pateamine A: a 19-membered macrolide; structure in first source; inhibits eukaryotic translation initiation [MeSH]
pateamine : A marine macrodiolide that is isolated from the sponge Mycale hentscheli and exhibits anticancer and antiviral properties [CHeBI]
| Substance | Studies | Classes | Roles | First Year | Last Year | Average Age | Relationship Strength | Trials | pre-1990 | 1990's | 2000's | 2010's | post-2020 |
|---|
| 2-(4-methyl-1,3-thiazol-5-yl)ethanol | | 1,3-thiazoles;
primary alcohol | Escherichia coli metabolite;
human metabolite;
Saccharomyces cerevisiae metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2-aminothiazole | | 1,3-thiazoles;
primary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| famotidine | | 1,3-thiazoles;
guanidines;
sulfonamide | anti-ulcer drug;
H2-receptor antagonist;
P450 inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| nizatidine | | 1,3-thiazoles;
C-nitro compound;
carboxamidine;
organic sulfide;
tertiary amino compound | anti-ulcer drug;
cholinergic drug;
H2-receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| phthalylsulfathiazole | | 1,3-thiazoles;
dicarboxylic acid monoamide;
sulfonamide antibiotic;
sulfonamide | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| succinylsulfathiazole | | 1,3-thiazoles | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| sulfathiazole | | 1,3-thiazoles;
substituted aniline;
sulfonamide antibiotic;
sulfonamide | antiinfective agent;
drug allergen;
EC 2.5.1.15 (dihydropteroate synthase) inhibitor;
environmental contaminant;
xenobiotic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| thiabendazole | | 1,3-thiazoles;
benzimidazole fungicide;
benzimidazoles | antifungal agrochemical;
antinematodal drug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| niridazole | | 1,3-thiazoles;
C-nitro compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| thiazoles | | 1,3-thiazoles;
mancude organic heteromonocyclic parent;
monocyclic heteroarene | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4-methylthiazole | | 1,3-thiazoles | Maillard reaction product | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2-aminothiazoline | | 1,3-thiazoles;
primary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2-amino-delta(2)-thiazoline-4-carboxylic acid | | 1,3-thiazoles;
amino acid zwitterion;
sulfur-containing amino acid | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2-(alpha-thenoylamino)-2-nitro-5-thiazole | | 1,3-thiazoles;
C-nitro compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2-isobutyl-1,3-thiazole | | 1,3-thiazoles | flavouring agent;
Maillard reaction product;
pheromone | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| N(4)-acetylsulfathiazole | | 1,3-thiazoles;
acetamides;
sulfonamide | marine xenobiotic metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| disperse blue 124 | | 1,3-thiazoles;
monoazo compound;
tertiary amine | allergen;
dye;
hapten | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| thifluzamide | | 1,3-thiazoles;
anilide fungicide;
aromatic amide;
aromatic ether;
dibromobenzene;
organofluorine compound | antifungal agrochemical;
EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2-(2-aminoethyl)thiazole | | 1,3-thiazoles | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| thiamethoxam | | 1,3-thiazoles;
2-nitroguanidine derivative;
organochlorine compound;
oxadiazane | antifeedant;
carcinogenic agent;
environmental contaminant;
neonicotinoid insectide;
xenobiotic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ritonavir | | 1,3-thiazoles;
carbamate ester;
carboxamide;
L-valine derivative;
ureas | antiviral drug;
environmental contaminant;
HIV protease inhibitor;
xenobiotic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| xv 638 | | 1,3-thiazoles;
benzamides;
diazepanone;
diol;
secondary alcohol;
secondary carboxamide;
ureas | HIV protease inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tiazofurin | | 1,3-thiazoles;
C-glycosyl compound;
monocarboxylic acid amide | antineoplastic agent;
EC 1.1.1.205 (IMP dehydrogenase) inhibitor;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ravuconazole | | 1,3-thiazoles;
fluorobenzenes;
nitrile;
tertiary alcohol;
triazoles | antifungal drug;
antileishmanial agent;
EC 1.14.14.154 (sterol 14alpha-demethylase) inhibitor;
ergosterol biosynthesis inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| camalexin | | 1,3-thiazoles;
indole phytoalexin | metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 1-(4-chlorophenyl)-3-[4-methyl-2-(thiophen-2-yl)-1,3-thiazol-5-yl]urea | | 1,3-thiazoles;
monochlorobenzenes;
phenylureas;
thiophenes | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bms 387032 | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dasatinib | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cefodizime | | 1,3-thiazoles;
cephalosporin;
oxime O-ether | antibacterial drug;
EC 1.14.18.1 (tyrosinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cefteram pivoxil | | 1,3-thiazoles;
cephams;
oxime O-ether;
pivaloyloxymethyl ester;
tetrazoles | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cystothiazole a | | 1,3-thiazoles;
biaryl;
enoate ester;
enol ether;
methyl ester;
organonitrogen heterocyclic antibiotic | antifungal agent;
antineoplastic agent;
bacterial metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ceftriaxone | | 1,2,4-triazines;
1,3-thiazoles;
cephalosporin;
oxime O-ether | antibacterial drug;
drug allergen;
EC 3.5.2.6 (beta-lactamase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cefetamet pivoxyl | | 1,3-thiazoles;
cephams;
oxime O-ether;
pivaloyloxymethyl ester | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| famotidine | | 1,3-thiazoles;
guanidines;
sulfonamide | anti-ulcer drug;
H2-receptor antagonist;
P450 inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cefotaxime | | 1,3-thiazoles;
cephalosporin;
oxime O-ether | antibacterial drug;
drug allergen | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| apratoxin a | | 1,3-thiazoles;
apratoxin | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| (6R,7R)-7-[[2-(2-amino-4-thiazolyl)-2-hydroxyimino-1-oxoethyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | | 1,3-thiazoles;
cephalosporin;
ketoxime | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| s 1006 | | 1,3-thiazoles;
carbamate ester;
carboxylic acid;
cephalosporin;
enamide;
secondary carboxamide | antibacterial drug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cinalukast | | 1,3-thiazoles;
carboxylic acid | anti-arrhythmia drug;
anti-asthmatic drug;
leukotriene antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cefditoren pivoxil | | 1,3-thiazoles;
cephams;
oxime O-ether;
pivaloyloxymethyl ester | antibacterial drug;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ixabepilone | | 1,3-thiazoles;
beta-hydroxy ketone;
epoxide;
lactam;
macrocycle | antineoplastic agent;
microtubule-destabilising agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| isavuconazole | | 1,3-thiazoles;
conazole antifungal drug;
difluorobenzene;
nitrile;
tertiary alcohol;
triazole antifungal drug | EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor;
ergosterol biosynthesis inhibitor;
orphan drug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gw 501516 | | 1,3-thiazoles;
aromatic ether;
aryl sulfide;
monocarboxylic acid;
organofluorine compound | carcinogenic agent;
PPARbeta/delta agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dolastatin 10 | | 1,3-thiazoles;
tetrapeptide | animal metabolite;
antineoplastic agent;
apoptosis inducer;
marine metabolite;
microtubule-destabilising agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ppi-0903 | | 1,3-thiazoles;
cephalosporin;
iminium betaine;
organic phosphoramidate;
oxime O-ether;
thiadiazoles | antibacterial drug;
antimicrobial agent;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| mirabegron | | 1,3-thiazoles;
aromatic amide;
ethanolamines;
monocarboxylic acid amide | beta-adrenergic agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dysidenin | | 1,3-thiazoles;
organochlorine compound;
secondary carboxamide;
tertiary carboxamide | animal metabolite;
marine metabolite;
toxin | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| masitinib | | 1,3-thiazoles;
benzamides;
N-alkylpiperazine;
pyridines | antineoplastic agent;
antirheumatic drug;
tyrosine kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ethaboxam | | 1,3-thiazoles;
aromatic amide;
aromatic amine;
nitrile;
secondary amino compound;
thiophenes | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ym 216391 | | 1,3-oxazoles;
1,3-thiazoles;
azamacrocycle;
benzenes;
heterodetic cyclic peptide | antineoplastic agent;
bacterial metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| fluensulfone | | 1,3-thiazoles;
olefinic compound;
organochlorine pesticide;
organofluorine pesticide;
sulfone | agrochemical;
nematicide | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 5-(5-nitrothiazol-2-ylthio)-1,3,4-thiadiazol-2-amine | | 1,3-thiazoles;
C-nitro compound;
organic sulfide;
primary amino compound;
thiadiazoles | antibacterial agent;
c-Jun N-terminal kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| lcl161 | | 1,3-thiazoles;
aromatic ketone;
L-alanine derivative;
monofluorobenzenes;
N-acylpyrrolidine | antineoplastic agent;
apoptosis inducer | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cobicistat | | 1,3-thiazoles;
carbamate ester;
monocarboxylic acid amide;
morpholines;
ureas | P450 inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cyclopentylidene-[4-(4-chlorophenyl)thiazol-2-yl]hydrazone | | 1,3-thiazoles;
hydrazone;
monochlorobenzenes | EC 2.3.1.48 (histone acetyltransferase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dabrafenib | | 1,3-thiazoles;
aminopyrimidine;
organofluorine compound;
sulfonamide | anticoronaviral agent;
antineoplastic agent;
B-Raf inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| mobic | | 1,3-thiazoles;
benzothiazine;
monocarboxylic acid amide | analgesic;
antirheumatic drug;
cyclooxygenase 2 inhibitor;
non-steroidal anti-inflammatory drug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| oxathiapiprolin | | 1,3-thiazoles;
isoxazoline;
N-acylpiperidine;
organofluorine compound;
pyrazoles;
tertiary carboxamide | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| LimKi 3 | | 1,3-thiazoles;
dichlorobenzene;
organofluorine compound;
pyrazoles;
secondary carboxamide | LIM kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| clothianidin | | 1,3-thiazoles;
2-nitroguanidine derivative;
clothianidin;
organochlorine compound | environmental contaminant;
neonicotinoid insectide;
nicotinic acetylcholine receptor agonist;
xenobiotic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| althiomycin | | 1,3-thiazoles;
aldoxime;
ether;
gamma-lactam;
pentapeptide;
peptide antibiotic;
primary alcohol;
pyrroline;
secondary carboxamide;
tertiary carboxamide | antibacterial agent;
bacterial metabolite;
protein synthesis inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| clothianidin | | 1,3-thiazoles;
2-nitroguanidine derivative;
clothianidin;
organochlorine compound | environmental contaminant;
neonicotinoid insectide;
nicotinic acetylcholine receptor agonist;
xenobiotic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| colibactin | | 1,3-thiazoles;
azaspiro compound;
polyketide;
pyrroline;
secondary carboxamide | alkylating agent;
carcinogenic agent;
Escherichia coli metabolite;
genotoxin | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| quinacrine | | acridines;
aromatic ether;
organochlorine compound;
tertiary amino compound | antimalarial;
EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 8-hydroxy-2-(di-n-propylamino)tetralin | | phenols;
tertiary amino compound;
tetralins | serotonergic antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| sk&f 77434 | | benzazepine;
catechols;
tertiary amino compound | dopamine agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pd 173074 | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ethylisopropylamiloride | | aromatic amine;
guanidines;
monocarboxylic acid amide;
organochlorine compound;
pyrazines;
tertiary amino compound | anti-arrhythmia drug;
neuroprotective agent;
sodium channel blocker | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| methylbufotenin | | aromatic ether;
tertiary amino compound;
tryptamine alkaloid | hallucinogen;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ro 48-8071 | | aromatic ether;
aromatic ketone;
bromobenzenes;
monofluorobenzenes;
olefinic compound;
tertiary amino compound | antineoplastic agent;
EC 5.4.99.7 (lanosterol synthase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| amiodarone | | 1-benzofurans;
aromatic ketone;
organoiodine compound;
tertiary amino compound | cardiovascular drug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| amodiaquine | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| antazoline | | aromatic amine;
imidazolines;
tertiary amino compound | cholinergic antagonist;
H1-receptor antagonist;
xenobiotic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| azelastine | | monochlorobenzenes;
phthalazines;
tertiary amino compound | anti-allergic agent;
anti-asthmatic drug;
bronchodilator agent;
EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor;
H1-receptor antagonist;
platelet aggregation inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| benefin | | C-nitro compound;
organofluorine compound;
substituted aniline;
tertiary amino compound | agrochemical;
herbicide | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| biperiden | | piperidines;
tertiary alcohol;
tertiary amino compound | antidote to sarin poisoning;
antidyskinesia agent;
antiparkinson drug;
muscarinic antagonist;
parasympatholytic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bromhexine | | organobromine compound;
substituted aniline;
tertiary amino compound | mucolytic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bromodiphenhydramine | | organobromine compound;
tertiary amino compound | antimicrobial agent;
H1-receptor antagonist;
muscarinic antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bupivacaine | | aromatic amide;
piperidinecarboxamide;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| verapamil | | aromatic ether;
nitrile;
polyether;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| carbinoxamine | | monochlorobenzenes;
pyridines;
tertiary amino compound | anti-allergic agent;
antiparkinson drug;
H1-receptor antagonist;
muscarinic antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| chlorambucil | | aromatic amine;
monocarboxylic acid;
nitrogen mustard;
organochlorine compound;
tertiary amino compound | alkylating agent;
antineoplastic agent;
carcinogenic agent;
drug allergen;
immunosuppressive agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| chloroquine | | aminoquinoline;
organochlorine compound;
secondary amino compound;
tertiary amino compound | anticoronaviral agent;
antimalarial;
antirheumatic drug;
autophagy inhibitor;
dermatologic drug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| chlorpheniramine | | monochlorobenzenes;
pyridines;
tertiary amino compound | anti-allergic agent;
antidepressant;
antipruritic drug;
H1-receptor antagonist;
histamine antagonist;
serotonin uptake inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| citalopram | | 2-benzofurans;
cyclic ether;
nitrile;
organofluorine compound;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| clofedanol | | diarylmethane;
tertiary amino compound | antitussive | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cyclopentolate | | carboxylic ester;
tertiary alcohol;
tertiary amino compound | diagnostic agent;
muscarinic antagonist;
mydriatic agent;
parasympatholytic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cycrimine | | piperidines;
tertiary alcohol;
tertiary amino compound | antidyskinesia agent;
antiparkinson drug;
muscarinic antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dibucaine | | aromatic ether;
monocarboxylic acid amide;
tertiary amino compound | topical anaesthetic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dilacor xr | | acetate ester;
aromatic ether;
benzothiazepine;
lactam;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| diphenhydramine | | ether;
tertiary amino compound | anti-allergic agent;
antidyskinesia agent;
antiemetic;
antiparkinson drug;
antipruritic drug;
antitussive;
H1-receptor antagonist;
local anaesthetic;
muscarinic antagonist;
oneirogen;
sedative | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dipyridamole | | piperidines;
pyrimidopyrimidine;
tertiary amino compound;
tetrol | adenosine phosphodiesterase inhibitor;
EC 3.5.4.4 (adenosine deaminase) inhibitor;
platelet aggregation inhibitor;
vasodilator agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| disopyramide | | monocarboxylic acid amide;
pyridines;
tertiary amino compound | anti-arrhythmia drug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 1-phenyl-2-palmitoylamino-3-morpholino-1-propanol | | benzyl alcohols;
fatty amide;
morpholines;
secondary alcohol;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| doxepin | | dibenzooxepine;
tertiary amino compound | antidepressant | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| profenamine | | phenothiazines;
tertiary amino compound | adrenergic antagonist;
antidyskinesia agent;
antiparkinson drug;
histamine antagonist;
muscarinic antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| flavoxate | | carboxylic ester;
flavones;
piperidines;
tertiary amino compound | antispasmodic drug;
muscarinic antagonist;
parasympatholytic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| flurazepam | | 1,4-benzodiazepinone;
monofluorobenzenes;
organochlorine compound;
tertiary amino compound | anticonvulsant;
anxiolytic drug;
GABAA receptor agonist;
sedative | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| vanoxerine | | ether;
N-alkylpiperazine;
organofluorine compound;
tertiary amino compound | dopamine uptake inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gbr 12935 | | ether;
N-alkylpiperazine;
tertiary amino compound | dopamine uptake inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| hydroxychloroquine | | aminoquinoline;
organochlorine compound;
primary alcohol;
secondary amino compound;
tertiary amino compound | anticoronaviral agent;
antimalarial;
antirheumatic drug;
dermatologic drug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| lidocaine | | benzenes;
monocarboxylic acid amide;
tertiary amino compound | anti-arrhythmia drug;
drug allergen;
environmental contaminant;
local anaesthetic;
xenobiotic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| isothipendyl | | aromatic amine;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ketotifen | | cyclic ketone;
olefinic compound;
organic heterotricyclic compound;
organosulfur heterocyclic compound;
piperidines;
tertiary amino compound | anti-asthmatic drug;
H1-receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| lofepramine | | aromatic ketone;
dibenzoazepine;
monochlorobenzenes;
tertiary amino compound | antidepressant | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4-(dimethylamino)-n-(7-(hydroxyamino)-7-oxoheptyl)benzamide | | benzamides;
hydroxamic acid;
secondary carboxamide;
tertiary amino compound | antineoplastic agent;
apoptosis inducer;
EC 3.5.1.98 (histone deacetylase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| meperidine | | ethyl ester;
piperidinecarboxylate ester;
tertiary amino compound | antispasmodic drug;
kappa-opioid receptor agonist;
mu-opioid receptor agonist;
opioid analgesic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| mesoridazine | | phenothiazines;
sulfoxide;
tertiary amino compound | dopaminergic antagonist;
first generation antipsychotic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| methadone | | benzenes;
diarylmethane;
ketone;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| methiothepin | | aryl sulfide;
dibenzothiepine;
N-alkylpiperazine;
tertiary amino compound | antipsychotic agent;
dopaminergic antagonist;
geroprotector;
serotonergic antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| metoclopramide | | benzamides;
monochlorobenzenes;
substituted aniline;
tertiary amino compound | antiemetic;
dopaminergic antagonist;
environmental contaminant;
gastrointestinal drug;
xenobiotic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| minoxidil | | dialkylarylamine;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| monodansylcadaverine | | aminonaphthalene;
primary amino compound;
sulfonamide;
tertiary amino compound | EC 2.3.2.13 (protein-glutamine gamma-glutamyltransferase) inhibitor;
fluorochrome;
protective agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| mosapramine | | azaspiro compound;
dibenzoazepine;
organochlorine compound;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| clorgyline | | aromatic ether;
dichlorobenzene;
terminal acetylenic compound;
tertiary amino compound | antidepressant;
EC 1.4.3.4 (monoamine oxidase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| nefopam | | benzoxazocine;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| nicardipine | | benzenes;
C-nitro compound;
diester;
dihydropyridine;
methyl ester;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| orphenadrine | | ether;
tertiary amino compound | antidyskinesia agent;
antiparkinson drug;
H1-receptor antagonist;
muscarinic antagonist;
muscle relaxant;
NMDA receptor antagonist;
parasympatholytic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| benoxinate | | amino acid ester;
benzoate ester;
substituted aniline;
tertiary amino compound | drug allergen;
local anaesthetic;
topical anaesthetic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| oxybutynin | | acetylenic compound;
carboxylic ester;
racemate;
tertiary alcohol;
tertiary amino compound | antispasmodic drug;
calcium channel blocker;
local anaesthetic;
muscarinic antagonist;
muscle relaxant;
parasympatholytic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pheniramine | | pyridines;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pipamperone | | aromatic ketone;
bipiperidines;
monocarboxylic acid amide;
organofluorine compound;
tertiary amino compound | dopaminergic antagonist;
first generation antipsychotic;
serotonergic antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| piromidic acid | | monocarboxylic acid;
pyridopyrimidine;
pyrrolidines;
quinolone antibiotic;
tertiary amino compound | antibacterial drug;
DNA synthesis inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pj-34 | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| procaine | | benzoate ester;
substituted aniline;
tertiary amino compound | central nervous system depressant;
drug allergen;
local anaesthetic;
peripheral nervous system drug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| propiomazine | | aromatic ketone;
phenothiazines;
tertiary amino compound | dopaminergic antagonist;
histamine antagonist;
muscarinic antagonist;
phenothiazine antipsychotic drug;
sedative;
serotonergic antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| psilocin | | hydroxyindoles;
phenols;
tertiary amino compound;
tryptamine alkaloid | drug metabolite;
fungal metabolite;
hallucinogen;
human xenobiotic metabolite;
serotonergic agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 7-chloro-3-methyl-1-phenyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol | | benzazepine;
organochlorine compound;
tertiary amino compound | dopaminergic antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| setiptiline | | tertiary amino compound;
tetracyclic antidepressant | alpha-adrenergic antagonist;
serotonergic antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| sibutramine | | organochlorine compound;
tertiary amino compound | anti-obesity agent;
serotonin uptake inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| spiperone | | aromatic ketone;
azaspiro compound;
organofluorine compound;
piperidines;
tertiary amino compound | alpha-adrenergic antagonist;
antipsychotic agent;
dopaminergic antagonist;
psychotropic drug;
serotonergic antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tetracaine | | benzoate ester;
tertiary amino compound | local anaesthetic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tilorone | | aromatic ether;
diether;
fluoren-9-ones;
tertiary amino compound | anti-inflammatory agent;
antineoplastic agent;
antiviral agent;
interferon inducer;
nicotinic acetylcholine receptor agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tosufloxacin | | 1,8-naphthyridine derivative;
amino acid;
aminopyrrolidine;
monocarboxylic acid;
organofluorine compound;
primary amino compound;
quinolone antibiotic;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| n,n,n',n'-tetrakis(2-pyridylmethyl)ethylenediamine | | N-substituted diamine;
pyridines;
tertiary amino compound | apoptosis inducer;
chelator;
copper chelator | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ultram | | aromatic ether;
tertiary alcohol;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| trimethobenzamide | | benzamides;
tertiary amino compound | antiemetic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| trimipramine | | dibenzoazepine;
tertiary amino compound | antidepressant;
environmental contaminant;
xenobiotic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| venlafaxine | | cyclohexanols;
monomethoxybenzene;
tertiary alcohol;
tertiary amino compound | adrenergic uptake inhibitor;
analgesic;
antidepressant;
dopamine uptake inhibitor;
environmental contaminant;
serotonin uptake inhibitor;
xenobiotic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| zotepine | | dibenzothiepine;
tertiary amino compound | alpha-adrenergic drug;
second generation antipsychotic;
serotonergic drug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| phentolamine | | imidazoles;
phenols;
substituted aniline;
tertiary amino compound | alpha-adrenergic antagonist;
vasodilator agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| vincristine | | acetate ester;
formamides;
methyl ester;
organic heteropentacyclic compound;
organic heterotetracyclic compound;
tertiary alcohol;
tertiary amino compound;
vinca alkaloid | antineoplastic agent;
drug;
microtubule-destabilising agent;
plant metabolite;
tubulin modulator | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| aminopyrine | | pyrazolone;
tertiary amino compound | antipyretic;
environmental contaminant;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug;
xenobiotic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tetrabenazine | | benzoquinolizine;
cyclic ketone;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| acepromazine | | aromatic ketone;
methyl ketone;
phenothiazines;
tertiary amino compound | phenothiazine antipsychotic drug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| egtazic acid | | diether;
tertiary amino compound;
tetracarboxylic acid | chelator | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gramine | | aminoalkylindole;
indole alkaloid;
tertiary amino compound | antibacterial agent;
antiviral agent;
plant metabolite;
serotonergic antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| thenyldiamine | | dialkylarylamine;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4-(dimethylamino)benzaldehyde | | benzaldehydes;
substituted aniline;
tertiary amino compound | chromogenic compound | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2-diethylaminoethanol | | ethanolamines;
primary alcohol;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| triethanolamine | | amino alcohol;
tertiary amino compound;
triol | buffer;
surfactant | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4-nitrosodimethylaniline | | dimethylaniline;
nitroso compound;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| triethylenediamine | | bridged compound;
diamine;
saturated organic heterobicyclic parent;
tertiary amino compound | antioxidant;
catalyst;
reagent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| galantamine | | benzazepine alkaloid fundamental parent;
benzazepine alkaloid;
organic heterotetracyclic compound;
tertiary amino compound | antidote to curare poisoning;
cholinergic drug;
EC 3.1.1.7 (acetylcholinesterase) inhibitor;
EC 3.1.1.8 (cholinesterase) inhibitor;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| beta-erythroidine | | delta-lactone;
indole alkaloid;
organic heterotetracyclic compound;
tertiary amino compound | muscle relaxant;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| psilocybin | | organic phosphate;
tertiary amino compound;
tryptamine alkaloid | fungal metabolite;
hallucinogen;
prodrug;
serotonergic agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| neutral red base | | aromatic amine;
phenazines;
primary amino compound;
tertiary amino compound | acid-base indicator;
dye;
two-colour indicator | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| benzydamine | | aromatic ether;
indazoles;
tertiary amino compound | analgesic;
central nervous system stimulant;
hallucinogen;
local anaesthetic;
non-steroidal anti-inflammatory drug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4-dimethylaminopyridine | | dialkylarylamine;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| prothipendyl | | aromatic amine;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dymanthine | | tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| azaperone | | aminopyridine;
aromatic ketone;
monofluorobenzenes;
N-alkylpiperazine;
N-arylpiperazine;
tertiary amino compound | antipsychotic agent;
dopaminergic antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| glaucine | | aporphine alkaloid;
organic heterotetracyclic compound;
polyether;
tertiary amino compound | antibacterial agent;
antineoplastic agent;
antitussive;
muscle relaxant;
NF-kappaB inhibitor;
plant metabolite;
platelet aggregation inhibitor;
rat metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| glyphosphine | | glycine derivative;
phosphonic acids;
tertiary amino compound | plant growth retardant | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| c.i. solvent yellow 56 | | azobenzenes;
substituted aniline;
tertiary amino compound | dye;
mutagen | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4-dimethylaminophenol | | dialkylarylamine;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ethyl 4-dimethylaminobenzoate | | benzoate ester;
ethyl ester;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| mopidamol | | dialkylarylamine;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| thenalidine | | dialkylarylamine;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| oryzalin | | aromatic amine;
C-nitro compound;
sulfonamide;
tertiary amino compound | agrochemical;
antimitotic;
