | |
| az 960 | [no description available] | medium | 1 | 0 | | |
| golgicide a | [no description available] | medium | 1 | 0 | diastereoisomeric mixture | cis-Golgi ArfGEF GBF inhibitor |
| cobicistat | [no description available] | medium | 1 | 0 | 1,3-thiazoles;
carbamate ester;
monocarboxylic acid amide;
morpholines;
ureas | P450 inhibitor |
| bms-790052 | [no description available] | medium | 1 | 0 | biphenyls;
carbamate ester;
carboxamide;
imidazoles;
valine derivative | antiviral drug;
nonstructural protein 5A inhibitor |
| ixazomib | [no description available] | medium | 1 | 0 | benzamides;
boronic acids;
dichlorobenzene;
glycine derivative | antineoplastic agent;
apoptosis inducer;
drug metabolite;
orphan drug;
proteasome inhibitor |
| ucph 101 | [no description available] | medium | 1 | 0 | | |
| 5-(3-methylsulfonylphenyl)-4-[(1-methyl-5-tetrazolyl)thio]thieno[2,3-d]pyrimidine | [no description available] | medium | 1 | 0 | aryl sulfide;
thienopyrimidine | |
| baricitinib | [no description available] | medium | 1 | 0 | azetidines;
nitrile;
pyrazoles;
pyrrolopyrimidine;
sulfonamide | anti-inflammatory agent;
antirheumatic drug;
antiviral agent;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor;
immunosuppressive agent |
| KOM70144 | [no description available] | medium | 1 | 0 | acetamides;
benzamides;
naphthalenes;
secondary carboxamide | anticoronaviral agent;
protease inhibitor |
| e-52862 | [no description available] | medium | 1 | 0 | | |
| ly2811376 | [no description available] | medium | 1 | 0 | | |
| anagliptin | [no description available] | medium | 1 | 0 | amino acid amide | |
| gardiquimod | [no description available] | medium | 1 | 0 | | |
| grazoprevir | [no description available] | medium | 1 | 0 | aromatic ether;
azamacrocycle;
carbamate ester;
cyclopropanes;
lactam;
N-sulfonylcarboxamide;
quinoxaline derivative | antiviral drug;
hepatitis C protease inhibitor;
hepatoprotective agent |
| abt-450 | [no description available] | medium | 1 | 0 | | |
| letermovir | [no description available] | medium | 1 | 0 | | |
| sofosbuvir | [no description available] | medium | 1 | 0 | isopropyl ester;
L-alanyl ester;
nucleotide conjugate;
organofluorine compound;
phosphoramidate ester | antiviral drug;
hepatitis C protease inhibitor;
prodrug |
| 5-(4-amino-1-propan-2-yl-3-pyrazolo[3,4-d]pyrimidinyl)-1,3-benzoxazol-2-amine | [no description available] | medium | 1 | 0 | benzoxazole | |
| blz 945 | [no description available] | medium | 1 | 0 | | |
| azd3839 | [no description available] | medium | 1 | 0 | | |
| pf 3084014 | [no description available] | medium | 1 | 0 | | |
| unc 0638 | [no description available] | medium | 1 | 0 | quinazolines | |
| gs-9620 | [no description available] | medium | 1 | 0 | | |
| n-((5-(methanesulfonyl)pyridin-2-yl)methyl)-6-methyl-5-(1-methyl-1h-pyrazol-5-yl)-2-oxo-1-(3-(trifluoromethyl)phenyl)-1,2-dihydropyridine-3-carboxamide | [no description available] | medium | 1 | 0 | | |
| bms 708163 | [no description available] | medium | 1 | 0 | oxadiazole;
ring assembly | |
| 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 |
| 1-(5-((2,4-difluorophenyl)thio)-4-nitrothiophen-2-yl)ethanone | [no description available] | medium | 1 | 0 | | |
| gsk525762a | [no description available] | medium | 1 | 0 | benzodiazepine | |
| ML240 | [no description available] | medium | 1 | 0 | aromatic amine;
aromatic ether;
benzimidazoles;
primary amino compound;
quinazolines;
secondary amino compound | antineoplastic agent |
| birinapant | [no description available] | medium | 1 | 0 | dipeptide | |