herbicide | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pirimicarb | | aminopyrimidine;
carbamate ester;
tertiary amino compound | agrochemical;
carbamate insecticide;
EC 3.1.1.7 (acetylcholinesterase) inhibitor;
environmental contaminant;
insecticide;
xenobiotic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dihydro-beta-erythroidine | | delta-lactone;
organic heterotetracyclic compound;
tertiary amino compound | nicotinic antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| propamocarb | | carbamate ester;
carbamate fungicide;
tertiary amino compound | antifungal agrochemical;
environmental contaminant;
xenobiotic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tridemorph | | morpholines;
tertiary amino compound | antifungal agrochemical | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| amitraz | | formamidines;
tertiary amino compound | acaricide;
environmental contaminant;
insecticide;
xenobiotic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| butaclamol | | amino alcohol;
organic heteropentacyclic compound;
tertiary alcohol;
tertiary amino compound | dopaminergic antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2-methyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline | | isoquinolinol;
tertiary amino compound | human metabolite;
neurotoxin;
rat metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| vx | | organic thiophosphate;
tertiary amino compound | EC 3.1.1.7 (acetylcholinesterase) inhibitor;
neurotoxin | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| vindesine | | methyl ester;
organic heteropentacyclic compound;
organic heterotetracyclic compound;
primary carboxamide;
tertiary alcohol;
tertiary amino compound;
vinca alkaloid | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| miglustat | | piperidines;
tertiary amino compound | anti-HIV agent;
EC 2.4.1.80 (ceramide glucosyltransferase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| loceryl | | morpholine antifungal drug;
tertiary amino compound | EC 1.14.13.132 (squalene monooxygenase) inhibitor;
EC 1.3.1.70 (Delta(14)-sterol reductase) inhibitor;
EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| mifepristone | | 3-oxo-Delta(4) steroid;
acetylenic compound;
tertiary amino compound | abortifacient;
contraceptive drug;
hormone antagonist;
synthetic oral contraceptive | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| carmoxirole | | indolecarboxylic acid;
tertiary amino compound;
tetrahydropyridine | antihypertensive agent;
dopamine agonist;
platelet aggregation inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| naxagolide | | organic heterotricyclic compound;
phenols;
tertiary amino compound | anticonvulsant;
antiparkinson drug;
dopamine agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| temafloxacin | | amino acid;
monocarboxylic acid;
N-arylpiperazine;
organofluorine compound;
quinolone antibiotic;
quinolone;
secondary amino compound;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tiagabine | | beta-amino acid;
piperidinemonocarboxylic acid;
tertiary amino compound;
thiophenes | anticonvulsant;
GABA reuptake inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| eliprodil | | monochlorobenzenes;
monofluorobenzenes;
piperidines;
secondary alcohol;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| irinotecan | | carbamate ester;
delta-lactone;
N-acylpiperidine;
pyranoindolizinoquinoline;
ring assembly;
tertiary alcohol;
tertiary amino compound | antineoplastic agent;
apoptosis inducer;
EC 5.99.1.2 (DNA topoisomerase) inhibitor;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| carfentanil | | methyl ester;
piperidines;
tertiary amino compound;
tertiary carboxamide | mu-opioid receptor agonist;
opioid analgesic;
tranquilizing drug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| acridine orange | | aminoacridines;
aromatic amine;
tertiary amino compound | fluorochrome;
histological dye | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tenocyclidine | | piperidines;
tertiary amino compound;
thiophenes | central nervous system stimulant;
hallucinogen;
neuroprotective agent;
NMDA receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| nelfinavir | | aryl sulfide;
benzamides;
organic heterobicyclic compound;
phenols;
secondary alcohol;
tertiary amino compound | antineoplastic agent;
HIV protease inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| plerixafor | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| nile red | | aromatic amine;
cyclic ketone;
organic heterotetracyclic compound;
tertiary amino compound | fluorochrome;
histological dye | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cephalotaxine | | benzazepine alkaloid fundamental parent;
benzazepine alkaloid;
cyclic acetal;
enol ether;
organic heteropentacyclic compound;
secondary alcohol;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| d 888 | | aromatic ether;
nitrile;
tertiary amino compound | anti-arrhythmia drug;
calcium channel blocker;
vasodilator agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4-(diethylamino)benzaldehyde | | aromatic amine;
benzaldehydes;
tertiary amino compound | EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| spiramide | | aromatic ether;
azaspiro compound;
organofluorine compound;
piperidines;
tertiary amino compound | dopaminergic antagonist;
serotonergic antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| propildazine | | dialkylarylamine;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| uk 68798 | | aromatic ether;
sulfonamide;
tertiary amino compound | anti-arrhythmia drug;
potassium channel blocker | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| hp 873 | | 1,2-benzoxazoles;
aromatic ether;
aromatic ketone;
methyl ketone;
monoamine;
organofluorine compound;
piperidines;
tertiary amino compound | dopaminergic antagonist;
second generation antipsychotic;
serotonergic antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tubulosine | | beta-carbolines;
isoquinoline alkaloid;
isoquinolines;
phenols;
secondary amino compound;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| voacamine | | alkaloid ester;
methyl ester;
monoterpenoid indole alkaloid;
organic heteropentacyclic compound;
tertiary amino compound | angiogenesis inhibitor;
antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dauricine | | aromatic ether;
bisbenzylisoquinoline alkaloid;
isoquinolines;
phenols;
tertiary amino compound | plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| rivastigmine | | carbamate ester;
tertiary amino compound | cholinergic drug;
EC 3.1.1.8 (cholinesterase) inhibitor;
neuroprotective agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dimethylformamide-dimethylacetal | | acetal;
tertiary amino compound | chromatographic reagent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| n-(3-(dimethylamino)propyl)methacrylamide | | tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| n,n-diisopropylethylamine | | tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| spiroxamine | | dioxolane;
spiroketal;
tertiary amino compound | antifungal agrochemical;
environmental contaminant;
sterol biosynthesis inhibitor;
xenobiotic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| mor-14 | | hydroxypiperidine;
piperidine alkaloid;
tertiary amino compound | anti-HIV agent;
cardioprotective agent;
EC 3.2.1.20 (alpha-glucosidase) inhibitor;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| triflusulfuron-methyl | | 1,3,5-triazines;
aromatic ether;
benzoate ester;
methyl ester;
N-sulfonylurea;
organofluorine compound;
tertiary amino compound | agrochemical;
EC 2.2.1.6 (acetolactate synthase) inhibitor;
proherbicide | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| allocryptopine | | aromatic ether;
cyclic acetal;
cyclic ketone;
dibenzazecine alkaloid;
organic heterotetracyclic compound;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| sporidesmin | | aromatic ether;
cyclic ketone;
diketone;
organic disulfide;
organic heteropentacyclic compound;
organochlorine compound;
secondary alcohol;
tertiary alcohol;
tertiary amino compound | mycotoxin;
Wnt signalling activator | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ecgonine methyl ester | | methyl ester;
tertiary amino compound;
tropane alkaloid | analgesic;
central nervous system depressant;
metabolite;
mouse metabolite;
opioid analgesic;
peripheral nervous system drug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ecteinascidin 743 | | acetate ester;
azaspiro compound;
bridged compound;
hemiaminal;
isoquinoline alkaloid;
lactone;
organic heteropolycyclic compound;
organic sulfide;
oxaspiro compound;
polyphenol;
tertiary amino compound | alkylating agent;
angiogenesis modulating agent;
anti-inflammatory agent;
antineoplastic agent;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| aporphine | | aporphine alkaloid;
isoquinoline alkaloid fundamental parent;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| efonidipine | | C-nitro compound;
carboxylic ester;
dihydropyridine;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| mosapride | | aromatic ether;
benzamides;
monochlorobenzenes;
monofluorobenzenes;
morpholines;
secondary carboxamide;
substituted aniline;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| n-(4-(7-diethylamino-4-methylcoumarin-3-yl)phenyl)maleimide | | benzenes;
coumarins;
maleimides;
tertiary amino compound | fluorescent dye | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gefitinib | | aromatic ether;
monochlorobenzenes;
monofluorobenzenes;
morpholines;
quinazolines;
secondary amino compound;
tertiary amino compound | antineoplastic agent;
epidermal growth factor receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| lofentanil | | methyl ester;
piperidines;
tertiary amino compound;
tertiary carboxamide | mu-opioid receptor agonist;
opioid analgesic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 1-(1-(2-benzo(b)thienyl)cyclohexyl)piperidine | | 1-benzothiophenes;
piperidines;
tertiary amino compound | dopamine uptake inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| desvenlafaxine | | cyclohexanols;
phenols;
tertiary amino compound | antidepressant;
drug metabolite;
marine xenobiotic metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| xaliproden | | (trifluoromethyl)benzenes;
naphthalenes;
tertiary amino compound;
tetrahydropyridine | serotonergic agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ulipristal acetate | | 20-oxo steroid;
3-oxo-Delta(4) steroid;
acetate ester;
steroid ester;
tertiary amino compound | contraceptive drug;
progesterone receptor modulator;
progestin | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| sr 57227a | | dialkylarylamine;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ivabradine | | aromatic ether;
benzazepine;
carbobicyclic compound;
tertiary amino compound | cardiotonic drug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2,8-dinitroimipramine | | C-nitro compound;
dibenzoazepine;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| sk&f 83959 | | benzazepine;
catechols;
organochlorine compound;
tertiary amino compound | dopamine agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| corytuberine | | aporphine alkaloid;
aromatic ether;
organic heterotetracyclic compound;
polyphenol;
tertiary amino compound | plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 5,6-didehydrosparteine | | organic heterotetracyclic compound;
quinolizidine alkaloid;
tertiary amino compound | human xenobiotic metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| stephenanthrine | | cyclic acetal;
organic heterotetracyclic compound;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| hydromethylthionine | | aromatic amine;
phenothiazines;
tertiary amino compound | bacterial xenobiotic metabolite;
fluorochrome;
mouse metabolite;
rat metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| nbi 27914 | | dialkylarylamine;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| top 53 | | furonaphthodioxole;
gamma-lactone;
organic heterotetracyclic compound;
phenols;
tertiary amino compound | antineoplastic agent;
EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| antalarmin | | pyrrolopyrimidine;
tertiary amino compound | corticotropin-releasing factor receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| alpha-putrescinylthymine | | N-substituted putrescine;
pyrimidine nucleobase;
pyrimidone;
secondary amino compound;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dronedarone | | 1-benzofurans;
aromatic ether;
aromatic ketone;
sulfonamide;
tertiary amino compound | anti-arrhythmia drug;
environmental contaminant;
xenobiotic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2-(4-morpholinoanilino)-6-cyclohexylaminopurine | | morpholines;
purines;
secondary amino compound;
tertiary amino compound | adenosine A3 receptor antagonist;
antineoplastic agent;
Aurora kinase inhibitor;
cell dedifferentiation agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| l 778,123 | | imidazoles;
monochlorobenzenes;
nitrile;
piperazinone;
tertiary amino compound | antineoplastic agent;
EC 2.5.1.58 (protein farnesyltransferase) inhibitor;
EC 2.5.1.59 (protein geranylgeranyltransferase type I) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| vincaleukoblastine | | acetate ester;
indole alkaloid fundamental parent;
methyl ester;
organic heteropentacyclic compound;
organic heterotetracyclic compound;
tertiary alcohol;
tertiary amino compound;
vinca alkaloid | antineoplastic agent;
immunosuppressive agent;
microtubule-destabilising agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| noscapine | | aromatic ether;
benzylisoquinoline alkaloid;
cyclic acetal;
isobenzofuranone;
organic heterobicyclic compound;
organic heterotricyclic compound;
tertiary amino compound | antineoplastic agent;
antitussive;
apoptosis inducer;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| azaleucine | | alanine derivative;
leucine derivative;
non-proteinogenic alpha-amino acid;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| nsc 23766 | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gant 61 | | aminal;
dialkylarylamine;
pyridines;
substituted aniline;
tertiary amino compound | antineoplastic agent;
apoptosis inducer;
glioma-associated oncogene inhibitor;
Hedgehog signaling pathway inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| conessine | | steroid alkaloid;
tertiary amino compound | antibacterial agent;
antimalarial;
H3-receptor antagonist;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| rocuronium | | 3alpha-hydroxy steroid;
acetate ester;
androstane;
morpholines;
quaternary ammonium ion;
tertiary amino compound | drug allergen;
muscle relaxant;
neuromuscular agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| deltaline | | acetate ester;
cyclic acetal;
diterpene alkaloid;
organic polycyclic compound;
tertiary alcohol;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| oxyacanthine | | bisbenzylisoquinoline alkaloid;
isoquinolines;
macrocycle;
phenols;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ergonovine | | ergot alkaloid;
monocarboxylic acid amide;
organic heterotetracyclic compound;
primary alcohol;
secondary amino compound;
tertiary amino compound | diagnostic agent;
fungal metabolite;
oxytocic;
toxin | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| colforsin daropate | | acetate ester;
carboxylic ester;
cyclic ketone;
diol;
organic heterotricyclic compound;
tertiary amino compound | adenylate cyclase agonist;
antihypertensive agent;
cardiotonic drug;
vasodilator agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cocaine | | benzoate ester;
methyl ester;
tertiary amino compound;
tropane alkaloid | adrenergic uptake inhibitor;
central nervous system stimulant;
dopamine uptake inhibitor;
environmental contaminant;
local anaesthetic;
mouse metabolite;
plant metabolite;
serotonin uptake inhibitor;
sodium channel blocker;
sympathomimetic agent;
vasoconstrictor agent;
xenobiotic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| afimoxifene | | phenols;
tertiary amino compound | antineoplastic agent;
estrogen receptor antagonist;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| efinaconazole | | conazole antifungal drug;
olefinic compound;
organofluorine compound;
piperidines;
tertiary alcohol;
tertiary amino compound;
triazole antifungal drug | EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| n-nonyl-1-deoxynojirimycin | | hydroxypiperidine;
tertiary amino compound | antiviral agent;
EC 3.2.1.20 (alpha-glucosidase) inhibitor;
EC 3.2.1.45 (glucosylceramidase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 3-(4-chlorophenyl)-6-(1-pyrrolidinyl)-1,2,4,5-tetrazine | | dialkylarylamine;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| n-methylproline | | L-alpha-amino acid zwitterion;
L-proline derivative;
tertiary amino compound | human metabolite;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 5-[3-(dimethylamino)phenyl]-N-methyl-1,3,4-thiadiazol-2-amine | | dialkylarylamine;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| N4-(2-furanylmethyl)-N2-(3-methylphenyl)-6-(4-morpholinyl)-1,3,5-triazine-2,4-diamine | | dialkylarylamine;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 7-(2-methyl-2,3-dihydroindol-1-yl)-3-(phenylmethyl)triazolo[4,5-d]pyrimidine | | aromatic amine;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tiamulin | | carbotricyclic compound;
carboxylic ester;
cyclic ketone;
organic sulfide;
secondary alcohol;
semisynthetic derivative;
tertiary amino compound;
tetracyclic diterpenoid | antibacterial drug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2-amino-4-(cyanomethyl)-6-(N-methylanilino)pyridine-3,5-dicarbonitrile | | aromatic amine;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| N-[4-(diethylamino)phenyl]-N'-phenylurea | | dialkylarylamine;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4-bromo-2-phenyl-5-(1-piperidinyl)-3-pyridazinone | | dialkylarylamine;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| N4,N4-dimethyl-N1-(4-nitro-1,1-dioxo-2,5-dihydrothiophen-3-yl)benzene-1,4-diamine | | dialkylarylamine;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| N-methyl-2-(4-methylphenyl)-N-(1-methylpiperidin-4-yl)quinazolin-4-amine | | piperidines;
quinazolines;
tertiary amino compound;
toluenes | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4-(2,3-dihydro-1H-indol-1-yl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine | | aromatic amine;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4-[methyl-(4-thiophen-2-yl-2-thiazolyl)amino]phenol | | aromatic amine;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4-[[4-bromo-5-(4-morpholinyl)-2-furanyl]methylideneamino]phenol | | dialkylarylamine;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4-chloro-5-(dimethylamino)-2-(4-methylphenyl)-3-pyridazinone | | dialkylarylamine;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| N,N-dibutyl-2-(pyridin-4-yl)quinazolin-4-amine | | pyridines;
quinazolines;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2-[5-(4-chlorophenyl)-1,3,5-dithiazinan-2-ylidene]-2-diethoxyphosphorylacetonitrile | | dialkylarylamine;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2-[[4-(4-chloroanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol | | dialkylarylamine;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2-(2,4-dioxo-1H-pyrimidin-6-yl)-N-[2-(4-morpholinyl)ethyl]acetamide | | morpholines;
pyrimidone;
secondary carboxamide;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2-chloro-N-[4-(N-propan-2-ylanilino)phenyl]acetamide | | aromatic amine;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tamoxifen | | stilbenoid;
tertiary amino compound | angiogenesis inhibitor;
antineoplastic agent;
bone density conservation agent;
EC 1.2.3.1 (aldehyde oxidase) inhibitor;
EC 2.7.11.13 (protein kinase C) inhibitor;
estrogen antagonist;
estrogen receptor antagonist;
estrogen receptor modulator | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 3-(1-pyrrolidinyl)-5-(trifluoromethyl)pyridine-2-carbothioamide | | dialkylarylamine;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| wiskostatin | | carbazoles;
organobromine compound;
secondary alcohol;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2-[[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]thio]acetic acid | | dialkylarylamine;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 3-(4-ethyl-1-piperazinyl)-5-methylpyridazino[3,4-b][1,4]benzoxazine | | aromatic amine;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4-(5,6-diphenyl-1,2,4-triazin-3-yl)morpholine | | dialkylarylamine;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 3-[[5,5-dimethyl-3-(4-morpholinyl)-1-cyclohex-2-enylidene]amino]-N,N-dimethylaniline | | dialkylarylamine;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ranitidine | | C-nitro compound;
furans;
organic sulfide;
tertiary amino compound | anti-ulcer drug;
drug allergen;
environmental contaminant;
H2-receptor antagonist;
xenobiotic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| stenusin | | piperidine alkaloid;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tandutinib | | aromatic ether;
N-arylpiperazine;
N-carbamoylpiperazine;
phenylureas;
piperidines;
quinazolines;
tertiary amino compound | antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| noribogaine | | monoterpenoid indole alkaloid;
organic heteropentacyclic compound;
secondary amino compound;
tertiary amino compound | kappa-opioid receptor agonist;
NMDA receptor antagonist;
psychotropic drug;
serotonin uptake inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2-[[4-(3-methylanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol | | dialkylarylamine;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2-(N-ethylanilino)-4-thieno[3,2-d][1,3]thiazinone | | aromatic amine;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| N-[3-(N-ethylanilino)propyl]-2,4-dimethyl-6-oxo-3-pyrancarboxamide | | dialkylarylamine;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 5-(1-azepanyl)-1,3,4-thiadiazol-2-amine | | dialkylarylamine;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 3-(5-chloro-2-methylphenyl)-6-(2,6-dimethyl-4-morpholinyl)-1H-pyrimidine-2,4-dione | | dialkylarylamine;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| nafadotride | | aromatic ether;
naphthalenecarboxamide;
nitrile;
pyrrolidines;
tertiary amino compound | dopaminergic antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| N4-ethyl-N6,1,2-trimethyl-N4-phenylpyrimidin-1-ium-4,6-diamine | | aromatic amine;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| clopidogrel carboxylic acid | | monocarboxylic acid;
monochlorobenzenes;
tertiary amino compound;
thienopyridine | drug metabolite;
marine xenobiotic metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| LY-310762 | | aromatic ketone;
monofluorobenzenes;
oxindoles;
piperidines;
tertiary amino compound | receptor modulator;
serotonergic antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ly 367265 | | dihydropyridine;
fluoroindole;
tertiary amino compound;
thiadiazoloquinoline | antidepressant;
geroprotector;
serotonergic antagonist;
serotonin uptake inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| N-(1-benzylpiperidin-4-yl)-2-(pyridin-3-yl)quinazolin-4-amine | | aromatic amine;
piperidines;
pyridines;
quinazolines;
secondary amino compound;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 3-[4-(dimethylamino)phenyl]-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide | | dialkylarylamine;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| mycophenolate mofetil | | carboxylic ester;
ether;
gamma-lactone;
phenols;
tertiary amino compound | anticoronaviral agent;
EC 1.1.1.205 (IMP dehydrogenase) inhibitor;
immunosuppressive agent;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cassaine | | enoate ester;
organic hydroxy compound;
tertiary amino compound;
tricyclic diterpenoid | antihypertensive agent;
cardiotonic drug;
EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor;
local anaesthetic;
plant metabolite;
poison | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| josamycin | | acetate ester;
aldehyde;
disaccharide derivative;
glycoside;
macrolide antibiotic;
tertiary alcohol;
tertiary amino compound | antibacterial drug;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| acetylspiramycin | | acetate ester;
aldehyde;
disaccharide derivative;
ether;
macrolide;
tertiary amino compound | antibacterial drug;
antimicrobial agent;
bacterial metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| n,n-dimethylsphingenine | | aminodiol;
sphingoid;
tertiary amino compound | EC 2.7.1.91 (sphingosine kinase) inhibitor;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| alvocidib | | dihydroxyflavone;
hydroxypiperidine;
monochlorobenzenes;
tertiary amino compound | antineoplastic agent;
antirheumatic drug;
apoptosis inducer;
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 17-(dimethylaminoethylamino)-17-demethoxygeldanamycin | | 1,4-benzoquinones;
ansamycin;
carbamate ester;
secondary amino compound;
tertiary amino compound | Hsp90 inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| morphine | | morphinane alkaloid;
organic heteropentacyclic compound;
tertiary amino compound | anaesthetic;
drug allergen;
environmental contaminant;
geroprotector;
mu-opioid receptor agonist;
opioid analgesic;
plant metabolite;
vasodilator agent;
xenobiotic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| kn 93 | | monochlorobenzenes;
monomethoxybenzene;
primary alcohol;
sulfonamide;
tertiary amino compound | EC 2.7.11.17 (Ca(2+)/calmodulin-dependent protein kinase) inhibitor;
geroprotector | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bosutinib | | aminoquinoline;
aromatic ether;
dichlorobenzene;
N-methylpiperazine;
nitrile;
tertiary amino compound | antineoplastic agent;
tyrosine kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| su 11652 | | olefinic compound;
organochlorine compound;
oxindoles;
pyrrolecarboxamide;
tertiary amino compound | EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
EC 3.1.4.12 (sphingomyelin phosphodiesterase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| palbociclib | | aminopyridine;
aromatic ketone;
cyclopentanes;
piperidines;
pyridopyrimidine;
secondary amino compound;
tertiary amino compound | antineoplastic agent;
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bedaquiline | | aromatic ether;
naphthalenes;
organobromine compound;
quinolines;
tertiary alcohol;
tertiary amino compound | antitubercular agent;
ATP synthase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| catharanthine | | alkaloid ester;
bridged compound;
methyl ester;
monoterpenoid indole alkaloid;
organic heteropentacyclic compound;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| oripavine | | ether;
morphinane alkaloid;
organic heteropentacyclic compound;
organic hydroxy compound;
tertiary amino compound | bacterial xenobiotic metabolite;
opioid analgesic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cinanserin | | aryl sulfide;
cinnamamides;
secondary carboxamide;
tertiary amino compound | anticoronaviral agent;
antiviral agent;
EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| DPI2 | | benzenes;
morpholines;
secondary carboxamide;
tertiary amino compound;
thiazolidinone | ferroptosis inducer | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 7-hydroxy-2-(n-n-propyl-n-(3-iodo-2'-propenyl)-amino)tetralin | | organoiodine compound;
phenols;
tertiary amino compound;
tetralins | dopamine agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| sdz eaa 494 | | monocarboxylic acid;
olefinic compound;
phosphonic acids;
piperazinecarboxylic acid;
tertiary amino compound | anticonvulsant;
neuroprotective agent;
NMDA receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| demycarosylturimycin h | | aldehyde;
disaccharide derivative;
ether;
macrolide;
tertiary amino compound | antibacterial drug;
antimicrobial agent;
bacterial metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ro 25-6981 | | benzenes;
phenols;
piperidines;
secondary alcohol;
tertiary amino compound | anticonvulsant;
antidepressant;
neuroprotective agent;
NMDA receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| yunaconitine | | acetate ester;
aromatic ether;
benzoate ester;
bridged compound;
diterpene alkaloid;
organic heteropolycyclic compound;
polyether;
secondary alcohol;
tertiary alcohol;
tertiary amino compound | antifeedant;
human urinary metabolite;
phytotoxin;
plant metabolite;
xenobiotic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| eaa-090 | | dialkylarylamine;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| prasugrel | | acetate ester;
cyclopropanes;
ketone;
monofluorobenzenes;
tertiary amino compound;
thienopyridine | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bay 58-2667 | | aromatic ether;
benzoic acids;
dicarboxylic acid;
tertiary amino compound | antihypertensive agent;
soluble guanylate cyclase activator;
vasodilator agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| muromonab-cd3 | | alkaloid;
macrocycle;
organic heteropentacyclic compound;
organonitrogen heterocyclic compound;
oxacycle;
tertiary amino compound | antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
IP3 receptor antagonist;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| px-866 | | acetate ester;
delta-lactone;
organic heterotetracyclic compound;
tertiary amino compound | EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pi103 | | aromatic amine;
morpholines;
organic heterotricyclic compound;
phenols;
tertiary amino compound | antineoplastic agent;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor;
mTOR inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| selexipag | | aromatic amine;
ether;
monocarboxylic acid amide;
N-sulfonylcarboxamide;
pyrazines;
tertiary amino compound | orphan drug;
platelet aggregation inhibitor;
prodrug;
prostacyclin receptor agonist;
vasodilator agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| zm 447439 | | aromatic ether;
benzamides;
morpholines;
polyether;
quinazolines;
secondary amino compound;
tertiary amino compound | antineoplastic agent;
apoptosis inducer;
Aurora kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tofacitinib | | N-acylpiperidine;
nitrile;
pyrrolopyrimidine;
tertiary amino compound | antirheumatic drug;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| mre 269 | | aromatic amine;
ether;
monocarboxylic acid;
pyrazines;
sulfonamide;
tertiary amino compound | drug metabolite;
orphan drug;
platelet aggregation inhibitor;
prostacyclin receptor agonist;
vasodilator agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| n,n-dipropyl-2-(4-methoxy-3-(2-phenylethoxy)phenyl)ethylamine monohydrochloride | | aromatic ether;
hydrochloride;
methoxybenzenes;
tertiary amino compound | antipsychotic agent;
receptor modulator | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| NNC 55-0396 (free base) | | benzimidazoles;
cyclopropanecarboxylate ester;
organofluorine compound;
tertiary amino compound;
tetralins | angiogenesis inhibitor;
antineoplastic agent;
apoptosis inducer;
neuroprotective agent;
potassium channel blocker;
T-type calcium channel blocker | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pimavanserin | | aromatic ether;
monofluorobenzenes;
piperidines;
tertiary amino compound;
ureas | 5-hydroxytryptamine 2A receptor inverse agonist;
antipsychotic agent;
serotonergic antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bibw 2992 | | aromatic ether;
enamide;
furans;
monochlorobenzenes;
organofluorine compound;
quinazolines;
secondary carboxamide;
tertiary amino compound | antineoplastic agent;
tyrosine kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| edoxaban | | chloropyridine;
monocarboxylic acid amide;
tertiary amino compound;
thiazolopyridine | anticoagulant;
EC 3.4.21.6 (coagulation factor Xa) inhibitor;
platelet aggregation inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| akuammicine | | methyl ester;
monoterpenoid indole alkaloid;
organic heteropentacyclic compound;
tertiary amino compound | plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| crenolanib | | aminopiperidine;
aromatic ether;
benzimidazoles;
oxetanes;
quinolines;
tertiary amino compound | angiogenesis inhibitor;
antineoplastic agent;
apoptosis inducer;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| PDGF receptor tyrosine kinase inhibitor III | | aromatic ether;
N-arylpiperazine;
N-carbamoylpiperazine;
phenylureas;
quinazolines;
tertiary amino compound | EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| abt-737 | | aromatic amine;
aryl sulfide;
biphenyls;
C-nitro compound;
monochlorobenzenes;
N-arylpiperazine;
N-sulfonylcarboxamide;
secondary amino compound;
tertiary amino compound | anti-allergic agent;
anti-inflammatory agent;
antineoplastic agent;
apoptosis inducer;
B-cell lymphoma 2 inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| azd 8931 | | aromatic ether;
monochlorobenzenes;
monofluorobenzenes;
piperidines;
quinazolines;
secondary amino compound;
tertiary amino compound | EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
epidermal growth factor receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| azd 1152 | | anilide;
monoalkyl phosphate;
monofluorobenzenes;
pyrazoles;
quinazolines;
secondary amino compound;
secondary carboxamide;
tertiary amino compound | antineoplastic agent;
Aurora kinase inhibitor;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pf 00299804 | | enamide;
monochlorobenzenes;
monofluorobenzenes;
piperidines;
quinazolines;
secondary amino compound;
secondary carboxamide;
tertiary amino compound | antineoplastic agent;
epidermal growth factor receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| finafloxacin | | cyclopropanes;
monocarboxylic acid;
nitrile;
organofluorine compound;
quinolone;
secondary amino compound;
tertiary amino compound | antibacterial drug;
antimicrobial agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| sarpagine | | indole alkaloid;
phenols;
primary alcohol;
secondary amino compound;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 5,7-dihydroxy-2-methyl-8-(4-(3-hydroxy-1-methyl)-piperidinyl)-4h-1-benzopyran-4-one | | alkaloid;
chromones;
hydroxypiperidine;
resorcinols;
tertiary amino compound | anti-inflammatory agent;
anti-ulcer drug;
anticholesteremic drug;
antileishmanial agent;
antineoplastic agent;
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor;
fungal metabolite;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| azd 1152-hqpa | | anilide;
monofluorobenzenes;
primary alcohol;
pyrazoles;
quinazolines;
secondary amino compound;
secondary carboxamide;
tertiary amino compound | antineoplastic agent;
Aurora kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ku 0063794 | | benzyl alcohols;
monomethoxybenzene;
morpholines;
pyridopyrimidine;
tertiary amino compound | antineoplastic agent;
mTOR inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 8-{1-[4-(dimethylamino)phenyl]-3-(pyrrolidin-1-yl)propyl}-5,7-dimethoxy-4-pentyl-2H-chromen-2-one | | aromatic ether;
coumarins;
pyrrolidines;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| flupyradifurone | | butenolide;
enamine;
monochloropyridine;
organofluorine insecticide;
tertiary amino compound | insecticide;
nicotinic acetylcholine receptor agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| alcaftadine | | aldehyde;
imidazobenzazepine;
piperidines;
tertiary amino compound | anti-allergic agent;
H1-receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| benzoylaconine | | benzoate ester;
bridged compound;
diterpene alkaloid;
organic heteropolycyclic compound;
polyether;
secondary alcohol;
tertiary alcohol;
tertiary amino compound;
tetrol | phytotoxin;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| deoxyaconitine | | acetate ester;
benzoate ester;
bridged compound;
diol;
diterpene alkaloid;
organic heteropolycyclic compound;
polyether;
secondary alcohol;
tertiary amino compound | plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2-[[4-(4-methylanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol | | dialkylarylamine;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2-[[4-(2-chloroanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol | | dialkylarylamine;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2-[[4-(2-hydroxyethylamino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]phenol | | dialkylarylamine;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| vindolinine | | methyl ester;
monoterpenoid indole alkaloid;
organic heteropentacyclic compound;
tertiary amino compound | plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tenovin-6 | | monocarboxylic acid amide;
tertiary amino compound;
thioureas | antineoplastic agent;
p53 activator;
Sir2 inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| lde225 | | aminopyridine;
aromatic ether;
benzamides;
biphenyls;
morpholines;
organofluorine compound;
tertiary amino compound | antineoplastic agent;
Hedgehog signaling pathway inhibitor;
SMO receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| benzoylmesaconine | | benzoate ester;
bridged compound;
diterpene alkaloid;
organic heteropolycyclic compound;
polyether;
secondary alcohol;
tertiary alcohol;
tertiary amino compound;
tetrol | analgesic;
antiinfective agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| sch772984 | | biaryl;
indazoles;
N-acylpiperazine;
N-alkylpyrrolidine;
N-arylpiperazine;
pyridines;
pyrimidines;
pyrrolidinecarboxamide;
secondary carboxamide;
tertiary amino compound;
tertiary carboxamide | analgesic;
antineoplastic agent;
apoptosis inducer;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| navitoclax | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| n-(cyanomethyl)-4-(2-((4-(4-morpholinyl)phenyl)amino)-4-pyrimidinyl)benzamide | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| (5-(2,4-bis((3s)-3-methylmorpholin-4-yl)pyrido(2,3-d)pyrimidin-7-yl)-2-methoxyphenyl)methanol | | benzyl alcohols;
morpholines;
pyridopyrimidine;
tertiary amino compound | antineoplastic agent;
apoptosis inducer;
mTOR inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| N-[[(2R,3S)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylmethanesulfonamide | | dialkylarylamine;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| (2S,3R)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-6-one | | dialkylarylamine;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| N-[[(2S,3S)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N,3,5-trimethyl-4-isoxazolesulfonamide | | dialkylarylamine;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| (2S,3S)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-6-one | | dialkylarylamine;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 3-cyclohexyl-1-[[(2S,3S)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea | | dialkylarylamine;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 1-[[(2S,3S)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea | | dialkylarylamine;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cblc137 | | aromatic ketone;
carbazoles;
methyl ketone;
secondary amino compound;
tertiary amino compound | antineoplastic agent;
apoptosis inducer;
NF-kappaB inhibitor;
p53 activator | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 1-[3-[(5-bromo-2-pyridinyl)-butylamino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea | | dialkylarylamine;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| lrrk2-in1 | | aromatic amine;
aromatic ether;
N-acylpiperidine;
N-alkylpiperazine;
pyrimidobenzodiazepine;
secondary amino compound;
tertiary amino compound | antineoplastic agent;
EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tubastatin a | | hydroxamic acid;
pyridoindole;
tertiary amino compound | EC 3.5.1.98 (histone deacetylase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pracinostat | | benzimidazole;
hydroxamic acid;
olefinic compound;
tertiary amino compound | antimalarial;
antineoplastic agent;
apoptosis inducer;
EC 3.5.1.98 (histone deacetylase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| delgocitinib | | azaspiro compound;
N-acylazetidine;
nitrile;
pyrrolopyrimidine;
tertiary amino compound;
tertiary carboxamide | anti-inflammatory drug;
antipsoriatic;
antiseborrheic;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pf 956980 | | N-acylpiperidine;
N-acylpyrrolidine;
pyrrolopyrimidine;
tertiary amino compound | EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| AZD3463 | | aminopiperidine;
aminopyrimidine;
indoles;
monomethoxybenzene;
organochlorine compound;
secondary amino compound;
tertiary amino compound | antineoplastic agent;
apoptosis inducer;
autophagy inducer;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gsk2879552 | | benzenes;
benzoic acids;
cyclopropanes;
monocarboxylic acid;
piperidines;
secondary amino compound;
tertiary amino compound | antineoplastic agent;
EC 1.14.99.66 (lysine-specific histone demethylase 1A) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| osimertinib | | acrylamides;
aminopyrimidine;
biaryl;
indoles;
monomethoxybenzene;
secondary amino compound;
secondary carboxamide;
substituted aniline;
tertiary amino compound | antineoplastic agent;
epidermal growth factor receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| as 1842856 | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| MLI-2 | | aromatic ether;
cyclopropanes;
indazoles;
morpholines;
pyrimidines;
tertiary amino compound | EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ap20187 | | aromatic ether;
carboxylic ester;
N-acylpiperidine;
tertiary amino compound | ligand | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| BDA-366 | | anthraquinone;
epoxide;
secondary alcohol;
secondary amino compound;
tertiary amino compound | antineoplastic agent;
apoptosis inducer | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 5-(2-chloro-6-fluorobenzyl)-6-methyl-2-morpholinopyrimidin-4-ol | | dialkylarylamine;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2-hydroxy-3-(5-((morpholin-4-yl)methyl)pyridin-2-yl)-1h-indole-5-carbonitrile | | hydroxyindoles;
morpholines;
nitrile;
pyridines;
tertiary amino compound | antineoplastic agent;
apoptosis inducer;
EC 2.7.11.26 (tau-protein kinase) inhibitor;
tau aggregation inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| sb-590885 | | aromatic ether;
imidazoles;
ketoxime;
pyridines;
tertiary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| sotorasib | | acrylamides;
methylpyridines;
monofluorobenzenes;
N-acylpiperazine;
phenols;
pyridopyrimidine;
tertiary amino compound;
tertiary carboxamide | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| agmatine | | guanidines;
primary amino compound | Escherichia coli metabolite;
mouse metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| aminoethylphosphonic acid | | phosphonic acids;
primary amino compound;
zwitterion | human metabolite;
metabolite;
mouse metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4-amino-1,2-oxazolidin-3-one | | hydroxamic acid ester;
oxazolidines;
primary amino compound;
serine derivative | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| phosphorylethanolamine | | phosphoethanolamine;
primary amino compound | algal metabolite;
human metabolite;
mouse metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| n-(3-(aminomethyl)benzyl)acetamidine | | aralkylamine;
carboxamidine;
primary amino compound | angiogenesis inhibitor;
EC 1.14.13.39 (nitric oxide synthase) inhibitor;
geroprotector | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2-amino-1-methyl-6-phenylimidazo(4,5-b)pyridine | | imidazopyridine;
primary amino compound | carcinogenic agent;
mutagen | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2-aminoethoxydiphenyl borate | | organoboron compound;
primary amino compound | calcium channel blocker;
IP3 receptor antagonist;
potassium channel opener | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 3-methoxytyramine | | monomethoxybenzene;
phenols;
phenylethylamine;
primary amino compound | biomarker;
human blood serum metabolite;
human urinary metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 3-hydroxy-4-methoxyphenethylamine | | monomethoxybenzene;
phenols;
phenylethylamine;
primary amino compound | human metabolite;
rat metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 5-(nonyloxy)tryptamine | | aromatic ether;
primary amino compound;
tryptamines | serotonergic agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 5-methoxytryptamine | | aromatic ether;
primary amino compound;
tryptamines | 5-hydroxytryptamine 2A receptor agonist;
5-hydroxytryptamine 2B receptor agonist;
5-hydroxytryptamine 2C receptor agonist;
antioxidant;
cardioprotective agent;
human metabolite;
mouse metabolite;
neuroprotective agent;
radiation protective agent;
serotonergic agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| alendronate | | 1,1-bis(phosphonic acid);
primary amino compound | bone density conservation agent;
EC 2.5.1.1 (dimethylallyltranstransferase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| amfenac | | amino acid;
benzophenones;
oxo monocarboxylic acid;
primary amino compound;
substituted aniline | antipyretic;
cyclooxygenase 1 inhibitor;
cyclooxygenase 2 inhibitor;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ampyrone | | primary amino compound;
pyrazolone | antipyretic;
antirheumatic drug;
drug metabolite;
EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor;
marine xenobiotic metabolite;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug;
peripheral nervous system drug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| amlodipine | | dihydropyridine;
ethyl ester;
methyl ester;
monochlorobenzenes;
primary amino compound | antihypertensive agent;
calcium channel blocker;
vasodilator agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| baclofen | | amino acid zwitterion;
gamma-amino acid;
monocarboxylic acid;
monochlorobenzenes;
primary amino compound | central nervous system depressant;
GABA agonist;
muscle relaxant | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| benserazide | | carbohydrazide;
catechols;
primary alcohol;
primary amino compound | antiparkinson drug;
dopaminergic agent;
EC 4.1.1.28 (aromatic-L-amino-acid decarboxylase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| butamben | | amino acid ester;
benzoate ester;
primary amino compound;
substituted aniline | local anaesthetic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cgs 15943 | | aromatic amine;
biaryl;
furans;
organochlorine compound;
primary amino compound;
quinazolines;
triazoloquinazoline | adenosine A1 receptor antagonist;
adenosine A2A receptor antagonist;
antineoplastic agent;
central nervous system stimulant | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cystamine | | organic disulfide;
primary amino compound | EC 2.3.2.13 (protein-glutamine gamma-glutamyltransferase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| fipronil | | (trifluoromethyl)benzenes;
dichlorobenzene;
nitrile;
primary amino compound;
pyrazoles;
sulfoxide | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tele-methylhistamine | | imidazoles;
primary amino compound | human metabolite;
mouse metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| mescaline | | methoxybenzenes;
phenethylamine alkaloid;
primary amino compound | hallucinogen | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| mexiletine | | aromatic ether;
primary amino compound | anti-arrhythmia drug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| entinostat | | benzamides;
carbamate ester;
primary amino compound;
pyridines;
substituted aniline | antineoplastic agent;
apoptosis inducer;
EC 3.5.1.98 (histone deacetylase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| muscimol | | alkaloid;
isoxazoles;
primary amino compound | fungal metabolite;
GABA agonist;
oneirogen;
psychotropic drug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| n-(4-aminobutyl)-5-chloro-2-naphthalenesulfonamide | | naphthalenes;
organochlorine compound;
primary amino compound;
sulfonamide | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| oxidopamine | | benzenetriol;
catecholamine;
primary amino compound | drug metabolite;
human metabolite;
neurotoxin | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| o-methyltyramine | | primary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2-aminopropanol | | amino alcohol;
primary alcohol;
primary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| sulfaphenazole | | primary amino compound;
pyrazoles;
substituted aniline;
sulfonamide antibiotic;
sulfonamide | antibacterial drug;
EC 1.14.13.181 (13-deoxydaunorubicin hydroxylase) inhibitor;
EC 1.14.13.67 (quinine 3-monooxygenase) inhibitor;
P450 inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| terazosin | | furans;
piperazines;
primary amino compound;
quinazolines | alpha-adrenergic antagonist;
antihypertensive agent;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tyramine | | monoamine molecular messenger;
primary amino compound;
tyramines | EC 3.1.1.8 (cholinesterase) inhibitor;
Escherichia coli metabolite;
human metabolite;
mouse metabolite;
neurotransmitter | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tromethamine | | primary amino compound;
triol | buffer | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2-anisidine | | monomethoxybenzene;
primary amino compound;
substituted aniline | genotoxin;
reagent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| aminacrine | | aminoacridines;
primary amino compound | acid-base indicator;
antiinfective agent;
antiseptic drug;
fluorescent dye;
MALDI matrix material;
mutagen | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4-anisidine | | methoxybenzenes;
primary amino compound;
substituted aniline | genotoxin;
reagent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| betazole | | primary amino compound;
pyrazoles | diagnostic agent;
gastrointestinal drug;
histamine agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| phenetidine | | aromatic ether;
primary amino compound;
substituted aniline | drug metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 6-aminonicotinamide | | aminopyridine;
monocarboxylic acid amide;
primary amino compound | antimetabolite;
EC 1.1.1.44 (NADP(+)-dependent decarboxylating phosphogluconate dehydrogenase) inhibitor;
teratogenic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| kynuramine | | kynurenamines;
primary amino compound | metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 3-tyramine | | primary amino compound;
tyramines | human urinary metabolite;
neurotransmitter | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2,6-diaminotoluene | | diamine;
primary amino compound | mutagen | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pyrazon | | benzenes;
organochlorine compound;
primary amino compound;
pyridazinone | environmental contaminant;
herbicide;
xenobiotic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 3-phenylpropylamine | | benzenes;
phenylalkylamine;
primary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4-aminobutyric acid methyl ester | | amino acid ester;
methyl ester;
primary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| asulam | | carbamate ester;
primary amino compound;
substituted aniline;
sulfonamide | agrochemical;
EC 2.5.1.15 (dihydropteroate synthase) inhibitor;
environmental contaminant;
herbicide;
xenobiotic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| galactosamine | | D-galactosamine;
primary amino compound | toxin | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| didesethylflurazepam | | 1,4-benzodiazepinone;
monofluorobenzenes;
organochlorine compound;
primary amino compound | anticonvulsant;
anxiolytic drug;
drug metabolite;
GABAA receptor agonist;
sedative | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| mecysteine | | L-cysteinyl ester;
primary amino compound;
thiol | mucolytic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2,6-diaminopurine | | 2,6-diaminopurines;
primary amino compound | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| st 1059 | | aromatic ether;
primary amino compound;
secondary alcohol | alpha-adrenergic agonist;
sympathomimetic agent;
vasoconstrictor agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 3-morpholinopropylamine | | morpholines;
primary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| oseltamivir | | acetamides;
amino acid ester;
cyclohexenecarboxylate ester;
primary amino compound | antiviral drug;
EC 3.2.1.18 (exo-alpha-sialidase) inhibitor;
environmental contaminant;
prodrug;
xenobiotic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4-methoxybenzylamine | | aralkylamino compound;
aromatic ether;
primary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 5-aminofluorescein | | primary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 3-methylthiopropylamine | | organic sulfide;
primary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4-phenylbutylamine | | benzenes;
phenylalkylamine;
primary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| caldopentamine | | polyazaalkane;
primary amino compound;
secondary amino compound | marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2-amino-5-chlorophenol | | monochlorobenzenes;
phenols;
primary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| aclonifen | | aromatic ether;
C-nitro compound;
monochlorobenzenes;
primary amino compound;
substituted aniline | agrochemical;
carotenoid biosynthesis inhibitor;
EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor;
herbicide | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gamma-glutamyltyrosine | | dicarboxylic acid;
dipeptide;
phenols;
primary amino compound;
secondary carboxamide | human metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 3-aminopropylphosphonic acid | | phosphonic acids;
primary amino compound;
zwitterion | GABAB receptor agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 1-amino-1-phenylmethyl phosphonic acid | | benzenes;
phosphonic acids;
primary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| fingolimod | | aminodiol;
primary amino compound | antineoplastic agent;
CB1 receptor antagonist;
immunosuppressive agent;
prodrug;
sphingosine-1-phosphate receptor agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tafenoquine | | (trifluoromethyl)benzenes;
aminoquinoline;
aromatic ether;
primary amino compound;
secondary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dopamine 3-o-sulfate | | aryl sulfate;
phenols;
primary amino compound;
zwitterion | human blood serum metabolite;
human urinary metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dopamine 4-o-sulfate | | aryl sulfate;
phenols;
primary amino compound;
zwitterion | human blood serum metabolite;
human urinary metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| chrysobactin | | catechols;
dipeptide;
monocarboxylic acid;
primary alcohol;
primary amino compound | bacterial metabolite;
siderophore | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cki 7 | | isoquinolines;
organochlorine compound;
primary amino compound;
sulfonamide | EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 7-aminocholesterol | | 3beta-hydroxy-Delta(5)-steroid;
3beta-sterol;
cholestanoid;
primary amino compound | antibacterial agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tyramine o-sulfate | | aryl sulfate;
primary amino compound;
zwitterion | human urinary metabolite;
human xenobiotic metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| thiobenzyl benzyloxycarbonyl-l-lysinate | | benzyl ester;
carbamate ester;
L-lysine derivative;
primary amino compound;
thiocarboxylic ester | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tipifarnib | | imidazoles;
monochlorobenzenes;
primary amino compound;
quinolone | antineoplastic agent;
apoptosis inducer;
EC 2.5.1.58 (protein farnesyltransferase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| o 129 | | primary amino compound;
pteridines | antifolate;
vibriostatic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dopamine quinone | | 1,2-benzoquinones;
primary amino compound | metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| n(beta)-alanyldopamine | | catechols;
primary amino compound;
secondary carboxamide | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 5-hydroxykynuramine | | hydroxykynurenamine;
primary amino compound | mouse metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| s-adenosyl-3-thiopropylamine | | organic sulfide;
primary amino compound;
thioadenosine | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| aspartimide | | dicarboximide;
primary amino compound;
pyrrolidinone | Maillard reaction product | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| monoacetylcadaverine | | acetamides;
N-substituted cadaverine;
primary amino compound;
secondary carboxamide | human metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 8-amino-8-demethylriboflavin | | aromatic amine;
benzopteridine;
primary amino compound;
tetrol | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| paromamine | | aminoglycoside;
primary amino compound;
triamine | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| phenylalaninol | | amino alcohol;
amphetamines;
primary alcohol;
primary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| n(1)-guanyl-1,7-diaminoheptane | | guanidines;
primary amino compound | antineoplastic agent;
EC 2.5.1.46 (deoxyhypusine synthase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gs 4071 | | acetate ester;
amino acid;
cyclohexenecarboxylic acid;
primary amino compound | antiviral drug;
EC 3.2.1.18 (exo-alpha-sialidase) inhibitor;
marine xenobiotic metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| iFSP1 | | aromatic amine;
nitrile;
primary amino compound;
pyridobenzimidazole;
toluenes | antineoplastic agent;
ferroptosis inducer;
ferroptosis suppressor protein 1 inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| huperzine a | | organic heterotricyclic compound;
primary amino compound;
pyridone;
sesquiterpene alkaloid | EC 3.1.1.7 (acetylcholinesterase) inhibitor;
neuroprotective agent;
nootropic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| alpha-acetyllysine methyl ester | | acetamides;
alpha-amino acid ester;
L-lysine derivative;
methyl ester;
primary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| fumonisin b1 | | diester;
fumonisin;
primary amino compound;
triol | carcinogenic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| fumonisin b2 | | diester;
diol;
fumonisin;
primary amino compound | Aspergillus metabolite;
carcinogenic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dezocine | | phenols;
primary amino compound | opioid analgesic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| amrubicin | | anthracycline antibiotic;
methyl ketone;
primary amino compound;
quinone;
tetracenes | antineoplastic agent;
prodrug;
topoisomerase II inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2-nitro-4-phenylenediamine | | C-nitro compound;
primary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 1,2-diamino-4-nitrobenzene | | C-nitro compound;
primary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ro 60-0175 | | indoles;
organochlorine compound;
organofluorine compound;
primary amino compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pibutidine | | aromatic ether;
cyclobutenones;
olefinic compound;
piperidines;
primary amino compound;
pyridines;
secondary amino compound | anti-ulcer drug;
H2-receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| fortimicin a | | amino cyclitol glycoside;
aminoglycoside antibiotic;
diol;
monocarboxylic acid amide;
primary amino compound | antibacterial agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| a 77636 | | adamantanes;
catechols;
isochromenes;
primary amino compound | antiparkinson drug;
dopamine agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| b 43 | | aromatic amine;
aromatic ether;
cyclopentanes;
primary amino compound;
pyrrolopyrimidine | EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor;
geroprotector | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| nepicastat | | 1,3-dihydroimidazole-2-thiones;
organofluorine compound;
primary amino compound;
tetralins | EC 1.14.17.1 (dopamine beta-monooxygenase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| l 779976 | | benzimidazoles;
indoles;
piperidinecarboxamide;
primary amino compound;
secondary carboxamide | neuroprotective agent;
somatostatin receptor agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| fty 720p | | monoalkyl phosphate;
primary alcohol;
primary amino compound | antineoplastic agent;
immunosuppressive agent;
sphingosine-1-phosphate receptor agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| er-086526 | | cyclic ketal;
cyclic ketone;
macrocycle;
polycyclic ether;
polyether;
primary amino compound | antineoplastic agent;
microtubule-destabilising agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| alogliptin | | nitrile;
piperidines;
primary amino compound;
pyrimidines | EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor;
hypoglycemic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gsk690693 | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cathestatin b | | dicarboxylic acid monoamide;
epoxide;
monocarboxylic acid;
phenols;
primary amino compound | antimicrobial agent;
cysteine protease inhibitor;
Penicillium metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| SL-327 | | (trifluoromethyl)benzenes;
enamine;
nitrile;
organic sulfide;
primary amino compound;