| ly2886721 | [no description available] | medium | 1 | 0 | | |
| nms-p118 | [no description available] | medium | 1 | 0 | | |
| tubastatin a | [no description available] | medium | 1 | 0 | hydroxamic acid;
pyridoindole;
tertiary amino compound | EC 3.5.1.98 (histone deacetylase) inhibitor |
| pracinostat | [no description available] | medium | 1 | 0 | benzimidazole;
hydroxamic acid;
olefinic compound;
tertiary amino compound | antimalarial;
antineoplastic agent;
apoptosis inducer;
EC 3.5.1.98 (histone deacetylase) inhibitor |
| spautin-1 | [no description available] | medium | 1 | 0 | | |
| ldn 57444 | [no description available] | medium | 1 | 0 | | |
| gsk1210151a | [no description available] | medium | 1 | 0 | imidazoquinoline | |
| i-bet726 | [no description available] | medium | 1 | 0 | | |
| acy-1215 | [no description available] | medium | 1 | 0 | pyrimidinecarboxylic acid | |
| cudc-907 | [no description available] | medium | 1 | 0 | | |
| mobic | [no description available] | medium | 1 | 0 | 1,3-thiazoles;
benzothiazine;
monocarboxylic acid amide | analgesic;
antirheumatic drug;
cyclooxygenase 2 inhibitor;
non-steroidal anti-inflammatory drug |
| tipranavir | [no description available] | medium | 1 | 0 | sulfonamide | antiviral drug;
HIV protease inhibitor |
| tasquinimod | [no description available] | medium | 1 | 0 | | |
| gsk1265744 | [no description available] | medium | 1 | 0 | difluorobenzene;
monocarboxylic acid amide;
organic heterotricyclic compound;
secondary carboxamide | HIV-1 integrase inhibitor |
| abt-267 | [no description available] | medium | 1 | 0 | aromatic amide;
carbamate ester;
dipeptide;
pyrrolidines | antiviral drug;
hepatitis C virus nonstructural protein 5A inhibitor |
| abt-333 | [no description available] | medium | 1 | 0 | aromatic ether;
naphthalenes;
pyrimidone;
sulfonamide | antiviral drug;
nonnucleoside hepatitis C virus polymerase inhibitor |
| rgfp966 | [no description available] | medium | 1 | 0 | | |
| rg2833 | [no description available] | medium | 1 | 0 | | |
| pi-1840 | [no description available] | medium | 1 | 0 | | |
| acy-738 | [no description available] | medium | 1 | 0 | | |
| pelabresib | [no description available] | medium | 1 | 0 | monochlorobenzenes;
organic heterotricyclic compound;
primary carboxamide | antineoplastic agent;
bromodomain-containing protein 4 inhibitor |
| gs-5806 | [no description available] | medium | 1 | 0 | | |
| doravirine | [no description available] | medium | 1 | 0 | | |
| gn6958 | [no description available] | medium | 1 | 0 | | |
| vx-787 | [no description available] | medium | 1 | 0 | | |
| ledipasvir | [no description available] | medium | 1 | 0 | azaspiro compound;
benzimidazole;
bridged compound;
carbamate ester;
carboxamide;
fluorenes;
imidazoles;
L-valine derivative;
N-acylpyrrolidine;
organofluorine compound | antiviral drug;
hepatitis C protease inhibitor |
| gs-5816 | [no description available] | medium | 1 | 0 | carbamate ester;
ether;
imidazoles;
L-valine derivative;
N-acylpyrrolidine;
organic heteropentacyclic compound;
ring assembly | antiviral drug;
hepatitis C virus nonstructural protein 5A inhibitor |
| g007-lk | [no description available] | medium | 1 | 0 | | |
| 4-((1-butyl-3-phenylureido)methyl)-n-hydroxybenzamide | [no description available] | medium | 1 | 0 | | |
| selinexor | [no description available] | medium | 1 | 0 | | |
| verdinexor | [no description available] | medium | 1 | 0 | | |
| cb-839 | [no description available] | medium | 1 | 0 | | |
| mk-8742 | [no description available] | medium | 1 | 0 | carbamate ester;
imidazoles;