substituted aniline | EC 2.7.12.2 (mitogen-activated protein kinase kinase) inhibitor;
neuroprotective agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| lucitanib | | aromatic ether;
cyclopropanes;
naphthalenecarboxamide;
primary amino compound;
quinolines | antineoplastic agent;
fibroblast growth factor receptor antagonist;
vascular endothelial growth factor receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| fumonisin b4 | | diester;
fumonisin;
primary amino compound;
secondary alcohol | Aspergillus metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ML240 | | aromatic amine;
aromatic ether;
benzimidazoles;
primary amino compound;
quinazolines;
secondary amino compound | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| torin 2 | | aminopyridine;
organofluorine compound;
primary amino compound;
pyridoquinoline | antineoplastic agent;
mTOR inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| crambescidin 800 | | alkaloid;
carboxylic ester;
guanidines;
monocarboxylic acid amide;
organic heteropentacyclic compound;
primary amino compound;
secondary alcohol;
spiro compound | anti-HIV-1 agent;
anti-HSV-1 agent;
antimalarial;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pp242 | | aromatic amine;
biaryl;
hydroxyindoles;
phenols;
primary amino compound;
pyrazolopyrimidine | antineoplastic agent;
mTOR inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| itaconic acid | | dicarboxylic acid;
dicarboxylic fatty acid;
olefinic compound | fungal metabolite;
human metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dienestrol | | olefinic compound;
phenols | xenoestrogen | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide | | bromobenzenes;
isoquinolines;
olefinic compound;
secondary amino compound;
sulfonamide | EC 2.7.11.11 (cAMP-dependent protein kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 1,1-difluoroethylene | | olefinic compound;
organofluorine compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| alpha-methylstyrol | | olefinic compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ethyl isovalerate | | fatty acid ethyl ester;
olefinic compound | metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| allyl cyanide | | aliphatic nitrile;
olefinic compound | antifeedant;
neurotoxin;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 3-hydroxy-3-methylbutene | | olefinic compound;
tertiary alcohol | animal metabolite;
fragrance;
pheromone;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| mesityl oxide | | olefinic compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| elemicin | | olefinic compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| perillaldehyde | | aldehyde;
olefinic compound | human metabolite;
mouse metabolite;
volatile oil component | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| vinclozolin | | dicarboximide;
dichlorobenzene;
olefinic compound;
oxazolidinone | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 1-octen-3-one | | olefinic compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| alantolactone | | naphthofuran;
olefinic compound;
sesquiterpene lactone | antineoplastic agent;
apoptosis inducer;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| elemol | | olefinic compound;
sesquiterpenoid;
tertiary alcohol | fragrance;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| spathulenol | | carbotricyclic compound;
olefinic compound;
sesquiterpenoid;
tertiary alcohol | anaesthetic;
plant metabolite;
vasodilator agent;
volatile oil component | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| echinuline | | 2,5-diketopiperazines;
indole alkaloid;
indoles;
olefinic compound | Aspergillus metabolite;
marine metabolite;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| panaxydol | | acetylenic compound;
epoxide;
olefinic compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ay 25545 | | acetate ester;
aromatic ether;
C-glycosyl compound;
naphthoisochromene;
olefinic compound;
phenols;
tertiary amine | antimicrobial agent;
antineoplastic agent;
bacterial metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| acrovestone | | acetophenones;
aromatic ether;
olefinic compound;
polyphenol | antioxidant;
EC 1.14.18.1 (tyrosinase) inhibitor;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dolichodial | | dialdehyde;
iridoid monoterpenoid;
olefinic compound | animal metabolite;
plant metabolite;
volatile oil component | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| prostaglandin h2 | | olefinic compound;
oxylipin;
prostaglandins H;
secondary alcohol | mouse metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| stigmatellin | | aromatic ether;
chromones;
olefinic compound;
phenols | bacterial metabolite;
quinol oxidation site inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| diethylstilbestrol | | olefinic compound;
polyphenol | antifungal agent;
antineoplastic agent;
autophagy inducer;
calcium channel blocker;
carcinogenic agent;
EC 1.1.1.146 (11beta-hydroxysteroid dehydrogenase) inhibitor;
EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor;
endocrine disruptor;
xenoestrogen | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cannabidiol | | olefinic compound;
phytocannabinoid;
resorcinols | antimicrobial agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cinnarizine | | diarylmethane;
N-alkylpiperazine;
olefinic compound | anti-allergic agent;
antiemetic;
calcium channel blocker;
geroprotector;
H1-receptor antagonist;
histamine antagonist;
muscarinic antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 1-[2-[3-(1-methylethenyl)phenyl]propan-2-yl]-3-(4-methyl-2-pyridinyl)urea | | olefinic compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 10058-F4 | | olefinic compound;
thiazolidinone | antineoplastic agent;
apoptosis inducer | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 1-[4-(3,4-dihydroxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone | | olefinic compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| arachidonyltrifluoromethane | | fatty acid derivative;
ketone;
olefinic compound;
organofluorine compound | EC 3.1.1.4 (phospholipase A2) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| riddelliine | | macrodiolide;
olefinic compound;
organic heterotricyclic compound;
pyrrolizine alkaloid | carcinogenic agent;
genotoxin;
mutagen | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| soraphen a | | cyclic hemiketal;
ether;
macrolide;
olefinic compound | bacterial metabolite;
EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor;
teratogenic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| triprolidine | | N-alkylpyrrolidine;
olefinic compound;
pyridines | H1-receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cinepazide | | olefinic compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 17-phenyltrinorprostaglandin e2 | | alicyclic ketone;
beta-hydroxy ketone;
hydroxy monocarboxylic acid;
olefinic compound;
oxo monocarboxylic acid;
prostanoid;
secondary alcohol | human metabolite;
prostaglandin receptor agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| acrivastine | | alpha,beta-unsaturated monocarboxylic acid;
N-alkylpyrrolidine;
olefinic compound;
pyridines | H1-receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| isoelemicin | | olefinic compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| semaxinib | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cis-3-hexenyl acetate | | acetate ester;
olefinic compound | metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| amaranthin betacyanin | | disaccharide derivative;
indoles;
olefinic compound;
tetrahydropyridine | biological pigment;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| filipin | | macrolide;
olefinic compound;
polyol | bacterial metabolite;
fluorescent probe | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bongkrekic acid | | ether;
olefinic compound;
tricarboxylic acid | apoptosis inhibitor;
ATP/ADP translocase inhibitor;
bacterial metabolite;
EC 2.5.1.18 (glutathione transferase) inhibitor;
toxin | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ascofuranone | | dihydroxybenzaldehyde;
meroterpenoid;
monochlorobenzenes;
olefinic compound;
resorcinols;
sesquiterpenoid;
tetrahydrofuranone | angiogenesis inhibitor;
antilipemic drug;
antineoplastic agent;
antiprotozoal drug;
fungal metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| germacrone | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| diniconazole | | dichlorobenzene;
olefinic compound;
secondary alcohol;
triazoles | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| aurachin b | | A-type aurachin;
heteroaryl hydroxy compound;
olefinic compound;
quinoline N-oxide | bacterial metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| riddelliine n-oxide | | diol;
macrocyclic lactone;
olefinic compound;
organic heterotricyclic compound;
primary alcohol;
pyrrolizine alkaloid;
tertiary alcohol;
tertiary amine oxide | carcinogenic agent;
genotoxin;
human xenobiotic metabolite;
Jacobaea metabolite;
mutagen;
rat metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| acuminatin | | 1-benzofurans;
dimethoxybenzene;
neolignan;
olefinic compound;
ring assembly | fungal metabolite;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| desmosdumotin c | | olefinic compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| aureothin | | 4-pyranones;
C-nitro compound;
ketene acetal;
olefinic compound;
oxolanes | antibacterial agent;
antifungal agent;
antineoplastic agent;
antiparasitic agent;
bacterial metabolite;
EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| fostriecin | | 2-pyranones;
olefinic compound;
phosphate monoester;
polyketide;
primary allylic alcohol;
secondary allylic alcohol;
triol | antineoplastic agent;
apoptosis inhibitor;
bacterial metabolite;
EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor;
topoisomerase II inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cj-15,801 | | olefinic compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| belinostat | | hydroxamic acid;
olefinic compound;
sulfonamide | antineoplastic agent;
EC 3.5.1.98 (histone deacetylase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| triacsin c | | hydrazone;
nitroso compound;
olefinic compound | antimalarial;
apoptosis inhibitor;
bacterial metabolite;
EC 3.1.1.64 (retinoid isomerohydrolase) inhibitor;
EC 6.2.1.3 (long-chain-fatty-acid--CoA ligase) inhibitor;
vasodilator agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tln 4601 | | dibenzodiazepine;
farnesane sesquiterpenoid;
olefinic compound;
secondary amine;
triol | antineoplastic agent;
antioxidant;
cathepsin L (EC 3.4.22.15) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| yw 3548 | | olefinic compound;
terpene lactone;
tertiary alcohol | fungal metabolite;
glycerophosphoinositol synthesis inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| npi 2358 | | 2,5-diketopiperazines;
benzenes;
imidazoles;
olefinic compound | angiogenesis inhibitor;
antineoplastic agent;
apoptosis inducer;
microtubule-destabilising agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 680c91 | | fluoroindole;
olefinic compound;
pyridines | EC 1.13.11.11 (tryptophan 2,3-dioxygenase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| fr 900848 | | cyclopropanes;
nucleoside analogue;
olefinic compound;
polyketide;
secondary carboxamide | antifungal agent;
bacterial metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gamendazole | | alpha,beta-unsaturated monocarboxylic acid;
dichlorobenzene;
indazoles;
olefinic compound;
organofluorine compound | antispermatogenic agent;
eukaryotic translation elongation factor 1alpha 1 inhibitor;
Hsp90 inhibitor;
synthetic oral contraceptive | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| lucidone | | olefinic compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ascochlorin | | cyclohexanones;
dihydroxybenzaldehyde;
meroterpenoid;
monochlorobenzenes;
olefinic compound;
resorcinols;
sesquiterpenoid | angiogenesis inhibitor;
antifungal agent;
antineoplastic agent;
antiprotozoal drug;
fungal metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| alpha-onocerin | | diol;
olefinic compound;
secondary alcohol;
triterpenoid | plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| butafenacil | | benzoate ester;
diester;
monochlorobenzenes;
olefinic compound;
organofluorine compound | EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor;
herbicide | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| roburic acid | | monocarboxylic acid;
olefinic compound;
tetracyclic triterpenoid | plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| papuamide b | | cyclodepsipeptide;
olefinic compound;
secondary alcohol;
tertiary alcohol | anti-HIV-1 agent;
antineoplastic agent;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2-methoxy-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-quinazolinyl]prop-2-enyl]acetamide | | aromatic ether;
methylpyridines;
olefinic compound;
quinazolines;
secondary amino compound;
secondary carboxamide;
toluenes | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| belinostat | | olefinic compound | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| N-[9-(dichloromethylene)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide | | aromatic amide;
bridged compound;
olefinic compound;
organochlorine compound;
organofluorine compound;
pyrazoles | | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| hydrazinocurcumin | | aromatic ether;
olefinic compound;
polyphenol;
pyrazoles | angiogenesis modulating agent;
antineoplastic agent;
EC 2.3.1.48 (histone acetyltransferase) inhibitor;
EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| antimycin a | | benzamides;
formamides;
macrodiolide;
phenols | antifungal agent;
mitochondrial respiratory-chain inhibitor;
piscicide | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| carpaine | | alkaloid;
macrodiolide | cardiovascular drug;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| elaiophylin | | lactol;
macrodiolide;
monosaccharide derivative | antifungal agent;
autophagy inhibitor;
bacterial metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| boromycin | | macrodiolide;
macrolide antibiotic;
organoboron compound;
oxaspiro compound;
zwitterion | anti-HIV agent;
antibacterial agent;
bacterial metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| Substance | Studies | Classes | Roles | First Year | Last Year | Average Age | Relationship Strength | Trials | pre-1990 | 1990's | 2000's | 2010's | post-2020 |
|---|
| dimethyl sulfide | | aliphatic sulfide | algal metabolite;
bacterial xenobiotic metabolite;
EC 3.5.1.4 (amidase) inhibitor;
Escherichia coli metabolite;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2,4,6-tribromophenol | | bromophenol | environmental contaminant;
fungicide;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| methylene bromide | | bromohydrocarbon;
bromomethanes | algal metabolite;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| methyl bromide | | bromohydrocarbon;
bromomethanes;
methyl halides | algal metabolite;
fumigant insecticide;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| methyl chloride | | chloromethanes;
methyl halides | marine metabolite;
mutagen;
refrigerant | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dichloroacetic acid | | monocarboxylic acid;
organochlorine compound | astringent;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| acetopyrrothine | | acetamides;
dithiolopyrrolone antibiotic | angiogenesis inhibitor;
antibacterial agent;
antifungal agent;
antineoplastic agent;
bacterial metabolite;
chelator;
EC 2.7.7.6 (RNA polymerase) inhibitor;
marine metabolite;
protein synthesis inhibitor;
toxin | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2-bromophenol | | bromophenol | marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2,4-di-tert-butylphenol | | alkylbenzene;
phenols | antioxidant;
bacterial metabolite;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4-bromophenol | | bromophenol | human urinary metabolite;
human xenobiotic metabolite;
marine metabolite;
mouse metabolite;
persistent organic pollutant;
rat metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ethylene dibromide | | bromoalkane;
bromohydrocarbon | algal metabolite;
carcinogenic agent;
fumigant;
marine metabolite;
mouse metabolite;
mutagen | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| indole-3-carbaldehyde | | heteroarenecarbaldehyde;
indole alkaloid;
indoles | bacterial metabolite;
human xenobiotic metabolite;
marine metabolite;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2,6-dibromophenol | | bromohydrocarbon;
dibromophenol | marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2,4-dibromophenol | | brominated flame retardant;
bromophenol;
dibromobenzene | marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dibromoacetic acid | | 2-bromocarboxylic acid;
monocarboxylic acid | apoptosis inducer;
geroprotector;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dimethylpropiothetin | | sulfonium betaine | marine metabolite;
osmolyte | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4-amino-2,6-dinitrotoluene | | amino-nitrotoluene | explosive;
fungal xenobiotic metabolite;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pyoluteorin | | aromatic ketone;
beta-hydroxy ketone;
diol;
organochlorine compound;
organochlorine pesticide;
polyketide;
pyrroles;
resorcinols | antibacterial agent;
antifungal agent;
apoptosis inducer;
bacterial metabolite;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| norsalsolinol | | isoquinolinol | animal metabolite;
apoptosis inducer;
human metabolite;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| norharman | | beta-carbolines;
mancude organic heterotricyclic parent | fungal metabolite;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| viridicatin | | hydroxyquinoline | antibacterial agent;
Aspergillus metabolite;
marine metabolite;
Penicillium metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| orsellinic acid | | dihydroxybenzoic acid;
resorcinols | fungal metabolite;
marine metabolite;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| beta-aminoglutaric acid | | dicarboxylic acid | algal metabolite;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| caldopentamine | | polyazaalkane;
primary amino compound;
secondary amino compound | marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| n-acetyldopamine | | acetamides;
catechols;
N-(fatty acyl)-dopamine;
secondary carboxamide | human urinary metabolite;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| arsenocholine | | arsonium ion;
organoarsenic compound | human urinary metabolite;
marine metabolite;
xenobiotic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| geographutoxin i | | organic heterotricyclic compound | marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ecteinascidin 743 | | acetate ester;
azaspiro compound;
bridged compound;
hemiaminal;
isoquinoline alkaloid;
lactone;
organic heteropolycyclic compound;
organic sulfide;
oxaspiro compound;
polyphenol;
tertiary amino compound | alkylating agent;
angiogenesis modulating agent;
anti-inflammatory agent;
antineoplastic agent;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 11-hydroxytestosterone | | 11beta-hydroxy steroid;
17beta-hydroxy steroid;
3-oxo-Delta(4) steroid;
androstanoid;
C19-steroid | bacterial xenobiotic metabolite;
human xenobiotic metabolite;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| echinuline | | 2,5-diketopiperazines;
indole alkaloid;
indoles;
olefinic compound | Aspergillus metabolite;
marine metabolite;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| n-acetyltyramine | | acetamides;
tyramines | animal metabolite;
Aspergillus metabolite;
bacterial metabolite;
marine metabolite;
quorum sensing inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ovothiol c | | aryl thiol;
L-alpha-amino acid zwitterion;
L-histidine derivative | antioxidant;
marine metabolite;
radical scavenger | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ovothiol a | | aryl thiol;
L-alpha-amino acid zwitterion;
L-histidine derivative;
non-proteinogenic L-alpha-amino acid | antioxidant;
marine metabolite;
radical scavenger | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 6-bromo-3-(bromomethyl)-7-methyl-2,3,7-trichloro-1-octene | | monoterpenoid;
organobromine compound;
organochlorine compound | algal metabolite;
antineoplastic agent;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| n-palmitoylglycine | | fatty amide;
N-acylglycine 16:0 | human metabolite;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| altritol | | hexitol | algal metabolite;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| allocholic acid | | 12alpha-hydroxy steroid;
3alpha-hydroxy steroid;
7alpha-hydroxy steroid;
allo-bile acid;
C24-steroid | human metabolite;
marine metabolite;
rat metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| deferrioxamine e | | cyclic desferrioxamine;
cyclic hydroxamic acid;
macrocycle | antineoplastic agent;
bacterial metabolite;
marine metabolite;
siderophore | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| albicanol | | carbobicyclic compound;
homoallylic alcohol;
primary alcohol;
sesquiterpenoid | antifeedant;
antifungal agent;
antineoplastic agent;
fungal metabolite;
mammalian metabolite;
marine metabolite;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| fonsecin | | aromatic ether;
cyclic hemiketal;
heptaketide;
naphtho-gamma-pyrone;
phenols | Aspergillus metabolite;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| adrenosterone | | 11-oxo steroid;
17-oxo steroid;
3-oxo-Delta(4) steroid;
androstanoid | androgen;
EC 1.1.1.146 (11beta-hydroxysteroid dehydrogenase) inhibitor;
human urinary metabolite;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bromodeoxytopsentin | | aromatic ketone;
bromoindole;
imidazoles;
indole alkaloid | antibacterial agent;
EC 2.7.1.40 (pyruvate kinase) inhibitor;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| okadaic acid | | polycyclic ether | calcium ionophore;
EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gamma-sitosterol | | 3beta-hydroxy-Delta(5)-steroid;
3beta-sterol;
phytosterols | marine metabolite;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| epipinoresinol | | pinoresinol | marine metabolite;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| adefovir | | aromatic ether;
aromatic ketone;
biaryl;
cyclic ketone;
naphtho-gamma-pyrone;
organooxygen heterocyclic antibiotic;
polyphenol | antimalarial;
Aspergillus metabolite;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| t-muurolol | | cadinane sesquiterpenoid;
carbobicyclic compound;
octahydronaphthalenes;
tertiary alcohol | bacterial metabolite;
fungicide;
marine metabolite;
plant metabolite;
volatile oil component | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bryostatin 1 | | acetate ester;
bryostatins;
cyclic hemiketal;
enoate ester;
methyl ester;
organic heterotetracyclic compound;
secondary alcohol | alpha-secretase activator;
anti-HIV-1 agent;
antineoplastic agent;
marine metabolite;
protein kinase C agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| antheraxanthin | | epoxycarotenol | biological pigment;
marine metabolite;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| echinenone | | carotenone | animal metabolite;
bacterial metabolite;
cofactor;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| brassicasterol | | 3beta-hydroxy-Delta(5)-steroid;
3beta-sterol;
ergostanoid;
phytosterols | algal metabolite;
animal metabolite;
biomarker;
EC 1.3.1.72 (Delta(24)-sterol reductase) inhibitor;
human metabolite;
marine metabolite;
plant metabolite;
sterol biosynthesis inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| domoic acid | | L-proline derivative;
non-proteinogenic L-alpha-amino acid;
pyrrolidinecarboxylic acid;
tricarboxylic acid | algal metabolite;
hapten;
marine metabolite;
neuromuscular agent;
neurotoxin | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| flavasperone | | aromatic ether;
naphtho-gamma-pyrone;
phenols | acyl-CoA:cholesterol acyltransferase 2 inhibitor;
antiviral agent;
Aspergillus metabolite;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4-hydroxyretinal | | enal;
retinoid;
secondary allylic alcohol | marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tetrodotoxin | | azatetracycloalkane;
oxatetracycloalkane;
quinazoline alkaloid | animal metabolite;
bacterial metabolite;
marine metabolite;
neurotoxin;
voltage-gated sodium channel blocker | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pectenotoxin 2 | | polycyclic ether;
spiroketal | marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pectenotoxin 1 | | polycyclic ether;
spiroketal | marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bryostatin 2 | | bryostatins;
cyclic hemiketal;
enoate ester;
methyl ester;
organic heterotetracyclic compound;
secondary alcohol | antineoplastic agent;
marine metabolite;
protein kinase C agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| manumycin | | enamide;
epoxide;
organic heterobicyclic compound;
polyketide;
secondary carboxamide;
tertiary alcohol | antiatherosclerotic agent;
antimicrobial agent;
antineoplastic agent;
apoptosis inducer;
bacterial metabolite;
EC 1.8.1.9 (thioredoxin reductase) inhibitor;
EC 2.5.1.58 (protein farnesyltransferase) inhibitor;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pectenotoxin 6 | | polycyclic ether;
spiroketal | marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| meso-zeaxanthin | | carotenol | anti-inflammatory agent;
antioxidant;
human xenobiotic metabolite;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| manzamine a | | alkaloid;
beta-carbolines;
isoquinolines | animal metabolite;
anti-HSV-1 agent;
antimalarial;
antineoplastic agent;
EC 2.7.11.26 (tau-protein kinase) inhibitor;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| laulimalide | | carboxylic ester;
epoxide;
macrolide;
secondary alcohol;
secondary allylic alcohol | animal metabolite;
antimitotic;
antineoplastic agent;
marine metabolite;
microtubule-stabilising agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| Ala-Lys | | dipeptide | marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cyclo(leucyl-prolyl) | | dipeptide;
homodetic cyclic peptide;
pyrrolopyrazine | bacterial metabolite;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dolastatin 10 | | 1,3-thiazoles;
tetrapeptide | animal metabolite;
antineoplastic agent;
apoptosis inducer;
marine metabolite;
microtubule-destabilising agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| plitidepsin | | didemnin | anticoronaviral agent;
antineoplastic agent;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| jasplakinolide | | cyclodepsipeptide;
phenols | actin polymerisation inducer;
animal metabolite;
antifungal agent;
antineoplastic agent;
apoptosis inducer;
marine metabolite;
neuroprotective agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dysiherbaine | | amino dicarboxylic acid;
furopyran;
hydroxy carboxylic acid;
secondary amino compound | animal metabolite;
excitatory amino acid agonist;
marine metabolite;
neurotoxin | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| muromonab-cd3 | | alkaloid;
macrocycle;
organic heteropentacyclic compound;
organonitrogen heterocyclic compound;
oxacycle;
tertiary amino compound | antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
IP3 receptor antagonist;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| emindole SB | | terpenoid indole alkaloid | Aspergillus metabolite;
marine metabolite;
Penicillium metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dysidenin | | 1,3-thiazoles;
organochlorine compound;
secondary carboxamide;
tertiary carboxamide | animal metabolite;
marine metabolite;
toxin | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| holomycin | | acetamides;
dithiolopyrrolone antibiotic | antibacterial agent;
antineoplastic agent;
bacterial metabolite;
chelator;
EC 2.7.7.6 (RNA polymerase) inhibitor;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| jaspamide b | | cyclodepsipeptide;
organobromine compound | animal metabolite;
antineoplastic agent;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| massadine | | alkaloid;
guanidines;
organobromine compound;
pyrrolecarboxamide | animal metabolite;
EC 2.5.1.59 (protein geranylgeranyltransferase type I) inhibitor;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| iejimalide b | | ether;
formamides;
macrolide | antineoplastic agent;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| vibrioferrin | | carboxylic ester;
N-acyl hemiaminal;
pyrrolidin-2-ones;
tertiary alcohol;
tricarboxylic acid | marine metabolite;
siderophore | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| neodysiherbaine a | | amino dicarboxylic acid;
diol;
furopyran;
hydroxy carboxylic acid | animal metabolite;
excitatory amino acid agonist;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| adonixanthin | | carotenone;
cyclic ketone;
secondary alcohol | algal metabolite;
animal metabolite;
antineoplastic agent;
bacterial metabolite;
marine metabolite;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| vanchrobactin | | catechols;
dipeptide;
guanidines;
monocarboxylic acid;
primary alcohol;
triol | bacterial metabolite;
marine metabolite;
siderophore | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pyranonigrin a | | cyclic ketone;
enol;
gamma-lactam;
pyranopyrrole;
secondary alcohol | antioxidant;
Aspergillus metabolite;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dinophysistoxin 1 | | ketal | animal metabolite;
EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor;
marine metabolite;
toxin | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| decarbamylsaxitoxin | | alkaloid;
guanidines;
ketone hydrate;
paralytic shellfish toxin;
primary alcohol;
pyrrolopurine | bacterial metabolite;
marine metabolite;
neurotoxin;
toxin;
xenobiotic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| scalaradial | | acetate ester;
carbotetracyclic compound;
dialdehyde;
enal;
scalarane sesterterpenoid | animal metabolite;
anti-inflammatory agent;
apoptosis inducer;
EC 3.1.1.4 (phospholipase A2) inhibitor;
marine metabolite;
TRP channel blocker | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| diorcinol | | aromatic ether;
phenols | fungal metabolite;
marine metabolite;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| marinopyrrole a | | aromatic ketone;
organochlorine compound;
phenols;
pyrroles | antibacterial agent;
antimicrobial agent;
antineoplastic agent;
bacterial metabolite;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| papuamide b | | cyclodepsipeptide;
olefinic compound;
secondary alcohol;
tertiary alcohol | anti-HIV-1 agent;
antineoplastic agent;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dibromophakellin | | alkaloid;
guanidines;
organobromine compound | alpha-adrenergic agonist;
animal metabolite;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| debromoaplysiatoxin | | aplysiatoxins;
cyclic hemiketal;
ether;
organic heterotricyclic compound;
phenols;
secondary alcohol;
spiroketal | algal metabolite;
carcinogenic agent;
cyanotoxin;
marine metabolite;
protein kinase C agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tropodithietic acid | | cyclic ketone;
monocarboxylic acid;
organic disulfide;
organic heterobicyclic compound;
organosulfur heterocyclic compound | antibacterial agent;
bacterial metabolite;
marine metabolite;
signalling molecule;
toxin | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| aplysiatoxin | | aplysiatoxins;
bromophenol;
cyclic hemiketal;
ether;
organic heterotricyclic compound;
secondary alcohol;
spiroketal | algal metabolite;
carcinogenic agent;
cyanotoxin;
marine metabolite;
protein kinase C agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gonyautoxin v | | organic heterotricyclic compound;
paralytic shellfish toxin | marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| crambescidin 800 | | alkaloid;
carboxylic ester;
guanidines;
monocarboxylic acid amide;
organic heteropentacyclic compound;
primary amino compound;
secondary alcohol;
spiro compound | anti-HIV-1 agent;
anti-HSV-1 agent;
antimalarial;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| aspulvinone E | | 4-hydroxy-5-(4-hydroxybenzylidene)-3-(4-hydroxyphenyl)furan-2(5H)-one;
aspulvinone | antiviral agent;
Aspergillus metabolite;
EC 3.2.1.20 (alpha-glucosidase) inhibitor;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| saxitoxin | | alkaloid;
carbamate ester;
guanidines;
ketone hydrate;
paralytic shellfish toxin;
pyrrolopurine | cyanotoxin;
marine metabolite;
neurotoxin;
sodium channel blocker;
toxin | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gonyautoxin ii | | organic heterotricyclic compound;
paralytic shellfish toxin | marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| chrysogine | | cyclic amide;
quinazoline alkaloid;
quinazolines;
secondary alcohol;
secondary amide | Aspergillus metabolite;
biological pigment;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cerulomycin | | aldoxime;
aromatic ether;
bipyridines;
pyridine alkaloid | antineoplastic agent;
bacterial metabolite;
marine metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| phosphonoacetic acid | | monocarboxylic acid;
phosphonic acids | antiviral agent;
EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| win 53338 | | isoxazoles;
monochlorobenzenes | antiviral agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| rtki cpd | | aromatic ether;
monochlorobenzenes;
quinazolines | antineoplastic agent;
antiviral agent;
epidermal growth factor receptor antagonist;
geroprotector | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| buformin | | biguanides | antineoplastic agent;
antiviral agent;
geroprotector;
hypoglycemic agent;
radiosensitizing agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| camostat | | benzoate ester;
carboxylic ester;
diester;
guanidines;
tertiary carboxamide | anti-inflammatory agent;
anticoronaviral agent;
antifibrinolytic drug;
antihypertensive agent;
antineoplastic agent;
antiviral agent;
serine protease inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tilorone | | aromatic ether;
diether;
fluoren-9-ones;
tertiary amino compound | anti-inflammatory agent;
antineoplastic agent;
antiviral agent;
interferon inducer;
nicotinic acetylcholine receptor agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cytarabine | | beta-D-arabinoside;
monosaccharide derivative;
pyrimidine nucleoside | antimetabolite;
antineoplastic agent;
antiviral agent;
immunosuppressive agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gramine | | aminoalkylindole;
indole alkaloid;
tertiary amino compound | antibacterial agent;
antiviral agent;
plant metabolite;
serotonergic antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| benzethonium chloride | | aromatic ether;
chloride salt;
quaternary ammonium salt | antibacterial agent;
antifungal agent;
antiseptic drug;
antiviral agent;
disinfectant | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| diazooxonorleucine | | amino acid zwitterion;
diazo compound;
ketone;
non-proteinogenic L-alpha-amino acid | analgesic;
antibacterial agent;
antimetabolite;
antineoplastic agent;
antiviral agent;
apoptosis inducer;
bacterial metabolite;
EC 2.4.2.14 (amidophosphoribosyltransferase) inhibitor;
EC 3.5.1.2 (glutaminase) inhibitor;
EC 6.3.4.2 [CTP synthase (glutamine hydrolyzing)] inhibitor;
EC 6.3.5.1 [NAD(+) synthase (glutamine-hydrolysing)] inhibitor;
EC 6.3.5.2 [GMP synthase (glutamine-hydrolysing)] inhibitor;
EC 6.3.5.3 (phosphoribosylformylglycinamidine synthase) inhibitor;
EC 6.3.5.4 [asparagine synthase (glutamine-hydrolysing)] inhibitor;
EC 6.3.5.5 [carbamoyl-phosphate synthase (glutamine-hydrolysing)] inhibitor;
glutamine antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| chrysophanic acid | | dihydroxyanthraquinone | anti-inflammatory agent;
antiviral agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| emetine | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| d-alpha tocopherol | | alpha-tocopherol | algal metabolite;
antiatherogenic agent;
anticoagulant;
antioxidant;
antiviral agent;
EC 2.7.11.13 (protein kinase C) inhibitor;
immunomodulator;
micronutrient;
nutraceutical;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| stavudine | | dihydrofuran;
nucleoside analogue;
organic molecular entity | antimetabolite;
antiviral agent;
EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| fludarabine phosphate | | nucleoside analogue;
organofluorine compound;
purine arabinonucleoside monophosphate | antimetabolite;
antineoplastic agent;
antiviral agent;
DNA synthesis inhibitor;
immunosuppressive agent;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ribavirin | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| brequinar | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| zanamivir | | guanidines | antiviral agent;
EC 3.2.1.18 (exo-alpha-sialidase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| amantadine hydrochloride | | hydrochloride | antiviral agent;
dopamine agonist;
NMDA receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 3'-deoxyadenosine 5'-triphosphate | | purine ribonucleoside 5'-triphosphate | antifungal agent;
antimetabolite;
antineoplastic agent;
antiviral agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| betulin | | diol;
pentacyclic triterpenoid | analgesic;
anti-inflammatory agent;
antineoplastic agent;
antiviral agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| hydroxyguanidine | | guanidines;
one-carbon compound | antineoplastic agent;
antiviral agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cryptopleurine | | alkaloid antibiotic;
alkaloid;
aromatic ether;
organic heteropentacyclic compound | antineoplastic agent;
antiviral agent;
protein synthesis inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| sugiol | | abietane diterpenoid;
carbotricyclic compound;
cyclic terpene ketone;
meroterpenoid;
phenols | antineoplastic agent;
antioxidant;
antiviral agent;
plant metabolite;
radical scavenger | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| diosgenin | | 3beta-sterol;
hexacyclic triterpenoid;
sapogenin;
spiroketal | antineoplastic agent;
antiviral agent;
apoptosis inducer;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ribavirin 5'-diphosphate | | 1-ribosyltriazole;
aromatic amide;
monocarboxylic acid amide;
primary carboxamide;
ribose monophosphate | antiviral agent;
drug metabolite;
EC 1.1.1.205 (IMP dehydrogenase) inhibitor;
human blood serum metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| deguelin | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dioscin | | hexacyclic triterpenoid;
spiroketal;
spirostanyl glycoside;
trisaccharide derivative | anti-inflammatory agent;
antifungal agent;
antineoplastic agent;
antiviral agent;
apoptosis inducer;
EC 1.14.18.1 (tyrosinase) inhibitor;
hepatoprotective agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ribavirin 5'-triphosphate | | 1-ribosyltriazole;
aromatic amide;
monocarboxylic acid amide;
primary carboxamide;
ribose triphosphate | antiviral agent;
drug metabolite;
EC 2.7.7.48 (RNA-directed RNA polymerase) inhibitor;
eukaryotic initiation factor 4F inhibitor;
human blood serum metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ribavirin 5'-diphosphate | | 1-ribosyltriazole;
aromatic amide;
monocarboxylic acid amide;
primary carboxamide;
ribose diphosphate | antiviral agent;
drug metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| hypothiocyanite ion | | one-carbon compound;
sulfur oxoacid | antibacterial agent;
antifungal agent;
antiviral agent;
human metabolite;
oxidising agent;
rat metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| minquartynoic acid | | acetylenic fatty acid;
hydroxy polyunsaturated fatty acid;
long-chain fatty acid;
straight-chain fatty acid;
tetrayne | antimalarial;
antineoplastic agent;
antiviral agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| chrysosplenol c | | trihydroxyflavone;
trimethoxyflavone | antineoplastic agent;
antiviral agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| etravirine | | aminopyrimidine;
aromatic ether;
dinitrile;
organobromine compound | antiviral agent;
HIV-1 reverse transcriptase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| n(4)-hydroxycytidine | | ketoxime;
nucleoside analogue | anticoronaviral agent;
antiviral agent;
drug metabolite;
human xenobiotic metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2,2'-spirobi[3,6,7,8-tetrahydro-1H-cyclopenta[g]naphthalene]-5,5'-dione | | carbopolycyclic compound;
cyclic ketone;
diketone;
spiro compound | antiviral agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| nsc 23766 | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| surfactin c | | cyclodepsipeptide;
lipopeptide antibiotic;
macrocyclic lactone | antibacterial agent;
antifungal agent;
antineoplastic agent;
antiviral agent;
metabolite;
platelet aggregation inhibitor;
surfactant | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| n-nonyl-1-deoxynojirimycin | | hydroxypiperidine;
tertiary amino compound | antiviral agent;
EC 3.2.1.20 (alpha-glucosidase) inhibitor;
EC 3.2.1.45 (glucosylceramidase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| antofine | | alkaloid antibiotic;
alkaloid;
aromatic ether;
organic heteropentacyclic compound | angiogenesis inhibitor;
anti-inflammatory agent;
antimicrobial agent;
antineoplastic agent;
antiviral agent;
phytotoxin;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| xanthohumol | | aromatic ether;
chalcones;
polyphenol | anti-HIV-1 agent;
antineoplastic agent;
antiviral agent;
apoptosis inducer;
EC 2.3.1.20 (diacylglycerol O-acyltransferase) inhibitor;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| valinomycin | | cyclodepsipeptide;
macrocycle | antimicrobial agent;
antiviral agent;
bacterial metabolite;
potassium ionophore | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| goitrin | | 5-ethenyl-1,3-oxazolidine-2-thione | antiviral agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| emetine dihydrochloride | | hydrochloride | anticoronaviral agent;
antimalarial;
antineoplastic agent;
antiprotozoal drug;
antiviral agent;
autophagy inhibitor;
emetic;
protein synthesis inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ladanein | | dihydroxyflavone;
dimethoxyflavone | antiviral agent;
plant metabolite;
radical scavenger | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 9-deoxy-9,10-didehydro-12,13-didehydro-13,14-dihydroprostaglandin d2 | | prostaglandins J;
secondary alcohol | antineoplastic agent;
antiviral agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| daphnoretin | | aromatic ether;
hydroxycoumarin | antineoplastic agent;
antiviral agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| agathisflavone | | biaryl;
biflavonoid;
hydroxyflavone | antineoplastic agent;
antiviral agent;
hepatoprotective agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| amentoflavone | | biflavonoid;
hydroxyflavone;
ring assembly | angiogenesis inhibitor;
antiviral agent;
cathepsin B inhibitor;
P450 inhibitor;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| chrysosplenetin b | | dihydroxyflavone;
tetramethoxyflavone | antiviral agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| quercetagetin | | flavonols;
hexahydroxyflavone | antioxidant;
antiviral agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| caffeic acid phenethyl ester | | alkyl caffeate ester | anti-inflammatory agent;
antibacterial agent;
antineoplastic agent;
antioxidant;
antiviral agent;
immunomodulator;
metabolite;
neuroprotective agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| monolinolein | | 1-acylglycerol 18:2;
rac-1-monoacylglycerol | antiviral agent;
human metabolite;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| camostat mesylate | | methanesulfonate salt | anti-inflammatory agent;
anticoronaviral agent;
antifibrinolytic drug;
antihypertensive agent;
antineoplastic agent;
antiviral agent;
serine protease inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| geldanamycin | | 1,4-benzoquinones;
ansamycin;
carbamate ester;
organic heterobicyclic compound | antimicrobial agent;
antineoplastic agent;
antiviral agent;
cysteine protease inhibitor;
Hsp90 inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cinanserin | | aryl sulfide;
cinnamamides;
secondary carboxamide;
tertiary amino compound | anticoronaviral agent;
antiviral agent;
EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 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 | | benzyl ester;
isoxazoles;
pyrrolidin-2-ones;
tripeptide | anticoronaviral agent;
antiviral agent;
EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| germacrone | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ginsenoside rb2 | | 12beta-hydroxy steroid;
beta-D-glucoside;
disaccharide derivative;
ginsenoside;
tetracyclic triterpenoid | antiviral agent;
hypoglycemic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| topopyrone c | | naphthochromene;
p-quinones;
phenols | antimicrobial agent;
antineoplastic agent;
antiviral agent;
EC 5.99.1.2 (DNA topoisomerase) inhibitor;
Penicillium metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| u 18666a | | hydrochloride | antiviral agent;
EC 1.3.1.72 (Delta(24)-sterol reductase) inhibitor;
Hedgehog signaling pathway inhibitor;
nicotinic antagonist;
sterol biosynthesis inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ganodermadiol | | 3beta-sterol;
primary allylic alcohol;
tetracyclic triterpenoid | antiviral agent;
fungal metabolite;
hepatoprotective agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| simalikalactone D | | cyclic ether;
delta-lactone;
enone;
organic heteropentacyclic compound;
quassinoid;
secondary alcohol;
secondary alpha-hydroxy ketone;
triol | antimalarial;
antineoplastic agent;
antiviral agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| nsc 23766 | | hydrochloride | antiviral agent;
apoptosis inducer;
EC 3.6.5.2 (small monomeric GTPase) inhibitor;
muscarinic antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| brequinar sodium | | organic sodium salt | anticoronaviral agent;
antimetabolite;
antineoplastic agent;
antiviral agent;
EC 1.3.5.2 [dihydroorotate dehydrogenase (quinone)] inhibitor;
immunosuppressive agent;
pyrimidine synthesis inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| baricitinib | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| GS-441524 | | aromatic amine;
C-nucleoside;
nitrile;
pyrrolotriazine | anticoronaviral agent;
antiviral agent;
drug metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| surfactin A | | cyclodepsipeptide;
lipopeptide antibiotic;
macrocyclic lactone | antibacterial agent;
antifungal agent;
antineoplastic agent;
antiviral agent;
metabolite;
surfactant | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ldc4297 | | aromatic ether;
piperidines;
pyrazoles;
pyrazolotriazine;
secondary amino compound | antineoplastic agent;
antiviral agent;
apoptosis inducer;
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ARS-1620 | | quinazolines | antineoplastic agent;
antiviral agent;
inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| protocatechuic acid | | catechols;
dihydroxybenzoic acid | antineoplastic agent;
EC 1.1.1.25 (shikimate dehydrogenase) inhibitor;
EC 1.14.11.2 (procollagen-proline dioxygenase) inhibitor;
human xenobiotic metabolite;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| aminolevulinic acid | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gallic acid | | trihydroxybenzoic acid | antineoplastic agent;
antioxidant;
apoptosis inducer;
astringent;
cyclooxygenase 2 inhibitor;
EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor;
geroprotector;
human xenobiotic metabolite;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| perillic acid | | alpha,beta-unsaturated monocarboxylic acid;
cyclohexenecarboxylic acid | antineoplastic agent;
human metabolite;
mouse metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pk 11195 | | aromatic amide;
isoquinolines;
monocarboxylic acid amide;
monochlorobenzenes | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pd 173074 | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| aminopropionitrile | | aminopropionitrile | antineoplastic agent;
antirheumatic drug;
collagen cross-linking inhibitor;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 5-(n,n-hexamethylene)amiloride | | aromatic amine;
azepanes;
guanidines;
monocarboxylic acid amide;
organochlorine compound;
pyrazines | antineoplastic agent;
apoptosis inducer;
odorant receptor antagonist;
sodium channel blocker | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 7,8-dihydroxyflavone | | dihydroxyflavone | antidepressant;
antineoplastic agent;
antioxidant;
plant metabolite;
tropomyosin-related kinase B receptor agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ro 48-8071 | | aromatic ether;
aromatic ketone;
bromobenzenes;
monofluorobenzenes;
olefinic compound;
tertiary amino compound | antineoplastic agent;
EC 5.4.99.7 (lanosterol synthase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| alfuzosin | | monocarboxylic acid amide;
quinazolines;
tetrahydrofuranol | alpha-adrenergic antagonist;
antihypertensive agent;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| am 251 | | amidopiperidine;
carbohydrazide;
dichlorobenzene;
organoiodine compound;
pyrazoles | antidepressant;
antineoplastic agent;
apoptosis inducer;
CB1 receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| am 580 | | amidobenzoic acid;
tetralins | antineoplastic agent;
retinoic acid receptor alpha/beta agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| aminoglutethimide | | dicarboximide;
piperidones;
substituted aniline | adrenergic agent;
anticonvulsant;
antineoplastic agent;
EC 1.14.14.14 (aromatase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| amsacrine | | acridines;
aromatic ether;
sulfonamide | antineoplastic agent;
EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| anastrozole | | nitrile;
triazoles | antineoplastic agent;
EC 1.14.14.14 (aromatase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| azathioprine | | aryl sulfide;
C-nitro compound;
imidazoles;
thiopurine | antimetabolite;
antineoplastic agent;
carcinogenic agent;
DNA synthesis inhibitor;
hepatotoxic agent;
immunosuppressive agent;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| azelaic acid | | alpha,omega-dicarboxylic acid;
dicarboxylic fatty acid | antibacterial agent;
antineoplastic agent;
dermatologic drug;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| berberine | | alkaloid antibiotic;
berberine alkaloid;
botanical anti-fungal agent;
organic heteropentacyclic compound | antilipemic drug;
antineoplastic agent;
antioxidant;
EC 1.1.1.141 [15-hydroxyprostaglandin dehydrogenase (NAD(+))] inhibitor;
EC 1.1.1.21 (aldehyde reductase) inhibitor;
EC 1.13.11.52 (indoleamine 2,3-dioxygenase) inhibitor;
EC 1.21.3.3 (reticuline oxidase) inhibitor;
EC 2.1.1.116 [3'-hydroxy-N-methyl-(S)-coclaurine 4'-O-methyltransferase] inhibitor;
EC 2.1.1.122 [(S)-tetrahydroprotoberberine N-methyltransferase] inhibitor;
EC 2.7.11.10 (IkappaB kinase) inhibitor;
EC 3.1.1.4 (phospholipase A2) inhibitor;
EC 3.1.1.7 (acetylcholinesterase) inhibitor;
EC 3.1.1.8 (cholinesterase) inhibitor;
EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor;
EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor;
EC 3.4.21.26 (prolyl oligopeptidase) inhibitor;
geroprotector;
hypoglycemic agent;
metabolite;
potassium channel blocker | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| busulfan | | methanesulfonate ester | alkylating agent;
antineoplastic agent;
carcinogenic agent;
insect sterilant;
teratogenic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| carmustine | | N-nitrosoureas;
organochlorine compound | alkylating agent;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cgs 15943 | | aromatic amine;
biaryl;
furans;
organochlorine compound;
primary amino compound;
quinazolines;
triazoloquinazoline | adenosine A1 receptor antagonist;
adenosine A2A receptor antagonist;
antineoplastic agent;
central nervous system stimulant | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| chelerythrine | | benzophenanthridine alkaloid;
organic cation | antibacterial agent;
antineoplastic agent;
EC 2.7.11.13 (protein kinase C) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| chlorambucil | | aromatic amine;
monocarboxylic acid;
nitrogen mustard;
organochlorine compound;
tertiary amino compound | alkylating agent;
antineoplastic agent;
carcinogenic agent;
drug allergen;
immunosuppressive agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ci 994 | | acetamides;
benzamides;
substituted aniline | antineoplastic agent;
EC 3.5.1.98 (histone deacetylase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ciglitazone | | aromatic ether;
thiazolidinone | antineoplastic agent;
insulin-sensitizing drug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cl 387785 | | bromobenzenes;
quinazolines;
secondary carboxamide;
ynamide | antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
epidermal growth factor receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| clioquinol | | monohydroxyquinoline;
organochlorine compound;
organoiodine compound | antibacterial agent;
antifungal agent;
antimicrobial agent;
antineoplastic agent;
antiprotozoal drug;
chelator;
copper chelator | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| clofibric acid | | aromatic ether;
monocarboxylic acid;
monochlorobenzenes | anticholesteremic drug;
antilipemic drug;
antineoplastic agent;
herbicide;
marine xenobiotic metabolite;
PPARalpha agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dacarbazine | | imidazoles;
monocarboxylic acid amide;
triazene derivative | alkylating agent;
antineoplastic agent;
carcinogenic agent;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dequalinium | | quinolinium ion | antifungal agent;
antineoplastic agent;
antiseptic drug;
mitochondrial NADH:ubiquinone reductase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 3,3'-diindolylmethane | | indoles | antineoplastic agent;
P450 inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| disulfiram | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| doxazosin | | aromatic amine;
benzodioxine;
monocarboxylic acid amide;
N-acylpiperazine;
N-arylpiperazine;
quinazolines | alpha-adrenergic antagonist;
antihyperplasia drug;
antihypertensive agent;
antineoplastic agent;
vasodilator agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ebselen | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ellipticine | | indole alkaloid;
organic heterotetracyclic compound;
organonitrogen heterocyclic compound;
polycyclic heteroarene | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| embelin | | dihydroxy-1,4-benzoquinones | antimicrobial agent;
antineoplastic agent;
hepatitis C protease inhibitor;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| emodin | | trihydroxyanthraquinone | antineoplastic agent;
laxative;
plant metabolite;
tyrosine kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| etanidazole | | C-nitro compound;
imidazoles;
monocarboxylic acid amide | alkylating agent;
antineoplastic agent;
prodrug;
radiosensitizing agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| etidronate | | 1,1-bis(phosphonic acid) | antineoplastic agent;
bone density conservation agent;
chelator | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| fluorouracil | | nucleobase analogue;
organofluorine compound | antimetabolite;
antineoplastic agent;
environmental contaminant;
immunosuppressive agent;
radiosensitizing agent;
xenobiotic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| flutamide | | (trifluoromethyl)benzenes;
monocarboxylic acid amide | androgen antagonist;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| miltefosine | | phosphocholines;
phospholipid | anti-inflammatory agent;
anticoronaviral agent;
antifungal agent;
antineoplastic agent;
antiprotozoal drug;
apoptosis inducer;
immunomodulator;
protein kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| beta-thujaplicin | | cyclic ketone;
enol;
monoterpenoid | antibacterial agent;
antifungal agent;
antineoplastic agent;
antiplasmodial drug;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| hydroxyurea | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ifosfamide | | ifosfamides | alkylating agent;
antineoplastic agent;
environmental contaminant;
immunosuppressive agent;
xenobiotic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| indole-3-carbinol | | indolyl alcohol | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| beta-lapachone | | benzochromenone;
orthoquinones | anti-inflammatory agent;
antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| leflunomide | | (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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| letrozole | | nitrile;
triazoles | antineoplastic agent;
EC 1.14.14.14 (aromatase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| lomustine | | N-nitrosoureas;
organochlorine compound | alkylating agent;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 6-anilino-5,8-quinolinedione | | aminoquinoline;
aromatic amine;
p-quinones;
quinolone | antineoplastic agent;
EC 4.6.1.2 (guanylate cyclase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4-(dimethylamino)-n-(7-(hydroxyamino)-7-oxoheptyl)benzamide | | benzamides;
hydroxamic acid;
secondary carboxamide;
tertiary amino compound | antineoplastic agent;
apoptosis inducer;
EC 3.5.1.98 (histone deacetylase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| meclofenamic acid | | aminobenzoic acid;
organochlorine compound;
secondary amino compound | analgesic;
anticonvulsant;
antineoplastic agent;
antipyretic;
antirheumatic drug;
EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor;
EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor;
non-steroidal anti-inflammatory drug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| vitamin k 3 | | 1,4-naphthoquinones;
vitamin K | angiogenesis inhibitor;
antineoplastic agent;
EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor;
human urinary metabolite;
nutraceutical | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| methoxsalen | | aromatic ether;
psoralens | antineoplastic agent;
cross-linking reagent;
dermatologic drug;
photosensitizing agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| nocodazole | | aromatic ketone;
benzimidazoles;
carbamate ester;
thiophenes | antimitotic;
antineoplastic agent;
microtubule-destabilising agent;
tubulin modulator | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| midazolam | | imidazobenzodiazepine;
monofluorobenzenes;
organochlorine compound | anticonvulsant;
antineoplastic agent;
anxiolytic drug;
apoptosis inducer;
central nervous system depressant;
GABAA receptor agonist;
general anaesthetic;
muscle relaxant;
sedative | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| mitoxantrone | | dihydroxyanthraquinone | analgesic;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| entinostat | | benzamides;
carbamate ester;
primary amino compound;
pyridines;
substituted aniline | antineoplastic agent;
apoptosis inducer;
EC 3.5.1.98 (histone deacetylase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| n(1), n(12)-diethylspermine | | polyazaalkane;
secondary amino compound;
substituted spermine;
tetramine | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| nilutamide | | (trifluoromethyl)benzenes;
C-nitro compound;
imidazolidinone | androgen antagonist;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| nortriptyline | | organic tricyclic compound;
secondary amine | adrenergic uptake inhibitor;
analgesic;
antidepressant;
antineoplastic agent;
apoptosis inducer;
drug metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| n-(2-cyclohexyloxy-4-nitrophenyl)methanesulfonamide | | aromatic ether;
C-nitro compound;
sulfonamide | antineoplastic agent;
cyclooxygenase 2 inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| oxyphenbutazone | | phenols;
pyrazolidines | antimicrobial agent;
antineoplastic agent;
antipyretic;
drug metabolite;
gout suppressant;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug;
xenobiotic metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pd 158780 | | aromatic amine;
bromobenzenes;
diamine;
pyridopyrimidine;
secondary amino compound | antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4-phenylbutyric acid | | monocarboxylic acid | antineoplastic agent;
apoptosis inducer;
EC 3.5.1.98 (histone deacetylase) inhibitor;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| oxophenylarsine | | arsine oxides | antineoplastic agent;
apoptosis inducer;
EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| phloretin | | dihydrochalcones | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pipobroman | | N-acylpiperazine;
organobromine compound;
tertiary carboxamide | alkylating agent;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pj-34 | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| procarbazine | | benzamides;
hydrazines | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| salicylsalicylic acid | | benzoate ester;
benzoic acids;
phenols;
salicylates | antineoplastic agent;
antirheumatic drug;
EC 3.5.2.6 (beta-lactamase) inhibitor;
hypoglycemic agent;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| semustine | | N-nitrosoureas;
organochlorine compound | alkylating agent;
antineoplastic agent;
carcinogenic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| imatinib | | aromatic amine;
benzamides;
N-methylpiperazine;