L-valine derivative;
N-acylpyrrolidine;
organic heterotetracyclic compound;
ring assembly | antiviral drug;
hepatitis C virus nonstructural protein 5A inhibitor;
hepatoprotective agent |
| atglistatin | [no description available] | medium | 1 | 0 | | |
| xen445 | [no description available] | medium | 1 | 0 | | |
| santacruzamate a | [no description available] | medium | 1 | 0 | organonitrogen compound;
organooxygen compound | |
| ldc4297 | [no description available] | medium | 1 | 0 | aromatic ether;
piperidines;
pyrazoles;
pyrazolotriazine;
secondary amino compound | antineoplastic agent;
antiviral agent;
apoptosis inducer;
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor |
| enasidenib | [no description available] | medium | 1 | 0 | 1,3,5-triazines;
aminopyridine;
aromatic amine;
organofluorine compound;
secondary amino compound;
tertiary alcohol | antineoplastic agent;
EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor |
| s 8932 | [no description available] | medium | 1 | 0 | aromatic amine;
C-nucleoside;
carboxylic ester;
nitrile;
phosphoramidate ester;
pyrrolotriazine | anticoronaviral agent;
antiviral drug;
prodrug |
| entecavir | [no description available] | medium | 1 | 0 | 2-aminopurines;
oxopurine;
primary alcohol;
secondary alcohol | antiviral drug;
EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor |
| acyclovir | [no description available] | medium | 1 | 0 | 2-aminopurines;
oxopurine | antimetabolite;
antiviral drug |
| nu 1025 | [no description available] | medium | 1 | 0 | phenols;
quinazolines | EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor |
| didanosine | [no description available] | medium | 1 | 0 | purine 2',3'-dideoxyribonucleoside | antimetabolite;
antiviral drug;
EC 2.4.2.1 (purine-nucleoside phosphorylase) inhibitor;
geroprotector;
HIV-1 reverse transcriptase inhibitor |
| ganciclovir | [no description available] | medium | 1 | 0 | 2-aminopurines;
oxopurine | antiinfective agent;
antiviral drug |
| valacyclovir | [no description available] | medium | 1 | 0 | L-valyl ester | antiviral drug |
| penciclovir | [no description available] | medium | 1 | 0 | 2-aminopurines;
propane-1,3-diols | antiviral drug |
| 4-hydroxyquinazoline | [no description available] | medium | 1 | 0 | quinazolines | |
| tegaserod | [no description available] | medium | 1 | 0 | carboxamidine;
guanidines;
hydrazines;
indoles | gastrointestinal drug;
serotonergic agonist |
| norclozapine | [no description available] | medium | 1 | 0 | dibenzodiazepine;
organochlorine compound;
piperazines | delta-opioid receptor agonist;
metabolite;
serotonergic antagonist |
| 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 |
| 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 |
| azilsartan | [no description available] | medium | 1 | 0 | 1,2,4-oxadiazole;
aromatic ether;
benzimidazolecarboxylic acid | angiotensin receptor antagonist;
antihypertensive agent |
| hesperadin | [no description available] | medium | 1 | 0 | | |
| 6-bromoindirubin-3'-acetoxime | [no description available] | medium | 1 | 0 | | |
| n'-(3,4-dihydroxybenzylidene)-3-hydroxy-2-naphthahydrazide | [no description available] | medium | 1 | 0 | catechols;
hydrazide;
hydrazone;
naphthols | EC 3.6.5.5 (dynamin GTPase) inhibitor |
| XL413 | [no description available] | medium | 1 | 0 | benzofuropyrimidine;
organochlorine compound;
pyrrolidines | antineoplastic agent;
EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor |
| me0328 | [no description available] | medium | 1 | 0 | | |
| nvp-tnks656 | [no description available] | medium | 1 | 0 | | |