pyridines;
pyrimidines | antineoplastic agent;
apoptosis inducer;
tyrosine kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| streptonigrin | | pyridines;
quinolone | antimicrobial agent;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| SU6656 | | oxindoles;
sulfonamide | antineoplastic agent;
Aurora kinase inhibitor;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| vorinostat | | dicarboxylic acid diamide;
hydroxamic acid | antineoplastic agent;
apoptosis inducer;
EC 3.5.1.98 (histone deacetylase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| sulforaphane | | isothiocyanate;
sulfoxide | antineoplastic agent;
antioxidant;
EC 3.5.1.98 (histone deacetylase) inhibitor;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| suramin | | naphthalenesulfonic acid;
phenylureas;
secondary carboxamide | angiogenesis inhibitor;
antinematodal drug;
antineoplastic agent;
apoptosis inhibitor;
EC 2.7.11.13 (protein kinase C) inhibitor;
GABA antagonist;
GABA-gated chloride channel antagonist;
purinergic receptor P2 antagonist;
ryanodine receptor agonist;
trypanocidal drug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| temozolomide | | imidazotetrazine;
monocarboxylic acid amide;
triazene derivative | alkylating agent;
antineoplastic agent;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| terazosin | | furans;
piperazines;
primary amino compound;
quinazolines | alpha-adrenergic antagonist;
antihypertensive agent;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2,2'-thiodiethanol | | aliphatic sulfide;
diol | antineoplastic agent;
antioxidant;
metabolite;
solvent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| troglitazone | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 3-(5'-hydroxymethyl-2'-furyl)-1-benzylindazole | | aromatic primary alcohol;
furans;
indazoles | antineoplastic agent;
apoptosis inducer;
platelet aggregation inhibitor;
soluble guanylate cyclase activator;
vasodilator agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| mitomycin | | mitomycin | alkylating agent;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| prednisolone | | 11beta-hydroxy steroid;
17alpha-hydroxy steroid;
20-oxo steroid;
21-hydroxy steroid;
3-oxo-Delta(1),Delta(4)-steroid;
C21-steroid;
glucocorticoid;
primary alpha-hydroxy ketone;
tertiary alpha-hydroxy ketone | adrenergic agent;
anti-inflammatory drug;
antineoplastic agent;
drug metabolite;
environmental contaminant;
immunosuppressive agent;
xenobiotic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| floxuridine | | nucleoside analogue;
organofluorine compound;
pyrimidine 2'-deoxyribonucleoside | antimetabolite;
antineoplastic agent;
antiviral drug;
radiosensitizing agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| prednisone | | 11-oxo steroid;
17alpha-hydroxy steroid;
20-oxo steroid;
21-hydroxy steroid;
3-oxo-Delta(1),Delta(4)-steroid;
C21-steroid;
glucocorticoid;
primary alpha-hydroxy ketone;
tertiary alpha-hydroxy ketone | adrenergic agent;
anti-inflammatory drug;
antineoplastic agent;
immunosuppressive agent;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| estrone | | 17-oxo steroid;
3-hydroxy steroid;
phenolic steroid;
phenols | antineoplastic agent;
bone density conservation agent;
estrogen;
human metabolite;
mouse metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| azauridine | | N-glycosyl-1,2,4-triazine | antimetabolite;
antineoplastic agent;
drug metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| mechlorethamine hydrochloride | | hydrochloride | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| allyl isothiocyanate | | alkenyl isothiocyanate;
isothiocyanate | antimicrobial agent;
antineoplastic agent;
apoptosis inducer;
lachrymator;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| vincristine | | acetate ester;
formamides;
methyl ester;
organic heteropentacyclic compound;
organic heterotetracyclic compound;
tertiary alcohol;
tertiary amino compound;
vinca alkaloid | antineoplastic agent;
drug;
microtubule-destabilising agent;
plant metabolite;
tubulin modulator | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| methyltestosterone | | 17beta-hydroxy steroid;
3-oxo-Delta(4) steroid;
enone | anabolic agent;
androgen;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dromostanolone | | 17beta-hydroxy steroid;
3-oxo-5alpha-steroid;
anabolic androgenic steroid | anabolic agent;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bromodeoxyuridine | | pyrimidine 2'-deoxyribonucleoside | antimetabolite;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tributyrin | | butyrate ester;
triglyceride | antineoplastic agent;
apoptosis inducer;
EC 3.5.1.98 (histone deacetylase) inhibitor;
prodrug;
protective agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ethyl methanesulfonate | | methanesulfonate ester | alkylating agent;
antineoplastic agent;
carcinogenic agent;
genotoxin;
mutagen;
teratogenic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| triaziquone | | 1,4-benzoquinones;
aziridines | alkylating agent;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tubercidin | | antibiotic antifungal agent;
N-glycosylpyrrolopyrimidine;
ribonucleoside | antimetabolite;
antineoplastic agent;
bacterial metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| trifluridine | | nucleoside analogue;
organofluorine compound;
pyrimidine 2'-deoxyribonucleoside | antimetabolite;
antineoplastic agent;
antiviral drug;
EC 2.1.1.45 (thymidylate synthase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| medroxyprogesterone acetate | | 20-oxo steroid;
3-oxo-Delta(4) steroid;
acetate ester;
corticosteroid;
steroid ester | adjuvant;
androgen;
antineoplastic agent;
antioxidant;
female contraceptive drug;
inhibitor;
progestin;
synthetic oral contraceptive | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| fluoxymesterone | | 11beta-hydroxy steroid;
17beta-hydroxy steroid;
3-oxo-Delta(4) steroid;
anabolic androgenic steroid;
fluorinated steroid | anabolic agent;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| rotenone | | organic heteropentacyclic compound;
rotenones | antineoplastic agent;
metabolite;
mitochondrial NADH:ubiquinone reductase inhibitor;
phytogenic insecticide;
piscicide;
toxin | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| phenformin | | biguanides | antineoplastic agent;
geroprotector;
hypoglycemic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dibenzoylmethane | | aromatic ketone;
beta-diketone | antimutagen;
antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| suramin sodium | | organic sodium salt | angiogenesis inhibitor;
antinematodal drug;
antineoplastic agent;
apoptosis inhibitor;
EC 2.7.11.13 (protein kinase C) inhibitor;
GABA antagonist;
GABA-gated chloride channel antagonist;
purinergic receptor P2 antagonist;
ryanodine receptor agonist;
trypanocidal drug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pyrazolanthrone | | anthrapyrazole;
aromatic ketone;
cyclic ketone | antineoplastic agent;
c-Jun N-terminal kinase inhibitor;
geroprotector | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| azacitidine | | N-glycosyl-1,3,5-triazine;
nucleoside analogue | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| diazomethane | | diazo compound | alkylating agent;
antineoplastic agent;
carcinogenic agent;
poison | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| procarbazine hydrochloride | | hydrochloride | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| naphthazarin | | hydroxy-1,4-naphthoquinone | acaricide;
antibacterial agent;
antineoplastic agent;
apoptosis inducer;
geroprotector;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| liriodenine | | alkaloid antibiotic;
cyclic ketone;
organic heteropentacyclic compound;
oxacycle;
oxoaporphine alkaloid | antifungal agent;
antimicrobial agent;
antineoplastic agent;
EC 3.1.1.7 (acetylcholinesterase) inhibitor;
EC 3.2.1.20 (alpha-glucosidase) inhibitor;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| lucanthone | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| plumbagin | | hydroxy-1,4-naphthoquinone;
phenols | anticoagulant;
antineoplastic agent;
immunological adjuvant;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| aloe emodin | | aromatic primary alcohol;
dihydroxyanthraquinone | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| thymoquinone | | 1,4-benzoquinones | adjuvant;
anti-inflammatory agent;
antidepressant;
antineoplastic agent;
antioxidant;
cardioprotective agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| podophyllotoxin | | furonaphthodioxole;
lignan;
organic heterotetracyclic compound | antimitotic;
antineoplastic agent;
keratolytic drug;
microtubule-destabilising agent;
plant metabolite;
tubulin modulator | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| physcione | | dihydroxyanthraquinone | anti-inflammatory agent;
antibacterial agent;
antifungal agent;
antineoplastic agent;
apoptosis inducer;
hepatoprotective agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dequalinium chloride | | organic chloride salt | antifungal agent;
antineoplastic agent;
antiseptic drug;
mitochondrial NADH:ubiquinone reductase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4-methyl-1-(1-methylethyl)-3-cyclohexen-1-ol | | terpineol;
tertiary alcohol | anti-inflammatory agent;
antibacterial agent;
antineoplastic agent;
antioxidant;
antiparasitic agent;
apoptosis inducer;
plant metabolite;
volatile oil component | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| formestane | | 17-oxo steroid;
3-oxo-Delta(4) steroid;
enol;
hydroxy steroid | antineoplastic agent;
EC 1.14.14.14 (aromatase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| chlorotrianisene | | chloroalkene | antineoplastic agent;
estrogen receptor modulator;
xenoestrogen | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| megestrol acetate | | 20-oxo steroid;
3-oxo-Delta(4) steroid;
acetate ester;
steroid ester | antineoplastic agent;
appetite enhancer;
contraceptive drug;
progestin;
synthetic oral contraceptive | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| toyocamycin | | antibiotic antifungal agent;
N-glycosylpyrrolopyrimidine;
nitrile;
ribonucleoside | antimetabolite;
antineoplastic agent;
apoptosis inducer;
bacterial metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2-hydroxyacetanilide | | acetamides;
phenols | anti-inflammatory agent;
antineoplastic agent;
antirheumatic drug;
apoptosis inducer;
platelet aggregation inhibitor;
xenobiotic metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| methoxyacetic acid | | ether;
monocarboxylic acid | antineoplastic agent;
apoptosis inducer;
human xenobiotic metabolite;
mutagen | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| hadacidin | | aldehyde;
monocarboxylic acid;
N-hydroxy-alpha-amino-acid | antimicrobial agent;
antineoplastic agent;
Penicillium metabolite;
teratogenic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2-fluoroadenine | | organofluorine compound;
purines | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tetramethylpyrazine | | alkaloid;
pyrazines | antineoplastic agent;
apoptosis inhibitor;
bacterial metabolite;
neuroprotective agent;
platelet aggregation inhibitor;
vasodilator agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| guanazole | | aromatic amine;
triazoles | antineoplastic agent;
DNA synthesis inhibitor;
EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| diallyl trisulfide | | organic trisulfide | anti-inflammatory agent;
antilipemic drug;
antineoplastic agent;
antioxidant;
antiprotozoal drug;
apoptosis inducer;
estrogen receptor antagonist;
insecticide;
platelet aggregation inhibitor;
vasodilator agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| diallyl disulfide | | organic disulfide | antifungal agent;
antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| phenethyl isothiocyanate | | isothiocyanate | antineoplastic agent;
EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| glaucine | | aporphine alkaloid;
organic heterotetracyclic compound;
polyether;
tertiary amino compound | antibacterial agent;
antineoplastic agent;
antitussive;
muscle relaxant;
NF-kappaB inhibitor;
plant metabolite;
platelet aggregation inhibitor;
rat metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| acadesine | | 1-ribosylimidazolecarboxamide;
aminoimidazole;
nucleoside analogue | antineoplastic agent;
platelet aggregation inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| doxifluridine | | organofluorine compound;
pyrimidine 5'-deoxyribonucleoside | antimetabolite;
antineoplastic agent;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| megestrol | | 17alpha-hydroxy steroid;
20-oxo steroid;
3-oxo-Delta(4) steroid;
tertiary alpha-hydroxy ketone | antineoplastic agent;
appetite enhancer;
contraceptive drug;
progestin;
synthetic oral contraceptive | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| mitomycin a | | ether;
mitomycin | alkylating agent;
antimicrobial agent;
antineoplastic agent;
toxin | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cladribine | | organochlorine compound;
purine 2'-deoxyribonucleoside | antineoplastic agent;
immunosuppressive agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tabersonine | | alkaloid ester;
methyl ester;
monoterpenoid indole alkaloid;
organic heteropentacyclic compound | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| vidarabine | | beta-D-arabinoside;
purine nucleoside | antineoplastic agent;
bacterial metabolite;
nucleoside antibiotic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cyclophosphamide | | hydrate | alkylating agent;
antineoplastic agent;
carcinogenic agent;
immunosuppressive agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| helenalin | | cyclic ketone;
gamma-lactone;
organic heterotricyclic compound;
secondary alcohol;
sesquiterpene lactone | anti-inflammatory agent;
antineoplastic agent;
metabolite;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| etidronate disodium | | organic sodium salt | antineoplastic agent;
bone density conservation agent;
chelator | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| camptothecin | | delta-lactone;
pyranoindolizinoquinoline;
quinoline alkaloid;
tertiary alcohol | antineoplastic agent;
EC 5.99.1.2 (DNA topoisomerase) inhibitor;
genotoxin;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| isopentenyladenosine | | N-ribosyl-N(6)-isopentenyladenine;
nucleoside analogue | antineoplastic agent;
plant growth regulator;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| nsc-145,668 | | hydrochloride | antimetabolite;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ancitabine | | diol;
organic heterotricyclic compound | antimetabolite;
antineoplastic agent;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| clodronic acid | | 1,1-bis(phosphonic acid);
one-carbon compound;
organochlorine compound | antineoplastic agent;
bone density conservation agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tetradecanoylphorbol acetate | | acetate ester;
diester;
phorbol ester;
tertiary alpha-hydroxy ketone;
tetradecanoate ester | antineoplastic agent;
apoptosis inducer;
carcinogenic agent;
mitogen;
plant metabolite;
protein kinase C agonist;
reactive oxygen species generator | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| streptozocin | | N-acylglucosamine;
N-nitrosoureas | antimicrobial agent;
antineoplastic agent;
DNA synthesis inhibitor;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| daunorubicin | | aminoglycoside antibiotic;
anthracycline;
p-quinones;
tetracenequinones | antineoplastic agent;
bacterial metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2,6-diaminopurine | | 2,6-diaminopurines;
primary amino compound | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| silybin | | aromatic ether;
benzodioxine;
flavonolignan;
polyphenol;
secondary alpha-hydroxy ketone | antineoplastic agent;
antioxidant;
hepatoprotective agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| glucaric acid | | glucaric acid | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| paclitaxel | | taxane diterpenoid;
tetracyclic diterpenoid | antineoplastic agent;
human metabolite;
metabolite;
microtubule-stabilising agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| etoposide | | beta-D-glucoside;
furonaphthodioxole;
organic heterotetracyclic compound | antineoplastic agent;
DNA synthesis inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| promegestone | | 20-oxo steroid;
3-oxo-Delta(4) steroid | antineoplastic agent;
progesterone receptor agonist;
progestin | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| perfosfamide | | nitrogen mustard;
organochlorine compound;
peroxol;
phosphorodiamide | alkylating agent;
antineoplastic agent;
drug allergen;
immunosuppressive agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| nimustine | | aminopyrimidine;
N-nitrosoureas;
organochlorine compound | alkylating agent;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| lonidamine | | dichlorobenzene;
indazoles;
monocarboxylic acid | antineoplastic agent;
antispermatogenic agent;
EC 2.7.1.1 (hexokinase) inhibitor;
geroprotector | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| vindesine | | methyl ester;
organic heteropentacyclic compound;
organic heterotetracyclic compound;
primary carboxamide;
tertiary alcohol;
tertiary amino compound;
vinca alkaloid | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| epirubicin | | aminoglycoside;
anthracycline antibiotic;
anthracycline;
deoxy hexoside;
monosaccharide derivative;
p-quinones;
primary alpha-hydroxy ketone;
tertiary alpha-hydroxy ketone | antimicrobial agent;
antineoplastic agent;
EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| diaziquone | | 1,4-benzoquinones;
aziridines;
carbamate ester;
enamine | alkylating agent;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| midazolam hydrochloride | | hydrochloride;
imidazobenzodiazepine | anticonvulsant;
antineoplastic agent;
anxiolytic drug;
apoptosis inducer;
central nervous system depressant;
GABAA receptor agonist;
general anaesthetic;
muscle relaxant;
sedative | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| oltipraz | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| fazarabine | | N-glycosyl-1,3,5-triazine;
nucleoside analogue | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| mitoxantrone hydrochloride | | hydrochloride | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bisantrene | | anthracenes;
hydrazone;
imidazolidines | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| swainsonine | | indolizidine alkaloid | antineoplastic agent;
EC 3.2.1.114 (mannosyl-oligosaccharide 1,3-1,6-alpha-mannosidase) inhibitor;
immunological adjuvant;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| lovastatin | | delta-lactone;
fatty acid ester;
hexahydronaphthalenes;
polyketide;
statin (naturally occurring) | anticholesteremic drug;
antineoplastic agent;
Aspergillus metabolite;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cabergoline | | N-acylurea | antineoplastic agent;
antiparkinson drug;
dopamine agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| nitrogenase stabilizing-protective protein, bacteria | | N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide | androgen antagonist;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bmy 25067 | | C-nitro compound;
organic disulfide | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| imiquimod | | imidazoquinoline | antineoplastic agent;
interferon inducer | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| aromasil | | 17-oxo steroid;
3-oxo-Delta(1),Delta(4)-steroid | antineoplastic agent;
EC 1.14.14.14 (aromatase) inhibitor;
environmental contaminant;
xenobiotic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cidofovir anhydrous | | phosphonic acids;
pyrimidone | anti-HIV agent;
antineoplastic agent;
antiviral drug;
photosensitizing agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| topotecan | | pyranoindolizinoquinoline | antineoplastic agent;
EC 5.99.1.2 (DNA topoisomerase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gemcitabine hydrochloride | | hydrochloride;
organofluorine compound | anticoronaviral agent;
antimetabolite;
antineoplastic agent;
antiviral drug;
EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor;
immunosuppressive agent;
radiosensitizing agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gemcitabine | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| irinotecan | | carbamate ester;
delta-lactone;
N-acylpiperidine;
pyranoindolizinoquinoline;
ring assembly;
tertiary alcohol;
tertiary amino compound | antineoplastic agent;
apoptosis inducer;
EC 5.99.1.2 (DNA topoisomerase) inhibitor;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| capecitabine | | carbamate ester;
cytidines;
organofluorine compound | antimetabolite;
antineoplastic agent;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| nelfinavir mesylate | | methanesulfonate salt | antineoplastic agent;
HIV protease inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| nelfinavir | | aryl sulfide;
benzamides;
organic heterobicyclic compound;
phenols;
secondary alcohol;
tertiary amino compound | antineoplastic agent;
HIV protease inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| betulinic acid | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| baicalin | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ro 5-3335 | | 1,4-benzodiazepinone;
organochlorine compound;
pyrroles | anti-HIV-1 agent;
antineoplastic agent;
HIV-1 Tat inhibitor;
RUNX1 inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| plerixafor | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| epigallocatechin gallate | | flavans;
gallate ester;
polyphenol | antineoplastic agent;
antioxidant;
apoptosis inducer;
geroprotector;
Hsp90 inhibitor;
neuroprotective agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| salvin | | abietane diterpenoid;
carbotricyclic compound;
catechols;
monocarboxylic acid | angiogenesis modulating agent;
anti-inflammatory agent;
antineoplastic agent;
antioxidant;
apoptosis inducer;
food preservative;
HIV protease inhibitor;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose | | gallate ester;
galloyl beta-D-glucose | anti-inflammatory agent;
antineoplastic agent;
geroprotector;
hepatoprotective agent;
plant metabolite;
radiation protective agent;
radical scavenger | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pyrrolidine dithiocarbamate | | dithiocarbamic acids;
pyrrolidines | anticonvulsant;
antineoplastic agent;
geroprotector;
neuroprotective agent;
NF-kappaB inhibitor;
radical scavenger | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| triptonide | | butenolide;
cyclic ketone;
diterpene triepoxide;
organic heteroheptacyclic compound | anti-inflammatory agent;
antineoplastic agent;
immunosuppressive agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2-methoxyestradiol | | 17beta-hydroxy steroid;
3-hydroxy steroid | angiogenesis modulating agent;
antimitotic;
antineoplastic agent;
human metabolite;
metabolite;
mouse metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| toxoflavin | | carbonyl compound;
pyrimidotriazine | antibacterial agent;
antineoplastic agent;
apoptosis inducer;
bacterial metabolite;
toxin;
virulence factor;
Wnt signalling inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| lupulon | | beta-bitter acid | angiogenesis inhibitor;
antimicrobial agent;
antineoplastic agent;
apoptosis inducer | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pinocembrin | | (2S)-flavan-4-one;
dihydroxyflavanone | antineoplastic agent;
antioxidant;
metabolite;
neuroprotective agent;
vasodilator agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tangeretin | | pentamethoxyflavone | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ethinylestradiol-3-sulfate | | 17beta-hydroxy steroid;
steroid sulfate | antineoplastic agent;
estrogen | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| lonazolac | | monocarboxylic acid;
monochlorobenzenes;
pyrazoles | antineoplastic agent;
EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bromopyruvate | | 2-oxo monocarboxylic acid;
organobromine compound;
oxo carboxylic acid | alkylating agent;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| enrofloxacin | | cyclopropanes;
N-alkylpiperazine;
N-arylpiperazine;
organofluorine compound;
quinolinemonocarboxylic acid;
quinolone | antibacterial agent;
antimicrobial agent;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dexrazoxane | | razoxane | antineoplastic agent;
cardiovascular drug;
chelator;
immunosuppressive agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| masoprocol | | nordihydroguaiaretic acid | antineoplastic agent;
hypoglycemic agent;
lipoxygenase inhibitor;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dw a 2114r | | platinum coordination entity;
pyrrolidines | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| prednisolone phosphate | | 11beta-hydroxy steroid;
17alpha-hydroxy steroid;
20-oxo steroid;
3-oxo-Delta(1),Delta(4)-steroid;
glucocorticoid;
steroid phosphate;
tertiary alpha-hydroxy ketone | anti-inflammatory agent;
antineoplastic agent;
glucocorticoid receptor agonist;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| hesperetin | | 3'-hydroxyflavanones;
4'-methoxyflavanones;
monomethoxyflavanone;
trihydroxyflavanone | antineoplastic agent;
antioxidant;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| sesamin | | benzodioxoles;
furofuran;
lignan | antineoplastic agent;
neuroprotective agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| nobiletin | | methoxyflavone | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| picropodophyllin | | furonaphthodioxole;
lignan;
organic heterotetracyclic compound | antineoplastic agent;
insulin-like growth factor receptor 1 antagonist;
plant metabolite;
tyrosine kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| alantolactone | | naphthofuran;
olefinic compound;
sesquiterpene lactone | antineoplastic agent;
apoptosis inducer;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| kaurenoic acid | | ent-kaurane diterpenoid | anti-HIV-1 agent;
antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dehydrocostus lactone | | gamma-lactone;
guaiane sesquiterpenoid;
organic heterotricyclic compound;
sesquiterpene lactone | antimycobacterial drug;
antineoplastic agent;
apoptosis inducer;
cyclooxygenase 2 inhibitor;
metabolite;
trypanocidal drug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| xanthomicrol | | dihydroxyflavone;
trimethoxyflavone | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| voacamine | | alkaloid ester;
methyl ester;
monoterpenoid indole alkaloid;
organic heteropentacyclic compound;
tertiary amino compound | angiogenesis inhibitor;
antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| brazilin | | catechols;
organic heterotetracyclic compound;
tertiary alcohol | anti-inflammatory agent;
antibacterial agent;
antineoplastic agent;
antioxidant;
apoptosis inducer;
biological pigment;
hepatoprotective agent;
histological dye;
NF-kappaB inhibitor;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| uvaretin | | aromatic ether;
dihydrochalcones;
polyketide;
resorcinol | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| fangchinoline | | aromatic ether;
bisbenzylisoquinoline alkaloid;
macrocycle | anti-HIV-1 agent;
anti-inflammatory agent;
antineoplastic agent;
antioxidant;
neuroprotective agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| maslinic acid | | dihydroxy monocarboxylic acid;
pentacyclic triterpenoid | anti-inflammatory agent;
antineoplastic agent;
antioxidant;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tetrazolium violet | | organic chloride salt | antineoplastic agent;
apoptosis inducer;
dye | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| irinotecan hydrochloride | | hydrochloride | antineoplastic agent;
apoptosis inducer;
EC 5.99.1.2 (DNA topoisomerase) inhibitor;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 5-(3-methyl-1-triazeno)imidazole-4-carboxamide | | imidazoles;
monocarboxylic acid amide;
triazene derivative | alkylating agent;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cryptolepine | | indole alkaloid;
organic heterotetracyclic compound;
organonitrogen heterocyclic compound | anti-inflammatory agent;
antimalarial;
antineoplastic agent;
cysteine protease inhibitor;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bexarotene | | benzoic acids;
naphthalenes;
retinoid | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 3,4-dihydroxyphenylethanol | | catechols;
primary alcohol | antineoplastic agent;
antioxidant;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| terreic acid | | arene epoxide;
diketone;
monohydroxy-1,4-benzoquinones;
tertiary alpha-hydroxy ketone | antibacterial agent;
antineoplastic agent;
Aspergillus metabolite;
EC 2.3.1.* (acyltransferase transferring other than amino-acyl group) inhibitor;
EC 2.5.1.7 (UDP-N-acetylglucosamine 1-carboxyvinyltransferase) inhibitor;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor;
mycotoxin | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4-methylumbelliferyl glucuronide | | beta-D-glucosiduronic acid;
coumarins;
monosaccharide derivative | antineoplastic agent;
chromogenic compound;
hyaluronan synthesis inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 9-hydroxyellipticine | | organic heterotetracyclic compound;
organonitrogen heterocyclic compound | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| nimustine | | hydrochloride | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| beta-peltatin | | furonaphthodioxole;
gamma-lactone;
lignan;
organic heterotetracyclic compound;
phenols | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| alpha-peltatin | | furonaphthodioxole;
gamma-lactone;
lignan;
organic heterotetracyclic compound;
phenols | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| eupatorin | | dihydroxyflavone;
polyphenol;
trimethoxyflavone | anti-inflammatory agent;
antineoplastic agent;
apoptosis inducer;
Brassica napus metabolite;
calcium channel blocker;
P450 inhibitor;
vasodilator agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 1-methyltryptophan | | non-proteinogenic alpha-amino acid;
tryptophan derivative | antineoplastic agent;
EC 1.13.11.52 (indoleamine 2,3-dioxygenase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| atromentin | | dihydroxy-1,4-benzoquinones;
polyphenol | antibacterial agent;
anticoagulant;
antineoplastic agent;
apoptosis inducer;
biological pigment;
EC 1.3.1.9 [enoyl-[acyl-carrier-protein] reductase (NADH)] inhibitor;
fungal metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| alpha-glutamyltryptophan | | dipeptide | angiogenesis modulating agent;
antineoplastic agent;
immunomodulator;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| fulvestrant | | 17beta-hydroxy steroid;
3-hydroxy steroid;
organofluorine compound;
sulfoxide | antineoplastic agent;
estrogen antagonist;
estrogen receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ici 164384 | | 17beta-hydroxy steroid;
3-hydroxy steroid;
tertiary carboxamide | anti-estrogen;
antineoplastic agent;
estrogen receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| sn 38 | | delta-lactone;
phenols;
pyranoindolizinoquinoline;
tertiary alcohol | antineoplastic agent;
apoptosis inducer;
drug metabolite;
EC 5.99.1.2 (DNA topoisomerase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| hc toxin | | homodetic cyclic peptide;
tetrapeptide | antineoplastic agent;
EC 3.5.1.98 (histone deacetylase) inhibitor;
metabolite;
phytotoxin | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| fingolimod | | aminodiol;
primary amino compound | antineoplastic agent;
CB1 receptor antagonist;
immunosuppressive agent;
prodrug;
sphingosine-1-phosphate receptor agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cafestol | | diterpenoid;
furans;
organic heteropentacyclic compound;
primary alcohol;
tertiary alcohol | angiogenesis inhibitor;
anti-inflammatory agent;
antineoplastic agent;
antioxidant;
apoptosis inducer;
hypoglycemic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tamibarotene | | dicarboxylic acid monoamide;
retinoid;
tetralins | antineoplastic agent;
retinoic acid receptor alpha/beta agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| homoorientin | | flavone C-glycoside;
tetrahydroxyflavone | antineoplastic agent;
radical scavenger | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| kahweol | | diterpenoid;
furans;
organic heteropentacyclic compound;
primary alcohol;
tertiary alcohol | angiogenesis inhibitor;
anti-inflammatory agent;
antineoplastic agent;
antioxidant;
apoptosis inducer;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| selenomethylselenocysteine | | non-proteinogenic alpha-amino acid;
selenocysteines | antineoplastic agent;
human metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tephrosin | | aromatic ether;
cyclic ketone;
organic heteropentacyclic compound;
rotenones | antineoplastic agent;
metabolite;
pesticide | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 5-(tetradecyloxy)-2-furancarboxylic acid | | aromatic ether;
furoic acid | antineoplastic agent;
apoptosis inducer;
EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor;
PPARalpha agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| sc 58125 | | organofluorine compound;
pyrazoles;
sulfone | antineoplastic agent;
cyclooxygenase 2 inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| marimastat | | hydroxamic acid;
secondary carboxamide | antineoplastic agent;
matrix metalloproteinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 1'-acetoxychavicol acetate | | acetate ester;
phenylpropanoid | antineoplastic agent;
NF-kappaB inhibitor;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| clofarabine | | adenosines;
organofluorine compound | antimetabolite;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ginsenoside rh2 | | 12beta-hydroxy steroid;
20-hydroxy steroid;
beta-D-glucoside;
ginsenoside;
tetracyclic triterpenoid | antineoplastic agent;
apoptosis inducer;
bone density conservation agent;
cardioprotective agent;
hepatoprotective agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| trapoxin a | | epoxide;
homodetic cyclic peptide;
ketone | antineoplastic agent;
EC 3.5.1.98 (histone deacetylase) inhibitor;
fungal metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| celastrol | | monocarboxylic acid;
pentacyclic triterpenoid | anti-inflammatory drug;
antineoplastic agent;
antioxidant;
EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor;
Hsp90 inhibitor;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4'-demethylepipodophyllotoxin | | furonaphthodioxole;
organic heterotetracyclic compound;
phenols | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| imatinib mesylate | | methanesulfonate salt | anticoronaviral agent;
antineoplastic agent;
apoptosis inducer;
tyrosine kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| aminolevulinic acid hydrochloride | | hydrochloride | antineoplastic agent;
dermatologic drug;
photosensitizing agent;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gefitinib | | aromatic ether;
monochlorobenzenes;
monofluorobenzenes;
morpholines;
quinazolines;
secondary amino compound;
tertiary amino compound | antineoplastic agent;
epidermal growth factor receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cgp 42112a | | benzyl ester;
oligopeptide;
pyridinecarboxamide | angiotensin receptor agonist;
anti-inflammatory agent;
antineoplastic agent;
neuroprotective agent;
vasodilator agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| vadimezan | | monocarboxylic acid;
xanthones | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| rubimaillin | | benzochromene;
methyl ester;
phenols | acyl-CoA:cholesterol acyltransferase 2 inhibitor;
anti-inflammatory agent;
antineoplastic agent;
apoptosis inducer;
neuroprotective agent;
NF-kappaB inhibitor;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4-carbamoylimidazolium 5-olate | | hydroxyimidazole;
monocarboxylic acid amide | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| nsc 224070 | | 1,4-benzoquinones;
aziridines;
enamine;
primary alcohol;
secondary amino compound | alkylating agent;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| psorospermin | | epoxide;
organic heterotetracyclic compound;
xanthones | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ay 25545 | | acetate ester;
aromatic ether;
C-glycosyl compound;
naphthoisochromene;
olefinic compound;
phenols;
tertiary amine | antimicrobial agent;
antineoplastic agent;
bacterial metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| methotrexate | | dicarboxylic acid;
monocarboxylic acid amide;
pteridines | abortifacient;
antimetabolite;
antineoplastic agent;
antirheumatic drug;
dermatologic drug;
DNA synthesis inhibitor;
EC 1.5.1.3 (dihydrofolate reductase) inhibitor;
immunosuppressive agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 3,7-dihydroxytropolone | | alpha-hydroxy ketone;
cyclic ketone;
enol;
triol | antineoplastic agent;
bacterial metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| delphinidin | | 5-hydroxyanthocyanidin | antineoplastic agent;
biological pigment;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tamsulosin | | 5-(2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide | alpha-adrenergic antagonist;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| saintopin | | tetracenequinones | antineoplastic agent;
EC 5.99.1.2 (DNA topoisomerase) inhibitor;
fungal metabolite;
intercalator | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ilomastat | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| abiraterone | | 3beta-hydroxy-Delta(5)-steroid;
3beta-sterol;
pyridines | antineoplastic agent;
EC 1.14.99.9 (steroid 17alpha-monooxygenase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| yakuchinone-a | | ketone;
monomethoxybenzene;
phenols | antineoplastic agent;
cyclooxygenase 1 inhibitor;
cyclooxygenase 2 inhibitor;
EC 1.14.13.39 (nitric oxide synthase) inhibitor;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pomalidomide | | aromatic amine;
dicarboximide;
isoindoles;
piperidones | angiogenesis inhibitor;
antineoplastic agent;
immunomodulator | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tempol | | aminoxyls;
hydroxypiperidine | anti-inflammatory agent;
antineoplastic agent;
apoptosis inducer;
catalyst;
hepatoprotective agent;
nephroprotective agent;
neuroprotective agent;
radical scavenger | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| selenomethylselenocysteine | | amino acid zwitterion;
L-selenocysteine derivative;
non-proteinogenic L-alpha-amino acid;
Se-methylselenocysteine | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 10-propargyl-10-deazaaminopterin | | N-acyl-L-glutamic acid;
pteridines;
terminal acetylenic compound | antimetabolite;
antineoplastic agent;
EC 1.5.1.3 (dihydrofolate reductase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| docetaxel | | hydrate;
secondary alpha-hydroxy ketone | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| docetaxel anhydrous | | secondary alpha-hydroxy ketone;
tetracyclic diterpenoid | antimalarial;
antineoplastic agent;
photosensitizing agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| lonafarnib | | 4-{2-[4-(3,10-dibromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl)piperidin-1-yl]-2-oxoethyl}piperidine-1-carboxamide | antineoplastic agent;
EC 2.5.1.58 (protein farnesyltransferase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| aclacinomycin | | aminoglycoside;
anthracycline;
deoxy hexoside;
methyl ester;
monosaccharide derivative;
phenols;
polyketide;
tertiary alcohol;
tetracenequinones;
zwitterion | antimicrobial agent;
antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 6-azauridine-5'-monophosphate | | N-glycosyl-1,2,4-triazine;
nucleoside monophosphate analogue | antineoplastic agent;
EC 4.1.1.23 (orotidine-5'-phosphate decarboxylase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ptk 787 | | succinate salt | angiogenesis inhibitor;
antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
vascular endothelial growth factor receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| vatalanib | | monochlorobenzenes;
phthalazines;
pyridines;
secondary amino compound | angiogenesis inhibitor;
antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
vascular endothelial growth factor receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cyc 682 | | nitrile;
nucleoside analogue;
secondary carboxamide | antimetabolite;
antineoplastic agent;
DNA synthesis inhibitor;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| canertinib | | monochlorobenzenes;
morpholines;
organofluorine compound;
quinazolines | antineoplastic agent;
tyrosine kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| methyl 5-aminolevulinate hydrochloride | | hydrochloride | antineoplastic agent;
dermatologic drug;
photosensitizing agent;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| methyl 5-aminolevulinate | | delta-amino acid ester | antineoplastic agent;
dermatologic drug;
photosensitizing agent;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tipifarnib | | imidazoles;
monochlorobenzenes;
primary amino compound;
quinolone | antineoplastic agent;
apoptosis inducer;
EC 2.5.1.58 (protein farnesyltransferase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| aklavinone | | anthracycline;
methyl ester;
tertiary alcohol;
tetracenequinones | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| actinodaphine | | aporphine alkaloid;
aromatic ether;
organic heteropentacyclic compound;
phenols;
secondary amino compound | antibacterial agent;
antifungal agent;
antineoplastic agent;
apoptosis inducer;
plant metabolite;
platelet aggregation inhibitor;
topoisomerase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| i-677 | | L-serine derivative;
non-proteinogenic L-alpha-amino acid | antimetabolite;
antimicrobial agent;
antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| anonaine | | aporphine alkaloid;
organic heteropentacyclic compound;
oxacycle | antineoplastic agent;
antiplasmodial drug;
trypanocidal drug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4'-demethyldesoxypodophyllotoxin | | furonaphthodioxole;
gamma-lactone;
lignan;
methoxybenzenes;
phenols | antineoplastic agent;
antioxidant;
immunosuppressive agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| salvigenin | | monohydroxyflavone;
trimethoxyflavone | antilipemic drug;
antineoplastic agent;
apoptosis inhibitor;
autophagy inducer;
hypoglycemic agent;
immunomodulator;
neuroprotective agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ampelopsin | | dihydromyricetin;
secondary alpha-hydroxy ketone | antineoplastic agent;
antioxidant;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| methylselenic acid | | one-carbon compound;
organoselenium compound | antineoplastic agent;
EC 3.5.1.98 (histone deacetylase) inhibitor;
human xenobiotic metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| acetyl aleuritolic acid | | acetate ester;
monocarboxylic acid;
pentacyclic triterpenoid | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| withanolide d | | 20-hydroxy steroid;
4-hydroxy steroid;
delta-lactone;
enone;
epoxy steroid;
ergostanoid;
secondary alcohol;
tertiary alcohol;
withanolide | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| myricanone | | aromatic ether;
cyclic ketone;
diarylheptanoid;
methoxybenzenes;
phenols | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cirsilineol | | dihydroxyflavone;
trimethoxyflavone | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pannarin | | aldehyde;
aromatic ether;
depsidones;
organic heterotricyclic compound;
organochlorine compound;
phenols | antimicrobial agent;
antineoplastic agent;
apoptosis inducer;
lichen metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 6-methylthiohexyl isothiocyanate | | isothiocyanate;
methyl sulfide | antineoplastic agent;
Arabidopsis thaliana metabolite;
EC 4.1.1.17 (ornithine decarboxylase) inhibitor;
neuroprotective agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pectolinarin | | dimethoxyflavone;
disaccharide derivative;
glycosyloxyflavone;
monohydroxyflavanone;
rutinoside | anti-inflammatory agent;
antineoplastic agent;
antioxidant;
apoptosis inducer;
EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 5-o-methylembelin | | enol ether;
monohydroxy-1,4-benzoquinones | antileishmanial agent;
antineoplastic agent;
hepatitis C protease inhibitor;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| asperphenamate | | benzamides;
carboxylic ester;
L-phenylalanine derivative | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| erlotinib | | aromatic ether;
quinazolines;
secondary amino compound;
terminal acetylenic compound | antineoplastic agent;
epidermal growth factor receptor antagonist;
protein kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| erlotinib hydrochloride | | hydrochloride;
terminal acetylenic compound | antineoplastic agent;
protein kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| corynoline | | benzophenanthridine alkaloid;
cyclic acetal;
isoquinolines;
organic heterohexacyclic compound;
secondary alcohol | antineoplastic agent;
EC 3.1.1.7 (acetylcholinesterase) inhibitor;
hepatoprotective agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| helioxanthin | | benzodioxoles;
furonaphthodioxole;
lignan | anti-HBV agent;
antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| top 53 | | furonaphthodioxole;
gamma-lactone;
organic heterotetracyclic compound;
phenols;
tertiary amino compound | antineoplastic agent;
EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 5-heptadecylresorcinol | | 5-alkylresorcinol | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| scutellarin | | glucosiduronic acid;
glycosyloxyflavone;
monosaccharide derivative;
trihydroxyflavone | antineoplastic agent;
proteasome inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ergolide | | acetate ester;
cyclic ketone;
gamma-lactone;
organic heterotricyclic compound;
sesquiterpene lactone | anti-inflammatory agent;
antineoplastic agent;
metabolite;
NF-kappaB inhibitor;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2,5-dihydroxybenzyl alcohol | | aromatic primary alcohol;
phenols | antineoplastic agent;
antioxidant;
apoptosis inhibitor;
fungal metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| lanperisone | | 2-methyl-3-(pyrrolidin-1-yl)-1-[4-(trifluoromethyl)phenyl]propan-1-one | antineoplastic agent;
calcium channel blocker;
ferroptosis inducer;
muscle relaxant;
voltage-gated sodium channel blocker | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| (-)-gallocatechin gallate | | catechin;
gallate ester;
polyphenol | antineoplastic agent;
EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor;
human xenobiotic metabolite;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| orantinib | | monocarboxylic acid;
oxindoles;
pyrroles | antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
vascular endothelial growth factor receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| lapatinib | | furans;
organochlorine compound;
organofluorine compound;
quinazolines | antineoplastic agent;
tyrosine kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| firocoxib | | butenolide;
cyclopropanes;
enol ether;
sulfone | antineoplastic agent;
cyclooxygenase 2 inhibitor;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2-(4-morpholinoanilino)-6-cyclohexylaminopurine | | morpholines;
purines;
secondary amino compound;
tertiary amino compound | adenosine A3 receptor antagonist;
antineoplastic agent;
Aurora kinase inhibitor;
cell dedifferentiation agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| sorafenib | | (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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| lenalidomide | | aromatic amine;
dicarboximide;
isoindoles;
piperidones | angiogenesis inhibitor;
antineoplastic agent;
immunomodulator | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| lasofoxifene | | aromatic ether;
N-alkylpyrrolidine;
naphthols;
tetralins | antineoplastic agent;
bone density conservation agent;
cardioprotective agent;
estrogen receptor agonist;
estrogen receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| l 778,123 | | hydrochloride | antineoplastic agent;
EC 2.5.1.58 (protein farnesyltransferase) inhibitor;
EC 2.5.1.59 (protein geranylgeranyltransferase type I) inhibitor;
radiosensitizing agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| l 778,123 | | imidazoles;
monochlorobenzenes;
nitrile;
piperazinone;
tertiary amino compound | antineoplastic agent;
EC 2.5.1.58 (protein farnesyltransferase) inhibitor;
EC 2.5.1.59 (protein geranylgeranyltransferase type I) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| n-(3-chloro-7-indolyl)-1,4-benzenedisulphonamide | | chloroindole;
organochlorine compound;
sulfonamide | antineoplastic agent;
EC 4.2.1.1 (carbonic anhydrase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| diflomotecan | | epsilon-lactone;
organic heteropentacyclic compound;
organofluorine compound;
organonitrogen heterocyclic compound;
tertiary alcohol | antineoplastic agent;
EC 5.99.1.2 (DNA topoisomerase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| demecolcine | | alkaloid;
secondary amino compound | antineoplastic agent;
microtubule-destabilising agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dromostanolone propionate | | 3-oxo-5alpha-steroid;
steroid ester | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| vincaleukoblastine | | acetate ester;
indole alkaloid fundamental parent;
methyl ester;
organic heteropentacyclic compound;
organic heterotetracyclic compound;
tertiary alcohol;
tertiary amino compound;
vinca alkaloid | antineoplastic agent;
immunosuppressive agent;
microtubule-destabilising agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| vincristine sulfate | | organic sulfate salt | antineoplastic agent;
geroprotector | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| anisomycin | | monohydroxypyrrolidine;
organonitrogen heterocyclic antibiotic | anticoronaviral agent;
antimicrobial agent;
antineoplastic agent;
antiparasitic agent;
bacterial metabolite;
DNA synthesis inhibitor;
protein synthesis inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| estramustine | | 17beta-hydroxy steroid;
carbamate ester;
organochlorine compound | alkylating agent;
antineoplastic agent;
radiation protective agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| withaferin a | | 27-hydroxy steroid;
4-hydroxy steroid;
delta-lactone;
enone;
epoxy steroid;
ergostanoid;
primary alcohol;
secondary alcohol;
withanolide | antineoplastic agent;
apoptosis inducer | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| noscapine | | aromatic ether;
benzylisoquinoline alkaloid;
cyclic acetal;
isobenzofuranone;
organic heterobicyclic compound;
organic heterotricyclic compound;
tertiary amino compound | antineoplastic agent;
antitussive;
apoptosis inducer;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| homoharringtonine | | alkaloid ester;
enol ether;
organic heteropentacyclic compound;
tertiary alcohol | anticoronaviral agent;
antineoplastic agent;
apoptosis inducer;
protein synthesis inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| acivicin | | isoxazoles;
non-proteinogenic L-alpha-amino acid;
organochlorine compound | antileishmanial agent;
antimetabolite;
antimicrobial agent;
antineoplastic agent;
EC 2.3.2.2 (gamma-glutamyltransferase) inhibitor;
glutamine antagonist;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| elesclomol | | carbohydrazide;
thiocarbonyl compound | antineoplastic agent;
apoptosis inducer | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| wortmannin | | acetate ester;
cyclic ketone;
delta-lactone;
organic heteropentacyclic compound | anticoronaviral agent;
antineoplastic agent;
autophagy inhibitor;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor;
geroprotector;
Penicillium metabolite;
radiosensitizing agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| rocaglamide | | monocarboxylic acid amide;
monomethoxybenzene;
organic heterotricyclic compound | antileishmanial agent;
antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| anthricin | | furonaphthodioxole;
gamma-lactone;
lignan;
methoxybenzenes | antineoplastic agent;
apoptosis inducer;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| acronine | | acridone derivatives;
alkaloid | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| taiwanin c | | benzodioxoles;
furonaphthodioxole;
lignan | antineoplastic agent;
plant metabolite;
platelet aggregation inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| o-(chloroacetylcarbamoyl)fumagillol | | carbamate ester;
organochlorine compound;
semisynthetic derivative;
sesquiterpenoid;
spiro-epoxide | angiogenesis inhibitor;
antineoplastic agent;
EC 1.5.1.3 (dihydrofolate reductase) inhibitor;
methionine aminopeptidase 2 inhibitor;
retinoic acid receptor alpha antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bortezomib | | amino acid amide;
L-phenylalanine derivative;
pyrazines | antineoplastic agent;
antiprotozoal drug;
protease inhibitor;
proteasome inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gant 61 | | aminal;
dialkylarylamine;
pyridines;
substituted aniline;
tertiary amino compound | antineoplastic agent;
apoptosis inducer;
glioma-associated oncogene inhibitor;
Hedgehog signaling pathway inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| carnosine | | amino acid zwitterion;
dipeptide | anticonvulsant;
antineoplastic agent;
antioxidant;
Daphnia magna metabolite;
geroprotector;
human metabolite;
mouse metabolite;
neuroprotective agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| puromycin | | puromycins | antiinfective agent;
antimicrobial agent;
antineoplastic agent;
EC 3.4.11.14 (cytosol alanyl aminopeptidase) inhibitor;
EC 3.4.14.2 (dipeptidyl-peptidase II) inhibitor;
nucleoside antibiotic;
protein synthesis inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pentostatin | | coformycins | antimetabolite;
antineoplastic agent;
Aspergillus metabolite;
bacterial metabolite;
EC 3.5.4.4 (adenosine deaminase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| canaline | | amino acid zwitterion;
non-proteinogenic L-alpha-amino acid | antimetabolite;
antineoplastic agent;
phytogenic insecticide;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| hippeastrine | | delta-lactone;
indole alkaloid;
organic heteropentacyclic compound;
secondary alcohol | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| peonidin | | 5-hydroxyanthocyanidin | antineoplastic agent;
antioxidant;
apoptosis inducer;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| glaucarubinone | | carboxylic ester;
organic heteropentacyclic compound;
quassinoid;
secondary alpha-hydroxy ketone;
tertiary alpha-hydroxy ketone;
tetrol | antimalarial;
antineoplastic agent;
geroprotector;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| helveticoside | | 14beta-hydroxy steroid;
5beta-hydroxy steroid;
cardenolide glycoside;
digitoxoside;
monosaccharide derivative;
steroid aldehyde;
steroid lactone | antineoplastic agent;
apoptosis inducer;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ginsenoside re | | 12beta-hydroxy steroid;
3beta-hydroxy-4,4-dimethylsteroid;
3beta-hydroxy steroid;
beta-D-glucoside;
disaccharide derivative;
ginsenoside;
tetracyclic triterpenoid | anti-inflammatory agent;
antineoplastic agent;
antioxidant;
nephroprotective agent;
neuroprotective agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ginsenoside rf | | 12beta-hydroxy steroid;
20-hydroxy steroid;
3beta-hydroxy-4,4-dimethylsteroid;
3beta-hydroxy steroid;
beta-D-glucoside;
disaccharide derivative;
ginsenoside;
tetracyclic triterpenoid | antineoplastic agent;
apoptosis inducer;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ferruginol | | abietane diterpenoid;
carbotricyclic compound;
meroterpenoid;
phenols | antibacterial agent;
antineoplastic agent;
plant metabolite;
protective agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| stevioside | | beta-D-glucoside;
bridged compound;
diterpene glycoside;
ent-kaurane diterpenoid;
tetracyclic diterpenoid | anti-inflammatory agent;
antineoplastic agent;
antioxidant;
hypoglycemic agent;
plant metabolite;
sweetening agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| decursinol | | cyclic ether;
delta-lactone;
organic heterotricyclic compound;
secondary alcohol | analgesic;
antineoplastic agent;
EC 3.1.1.7 (acetylcholinesterase) inhibitor;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| naringin | | (2S)-flavan-4-one;
4'-hydroxyflavanones;
dihydroxyflavanone;
disaccharide derivative;
neohesperidoside | anti-inflammatory agent;
antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| eugeniin | | beta-D-glucoside;
ellagitannin;
gallate ester;
lactone | anti-HSV-1 agent;
antifungal agent;
antineoplastic agent;
EC 3.2.1.20 (alpha-glucosidase) inhibitor;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| knipholone | | aromatic ketone;
dihydroxyanthraquinone;
methoxybenzenes;
methyl ketone;
polyphenol;
resorcinols | antineoplastic agent;
antioxidant;
antiplasmodial drug;
leukotriene antagonist;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gingerol | | beta-hydroxy ketone;
guaiacols | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| mucronulatol | | hydroxyisoflavans;
methoxyisoflavan | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| syringaresinol | | syringaresinol | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| enkephalin, methionine | | pentapeptide;
peptide zwitterion | analgesic;
antineoplastic agent;
delta-opioid receptor agonist;
human metabolite;
mu-opioid receptor agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| devazepide | | 1,4-benzodiazepinone;
indolecarboxamide | antineoplastic agent;
apoptosis inducer;
cholecystokinin antagonist;
gastrointestinal drug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| sodium arsenite | | arsenic molecular entity;
inorganic sodium salt | antibacterial agent;
antifungal agent;
antineoplastic agent;
carcinogenic agent;
herbicide;
insecticide;
rodenticide | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| kerriamycin b | | angucycline antibiotic | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| carubicin | | aminoglycoside antibiotic;
anthracycline antibiotic;
p-quinones;
tertiary alpha-hydroxy ketone;
tetracenequinones | antineoplastic agent;
apoptosis inducer | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tretinoin | | retinoic acid;
vitamin A | anti-inflammatory agent;
antineoplastic agent;
antioxidant;
AP-1 antagonist;
human metabolite;
keratolytic drug;
retinoic acid receptor agonist;
retinoid X receptor agonist;
signalling molecule | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| docosahexaenoate | | docosahexaenoic acid;
omega-3 fatty acid | algal metabolite;
antineoplastic agent;
Daphnia tenebrosa metabolite;
human metabolite;
mouse metabolite;
nutraceutical | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| eicosapentaenoic acid | | icosapentaenoic acid;
omega-3 fatty acid | anticholesteremic drug;
antidepressant;
antineoplastic agent;
Daphnia galeata metabolite;
fungal metabolite;
micronutrient;
mouse metabolite;
nutraceutical | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| mycophenolic acid | | 2-benzofurans;
gamma-lactone;
monocarboxylic acid;
phenols | anticoronaviral agent;
antimicrobial agent;
antineoplastic agent;
EC 1.1.1.205 (IMP dehydrogenase) inhibitor;
environmental contaminant;
immunosuppressive agent;
mycotoxin;
Penicillium metabolite;
xenobiotic | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| formycin | | formycin | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| neocarzinostatin chromophore | | cyclopentacyclononaoxirene;
D-galactosaminide;
dioxolane;
monosaccharide derivative;
naphthoate ester | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| epothilone b | | epothilone;
epoxide | antineoplastic agent;
apoptosis inducer;
microtubule-stabilising agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| adenosine-5'-(n-ethylcarboxamide) | | adenosines;
monocarboxylic acid amide | adenosine A1 receptor agonist;
adenosine A2A receptor agonist;
antineoplastic agent;
EC 3.1.4.* (phosphoric diester hydrolase) inhibitor;
vasodilator agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| n(1)-guanyl-1,7-diaminoheptane | | guanidines;
primary amino compound | antineoplastic agent;
EC 2.5.1.46 (deoxyhypusine synthase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| diethylstilbestrol | | olefinic compound;
polyphenol | antifungal agent;
antineoplastic agent;
autophagy inducer;
calcium channel blocker;
carcinogenic agent;
EC 1.1.1.146 (11beta-hydroxysteroid dehydrogenase) inhibitor;
EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor;
endocrine disruptor;
xenoestrogen | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bms 214662 | | benzenes;
benzodiazepine;
imidazoles;
nitrile;
sulfonamide;
thiophenes | antineoplastic agent;
apoptosis inducer;
EC 2.5.1.58 (protein farnesyltransferase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| epothilone a | | epothilone;
epoxide | antineoplastic agent;
metabolite;
microtubule-stabilising agent;
tubulin modulator | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 8-(2-chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-pent-4-yn-1-yl-9H-purin-6-amine | | 6-aminopurines;
acetylenic compound;
methoxybenzenes;
monochlorobenzenes;
organofluorine compound | antineoplastic agent;
Hsp90 inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| alitretinoin | | retinoic acid | antineoplastic agent;
keratolytic drug;
metabolite;
retinoid X receptor agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| afimoxifene | | phenols;
tertiary amino compound | antineoplastic agent;
estrogen receptor antagonist;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| aclarubicin | | aminoglycoside;
anthracycline;
methyl ester;
phenols;
polyketide;
tetracenequinones;
trisaccharide derivative;
zwitterion | antimicrobial agent;
antineoplastic agent;
apoptosis inducer;
bacterial metabolite;
EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| teniposide | | aromatic ether;
beta-D-glucoside;
cyclic acetal;
furonaphthodioxole;
gamma-lactone;
monosaccharide derivative;
phenols;
thiophenes | antineoplastic agent;
EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| steviol | | bridged compound;
ent-kaurane diterpenoid;
monocarboxylic acid;
tertiary allylic alcohol;
tetracyclic diterpenoid | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tiazofurin | | 1,3-thiazoles;
C-glycosyl compound;
monocarboxylic acid amide | antineoplastic agent;
EC 1.1.1.205 (IMP dehydrogenase) inhibitor;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| aphidicolin | | tetracyclic diterpenoid | antimicrobial agent;
antimitotic;
antineoplastic agent;
antiviral drug;
apoptosis inducer;
Aspergillus metabolite;
DNA synthesis inhibitor;
EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor;
fungal metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| azaserine | | carboxylic ester;
diazo compound;
L-serine derivative;
non-proteinogenic L-alpha-amino acid | antifungal agent;
antimetabolite;
antimicrobial agent;
antineoplastic agent;
glutamine antagonist;
immunosuppressive agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| melphalan | | L-phenylalanine derivative;
nitrogen mustard;
non-proteinogenic L-alpha-amino acid;
organochlorine compound | alkylating agent;
antineoplastic agent;
carcinogenic agent;
drug allergen;
immunosuppressive agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| prinomastat | | aromatic ether;
hydroxamic acid;
pyridines;
sulfonamide;
thiomorpholines | antineoplastic agent;
EC 3.4.24.35 (gelatinase B) inhibitor;
matrix metalloproteinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| rubitecan | | C-nitro compound;
delta-lactone;
pyranoindolizinoquinoline;
semisynthetic derivative;
tertiary alcohol | antineoplastic agent;
EC 5.99.1.2 (DNA topoisomerase) inhibitor;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| arsenic trioxide | | arsenic oxide | antineoplastic agent;
insecticide | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| rhapontin | | rhaponticin | angiogenesis inhibitor;
anti-allergic agent;
anti-inflammatory agent;
antilipemic drug;
antineoplastic agent;
apoptosis inducer;
EC 2.3.1.85 (fatty acid synthase) inhibitor;
hypoglycemic agent;
neuroprotective agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| isoliquiritigenin | | chalcones | antineoplastic agent;
biological pigment;
EC 1.14.18.1 (tyrosinase) inhibitor;
GABA modulator;
geroprotector;
metabolite;
NMDA receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| vedelianin | | cyclic ether;
organic heterotricyclic compound;
resorcinols;
stilbenoid | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| s 1033 | | (trifluoromethyl)benzenes;
imidazoles;
pyridines;
pyrimidines;
secondary amino compound;
secondary carboxamide | anticoronaviral agent;
antineoplastic agent;
tyrosine kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| amygdalin | | amygdalin | antineoplastic agent;
apoptosis inducer;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| trilostane | | 17beta-hydroxy steroid;
3-hydroxy steroid;
androstanoid;
epoxy steroid;
nitrile | abortifacient;
antineoplastic agent;
EC 1.1.1.210 [3beta(or 20alpha)-hydroxysteroid dehydrogenase] inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| leuprolide acetate | | acetate salt | antineoplastic agent;
gonadotropin releasing hormone agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| leuprolide | | oligopeptide | anti-estrogen;
antineoplastic agent;
gonadotropin releasing hormone agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| mercaptopurine | | aryl thiol;
purines;
thiocarbonyl compound | anticoronaviral agent;
antimetabolite;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 3,3',4,5'-tetrahydroxystilbene | | catechols;
polyphenol;
resorcinols;
stilbenol | antineoplastic agent;
apoptosis inducer;
geroprotector;
hypoglycemic agent;
plant metabolite;
protein kinase inhibitor;
tyrosine kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| iFSP1 | | aromatic amine;
nitrile;
primary amino compound;
pyridobenzimidazole;
toluenes | antineoplastic agent;
ferroptosis inducer;
ferroptosis suppressor protein 1 inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4-iodo-6-phenylpyrimidine | | biaryl;
organoiodine compound;
pyrimidines | antineoplastic agent;
apoptosis inducer;
macrophage migration inhibitory factor inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| oncrasin-1 | | arenecarbaldehyde;
indoles;
monochlorobenzenes | antineoplastic agent;
apoptosis inducer | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| curcumin | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cct018159 | | benzodioxine;
pyrazoles;
resorcinols | antineoplastic agent;
apoptosis inducer;
Hsp90 inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| sulindac | | monocarboxylic acid;
organofluorine compound;
sulfoxide | analgesic;
antineoplastic agent;
antipyretic;
apoptosis inducer;
EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug;
prodrug;
tocolytic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| aurapten | | coumarins;
monoterpenoid | antihypertensive agent;
antineoplastic agent;
antioxidant;
apoptosis inducer;
dopaminergic agent;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor;
gamma-secretase modulator;
gastrointestinal drug;
hepatoprotective agent;
matrix metalloproteinase inhibitor;
neuroprotective agent;
plant metabolite;
PPARalpha agonist;
vulnerary | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| xl147 | | aromatic amine;
benzothiadiazole;
quinoxaline derivative;
sulfonamide | antineoplastic agent;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| mcb-613 | | cyclic ketone;
enone;
pyridines | antineoplastic agent;
steroid receptor coactivator stimulator | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| thioguanine anhydrous | | 2-aminopurines | anticoronaviral agent;
antimetabolite;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tamoxifen | | stilbenoid;
tertiary amino compound | angiogenesis inhibitor;
antineoplastic agent;
bone density conservation agent;
EC 1.2.3.1 (aldehyde oxidase) inhibitor;
EC 2.7.11.13 (protein kinase C) inhibitor;
estrogen antagonist;
estrogen receptor antagonist;
estrogen receptor modulator | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| stattic | | 1-benzothiophenes;
C-nitro compound;
sulfone | antineoplastic agent;
radiosensitizing agent;
STAT3 inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| krn 7000 | | glycophytoceramide;
N-acyl-beta-D-galactosylphytosphingosine | allergen;
antigen;
antineoplastic agent;
epitope;
immunological adjuvant | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 10058-F4 | | olefinic compound;
thiazolidinone | antineoplastic agent;
apoptosis inducer | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| monastrol | | enoate ester;
ethyl ester;
phenols;
racemate;
thioureas | antileishmanial agent;
antimitotic;
antineoplastic agent;
EC 3.5.1.5 (urease) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| toremifene | | aromatic ether;
organochlorine compound;
tertiary amine | antineoplastic agent;
bone density conservation agent;
estrogen antagonist;
estrogen receptor modulator | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| u 0126 | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| beauvericin | | cyclodepsipeptide | antibiotic insecticide;
antifungal agent;
antineoplastic agent;
apoptosis inhibitor;
fungal metabolite;
ionophore;
mycotoxin;
P450 inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| nelarabine | | beta-D-arabinoside;
monosaccharide derivative;
purine nucleoside | antineoplastic agent;
DNA synthesis inhibitor;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bms 387032 | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| manool | | labdane diterpenoid;
tertiary alcohol | antibacterial agent;
antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| amrubicin | | anthracycline antibiotic;
methyl ketone;
primary amino compound;
quinone;
tetracenes | antineoplastic agent;
prodrug;
topoisomerase II inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ospemifene | | aromatic ether;
organochlorine compound;
primary alcohol | anti-inflammatory agent;
antineoplastic agent;
estrogen receptor modulator | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tandutinib | | aromatic ether;
N-arylpiperazine;
N-carbamoylpiperazine;
phenylureas;
piperidines;
quinazolines;
tertiary amino compound | antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dasatinib | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bigelovin | | acetate ester;
cyclic ketone;
gamma-lactone;
organic heterotricyclic compound;
sesquiterpene lactone | antineoplastic agent;
apoptosis inducer;
immunomodulator;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| zd 6474 | | aromatic ether;
organobromine compound;
organofluorine compound;
piperidines;
quinazolines;
secondary amine | antineoplastic agent;
tyrosine kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| l 663536 | | aryl sulfide;
indoles;
monocarboxylic acid;
monochlorobenzenes | antineoplastic agent;
EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor;
leukotriene antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4-benzyl-2-methyl-1,2,4-thiadiazolidine-3,5-dione | | benzenes;
thiadiazolidine | anti-inflammatory agent;
antineoplastic agent;
apoptosis inducer;
EC 2.7.11.26 (tau-protein kinase) inhibitor;
neuroprotective agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| sc 560 | | aromatic ether;
monochlorobenzenes;
organofluorine compound;
pyrazoles | angiogenesis modulating agent;
antineoplastic agent;
apoptosis inducer;
cyclooxygenase 1 inhibitor;
non-steroidal anti-inflammatory drug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| alsterpaullone | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ginkgetin | | biflavonoid;
hydroxyflavone;
methoxyflavone;
ring assembly | anti-HSV-1 agent;
antineoplastic agent;
cyclooxygenase 2 inhibitor;
EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| eupatilin | | dihydroxyflavone;
trimethoxyflavone | anti-inflammatory agent;
anti-ulcer drug;
antineoplastic agent;
EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| quercetin | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| biochanin a | | 4'-methoxyisoflavones;
7-hydroxyisoflavones | antineoplastic agent;
EC 3.5.1.99 (fatty acid amide hydrolase) inhibitor;
phytoestrogen;
plant metabolite;
tyrosine kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| vitexin | | C-glycosyl compound;
trihydroxyflavone | antineoplastic agent;
EC 3.2.1.20 (alpha-glucosidase) inhibitor;
plant metabolite;
platelet aggregation inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| apigenin | | trihydroxyflavone | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| luteolin | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| calcitriol | | D3 vitamins;
hydroxycalciol;
triol | antineoplastic agent;
antipsoriatic;
bone density conservation agent;
calcium channel agonist;
calcium channel modulator;
hormone;
human metabolite;
immunomodulator;
metabolite;
mouse metabolite;
nutraceutical | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| herbacetin | | 7-hydroxyflavonol;
pentahydroxyflavone | angiogenesis inhibitor;
anti-inflammatory agent;
antilipemic drug;
antineoplastic agent;
apoptosis inducer;
EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor;
EC 4.1.1.17 (ornithine decarboxylase) inhibitor;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| hymecromone | | hydroxycoumarin | antineoplastic agent;
hyaluronic acid synthesis inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| chrysoeriol | | monomethoxyflavone;
trihydroxyflavone | antineoplastic agent;
antioxidant;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dexmedetomidine | | trihydroxyflavone;
trimethoxyflavone | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| quercetin 3-o-glucopyranoside | | beta-D-glucoside;
monosaccharide derivative;
quercetin O-glucoside;
tetrahydroxyflavone | antineoplastic agent;
antioxidant;
antipruritic drug;
bone density conservation agent;
geroprotector;
histamine antagonist;
osteogenesis regulator;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| genistein | | 7-hydroxyisoflavones | antineoplastic agent;
EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor;
geroprotector;
human urinary metabolite;
phytoestrogen;
plant metabolite;
tyrosine kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pyrvinium | | quinolinium ion | anthelminthic drug;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cyclobenzaprine | | 9,11,13-octadecatrienoic acid | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| butein | | chalcones;
polyphenol | antineoplastic agent;
antioxidant;
EC 1.1.1.21 (aldehyde reductase) inhibitor;
geroprotector;
hypoglycemic agent;
plant metabolite;
radiosensitizing agent;
tyrosine kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cucurbitacin i | | cucurbitacin;
tertiary alpha-hydroxy ketone | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| costunolide | | germacranolide;
heterobicyclic compound | anthelminthic drug;
antiinfective agent;
antineoplastic agent;
antiparasitic agent;
antiviral drug;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| eupatolide | | gamma-lactone;
germacranolide;
homoallylic alcohol;
secondary alcohol | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| oleuropein | | beta-D-glucoside;
catechols;
diester;
methyl ester;
pyrans;
secoiridoid glycoside | anti-inflammatory agent;
antihypertensive agent;
antineoplastic agent;
antioxidant;
apoptosis inducer;
NF-kappaB inhibitor;
nutraceutical;
plant metabolite;
radical scavenger | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| baicalein | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| chrysin | | 7-hydroxyflavonol;
dihydroxyflavone | anti-inflammatory agent;
antineoplastic agent;
antioxidant;
EC 2.7.11.18 (myosin-light-chain kinase) inhibitor;
hepatoprotective agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| diosmetin | | 3'-hydroxyflavonoid;
monomethoxyflavone;
trihydroxyflavone | angiogenesis inhibitor;
anti-inflammatory agent;
antineoplastic agent;
antioxidant;
apoptosis inducer;
bone density conservation agent;
cardioprotective agent;
plant metabolite;
tropomyosin-related kinase B receptor agonist;
vasodilator agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| hinokiflavone | | aromatic ether;
biflavonoid;
hydroxyflavone | antineoplastic agent;
metabolite;
neuroprotective agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| hispidulin | | monomethoxyflavone;
trihydroxyflavone | anti-inflammatory agent;
anticonvulsant;
antineoplastic agent;
antioxidant;
apoptosis inducer;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gartanin | | polyphenol;
xanthones | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| mangostin | | aromatic ether;
phenols;
xanthones | antimicrobial agent;
antineoplastic agent;
antioxidant;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| norathyriol | | polyphenol;
xanthones | antineoplastic agent;
EC 2.7.11.13 (protein kinase C) inhibitor;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| morin | | 7-hydroxyflavonol;
pentahydroxyflavone | angiogenesis modulating agent;
anti-inflammatory agent;
antibacterial agent;
antihypertensive agent;
antineoplastic agent;
antioxidant;
EC 5.99.1.2 (DNA topoisomerase) inhibitor;
hepatoprotective agent;
metabolite;
neuroprotective agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| morusin | | extended flavonoid;
trihydroxyflavone | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| myricetin | | 7-hydroxyflavonol;
hexahydroxyflavone | antineoplastic agent;
antioxidant;
cyclooxygenase 1 inhibitor;
food component;
geroprotector;
hypoglycemic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| robustaflavone | | biflavonoid;
hydroxyflavone;
ring assembly | anti-HBV agent;
antineoplastic agent;
antioxidant;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tricetin | | pentahydroxyflavone | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| wogonin | | dihydroxyflavone;
monomethoxyflavone | angiogenesis inhibitor;
antineoplastic agent;
cyclooxygenase 2 inhibitor;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| daidzein | | 7-hydroxyisoflavones | antineoplastic agent;
EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor;
EC 3.2.1.20 (alpha-glucosidase) inhibitor;
phytoestrogen;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| astringin | | beta-D-glucoside;
monosaccharide derivative;
polyphenol;
stilbenoid | antineoplastic agent;
antioxidant;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pterostilbene | | diether;
methoxybenzenes;
stilbenol | anti-inflammatory agent;
antineoplastic agent;
antioxidant;
apoptosis inducer;
hypoglycemic agent;
neuroprotective agent;
neurotransmitter;
plant metabolite;
radical scavenger | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| irilone | | hydroxyisoflavone;
organic heterotricyclic compound;
oxacycle | antineoplastic agent;
immunomodulator;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| wedelolactone | | aromatic ether;
coumestans;
delta-lactone;
polyphenol | antineoplastic agent;
apoptosis inducer;
EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor;
hepatoprotective agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| maytansine | | alpha-amino acid ester;
carbamate ester;
epoxide;
maytansinoid;
organic heterotetracyclic compound;
organochlorine compound | antimicrobial agent;
antimitotic;
antineoplastic agent;
plant metabolite;
tubulin modulator | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| rottlerin | | aromatic ketone;
benzenetriol;
chromenol;
enone;
methyl ketone | anti-allergic agent;
antihypertensive agent;
antineoplastic agent;
apoptosis inducer;
K-ATP channel agonist;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tectochrysin | | monohydroxyflavone;
monomethoxyflavone | antidiarrhoeal drug;
antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| plaunotol | | diterpenoid;
primary alcohol | anti-ulcer drug;
antibacterial agent;
antineoplastic agent;
apoptosis inducer;
nephroprotective agent;
plant metabolite;
vulnerary | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tranilast | | amidobenzoic acid;
cinnamamides;
dimethoxybenzene;
secondary carboxamide | anti-allergic agent;
anti-asthmatic drug;
antineoplastic agent;
aryl hydrocarbon receptor agonist;
calcium channel blocker;
hepatoprotective agent;
nephroprotective agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tocotrienol, beta | | tocotrienol;
vitamin E | antineoplastic agent;
apoptosis inducer;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gamma-tocotrienol | | tocotrienol;
vitamin E | antineoplastic agent;
antioxidant;
apoptosis inducer;
hepatoprotective agent;
plant metabolite;
radiation protective agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tocotrienol, delta | | tocotrienol;
vitamin E | anti-inflammatory agent;
antineoplastic agent;
apoptosis inducer;
bone density conservation agent;
NF-kappaB inhibitor;
plant metabolite;
radiation protective agent;
Saccharomyces cerevisiae metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4'-hydroxychalcone | | chalcones;
phenols | anti-inflammatory agent;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| isotretinoin | | retinoic acid | antineoplastic agent;
keratolytic drug;
teratogenic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 9,11-linoleic acid | | octadeca-9,11-dienoic acid | anti-inflammatory agent;
antiatherogenic agent;
antineoplastic agent;
apoptosis inducer;
bacterial xenobiotic metabolite;
human metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| sirolimus | | antibiotic antifungal drug;
cyclic acetal;
cyclic ketone;
ether;
macrolide lactam;
organic heterotricyclic compound;
secondary alcohol | antibacterial drug;
anticoronaviral agent;
antineoplastic agent;
bacterial metabolite;
geroprotector;
immunosuppressive agent;
mTOR inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 3',4',7-trihydroxyisoflavone | | 7-hydroxyisoflavones | antineoplastic agent;
EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| alvocidib | | dihydroxyflavone;
hydroxypiperidine;
monochlorobenzenes;
tertiary amino compound | antineoplastic agent;
antirheumatic drug;
apoptosis inducer;
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| fenretinide | | monocarboxylic acid amide;
retinoid | antineoplastic agent;
antioxidant | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4-oxoretinol | | cyclic ketone;
enone;
primary allylic alcohol;
retinoid | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4-(2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propenyl)benzoic acid | | benzoic acids;
naphthalenes;
retinoid | antineoplastic agent;
retinoic acid receptor agonist;
teratogenic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| vinorelbine | | acetate ester;
methyl ester;
organic heteropentacyclic compound;
organic heterotetracyclic compound;
ring assembly;
vinca alkaloid | antineoplastic agent;
photosensitizing agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| centaureidin | | trihydroxyflavone;
trimethoxyflavone | antineoplastic agent;
cyclooxygenase 1 inhibitor;
cyclooxygenase 2 inhibitor;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 3,3'-di-o-methylquercetin | | 3'-methoxyflavones;
dimethoxyflavone;
trihydroxyflavone | antibacterial agent;
antineoplastic agent;
apoptosis inducer;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ethyl caffeate | | alkyl caffeate ester;
ethyl ester;
hydroxycinnamic acid | anti-inflammatory agent;
antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| andrographolide | | carbobicyclic compound;
gamma-lactone;
labdane diterpenoid;
primary alcohol;
secondary alcohol | anti-HIV agent;
anti-inflammatory drug;
antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| isoginkgetin | | aromatic ether;
biflavonoid | antineoplastic agent;
EC 3.4.24.35 (gelatinase B) inhibitor;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cudraflavone c | | tetrahydroxyflavone | antibacterial agent;
antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| neobavaisoflavone | | 7-hydroxyisoflavones | antineoplastic agent;
EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor;
plant metabolite;
platelet aggregation inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| neoglycyrol | | aromatic ether;
coumestans;
delta-lactone;
polyphenol | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 5,7-dihydroxy-6-methoxy-2-phenylchromen-4-one | | dihydroxyflavone;
monomethoxyflavone | antineoplastic agent;
EC 1.14.13.39 (nitric oxide synthase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| spiraeoside | | beta-D-glucoside;
flavonols;
monosaccharide derivative;
quercetin O-glucoside;
tetrahydroxyflavone | antineoplastic agent;
antioxidant;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| rhamnazin | | aromatic ether;
dimethoxyflavone;
phenols;
trihydroxyflavone | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| oridonin | | cyclic hemiketal;
enone;
ent-kaurane diterpenoid;
organic heteropentacyclic compound;
secondary alcohol | angiogenesis inhibitor;
anti-asthmatic agent;
antibacterial agent;
antineoplastic agent;
apoptosis inducer;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pd 166866 | | biaryl;
dimethoxybenzene;
primary arylamine;
pyridopyrimidine;
ureas | angiogenesis inhibitor;
antineoplastic agent;
apoptosis inducer;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bosutinib | | aminoquinoline;
aromatic ether;
dichlorobenzene;
N-methylpiperazine;
nitrile;
tertiary amino compound | antineoplastic agent;
tyrosine kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| semaxinib | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| su 11248 | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| palbociclib | | aminopyridine;
aromatic ketone;
cyclopentanes;
piperidines;
pyridopyrimidine;
secondary amino compound;
tertiary amino compound | antineoplastic agent;
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| mitoguazone | | guanidines;
hydrazone | antineoplastic agent;
apoptosis inducer;
EC 4.1.1.50 (adenosylmethionine decarboxylase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| reumycin | | carbonyl compound;
pyrimidotriazine | antimicrobial agent;
antineoplastic agent;
bacterial metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ergosterol-5,8-peroxide | | 3beta-sterol;
ergostanoid;
organic peroxide;
phytosterols | antimycobacterial drug;
antineoplastic agent;
metabolite;
trypanocidal drug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ermanin | | dihydroxyflavone;
dimethoxyflavone | anti-inflammatory agent;
antimycobacterial drug;
antineoplastic agent;
apoptosis inducer;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| romidepsin | | cyclodepsipeptide;
heterocyclic antibiotic;
organic disulfide | antineoplastic agent;
EC 3.5.1.98 (histone deacetylase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| sulindac sulfide | | aryl sulfide;
monocarboxylic acid;
organofluorine compound | antineoplastic agent;
apoptosis inducer;
non-steroidal anti-inflammatory drug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bay 11-7085 | | benzenes;
nitrile;
sulfone | anti-inflammatory agent;
antibacterial agent;
antineoplastic agent;
apoptosis inducer;
autophagy inducer;
EC 2.7.11.10 (IkappaB kinase) inhibitor;
ferroptosis inducer;
NF-kappaB inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| macluraxanthone b | | phenols;
xanthones | anti-HIV agent;
antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| flavokawain b | | chalcones;
dimethoxybenzene;
phenols | anti-inflammatory agent;
antileishmanial agent;
antineoplastic agent;
apoptosis inducer;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tamsulosin hydrochloride | | hydrochloride | alpha-adrenergic antagonist;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| batimastat | | hydroxamic acid;
L-phenylalanine derivative;
organic sulfide;
secondary carboxamide;
thiophenes;
triamide | angiogenesis inhibitor;
antineoplastic agent;
matrix metalloproteinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| glyceryl behenate | | 1-monoglyceride;
fatty acid ester | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| jaceosidin | | dimethoxyflavone;
trihydroxyflavone | anti-allergic agent;
anti-inflammatory agent;
antineoplastic agent;
apoptosis inducer;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 5,7,3'-trihydroxy-3,4'-dimethoxyflavone | | dimethoxyflavone;
trihydroxyflavone | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pederin | | cyclic ketal;
diol;
oxanes;
polyketide;
secondary alcohol;
secondary carboxamide | antimitotic;
antineoplastic agent;
bacterial metabolite;
vesicant | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| artocarpin lectin | | monomethoxyflavone;
trihydroxyflavone | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cisplatin | | diamminedichloroplatinum | antineoplastic agent;
apoptosis inducer;
cross-linking reagent;
ferroptosis inducer;
genotoxin;
mutagen;
nephrotoxin;
photosensitizing agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bleomycin | | bleomycin | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| beta-aminopropionitrile fumarate (2:1) | | fumarate salt | antineoplastic agent;
antirheumatic drug;
collagen cross-linking inhibitor;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gamma-mangostin | | phenols;
xanthones | antineoplastic agent;
plant metabolite;
protein kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| demethoxycurcumin | | beta-diketone;
diarylheptanoid;
enone;
polyphenol | anti-inflammatory agent;
antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cystothiazole a | | 1,3-thiazoles;
biaryl;
enoate ester;
enol ether;
methyl ester;
organonitrogen heterocyclic antibiotic | antifungal agent;
antineoplastic agent;
bacterial metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| lespenefril | | alpha-L-rhamnoside;
dihydroxyflavone;
glycosyloxyflavone;
monosaccharide derivative;
polyphenol | anti-inflammatory agent;
antidepressant;
antineoplastic agent;
apoptosis inducer;
bone density conservation agent;
hypoglycemic agent;
immunomodulator;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| baohuoside i | | glycosyloxyflavone | anti-inflammatory agent;
antineoplastic agent;
apoptosis inducer;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| arglabin | | epoxide;
gamma-lactone;
organic heterotetracyclic compound;
sesquiterpene lactone | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 3-(3-pyridinyl)-1-(4-pyridinyl)-2-propen-1-one | | enone;
pyridines | angiogenesis inhibitor;
antineoplastic agent;
apoptosis inducer;
autophagy inducer;
EC 2.7.1.105 (6-phosphofructo-2-kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ma-1 | | carboxamidine;
organochlorine compound;
pyrimidone;
pyrrolidines | antineoplastic agent;
EC 2.4.2.4 (thymidine phosphorylase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| apratoxin a | | 1,3-thiazoles;
apratoxin | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| coronardine | | alkaloid ester;
methyl ester;
monoterpenoid indole alkaloid;
organic heteropentacyclic compound | antileishmanial agent;
antineoplastic agent;
apoptosis inducer;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ascofuranone | | dihydroxybenzaldehyde;
meroterpenoid;
monochlorobenzenes;
olefinic compound;
resorcinols;
sesquiterpenoid;
tetrahydrofuranone | angiogenesis inhibitor;
antilipemic drug;
antineoplastic agent;
antiprotozoal drug;
fungal metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| columbianadin | | alpha,beta-unsaturated carboxylic ester;
furanocoumarin | anti-inflammatory agent;
antineoplastic agent;
apoptosis inducer;
hepatoprotective agent;
plant metabolite;
rat metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| rhizoxin | | 1,3-oxazoles;
epoxide;
macrolide antibiotic | antimitotic;
antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| sibiromycin | | aminoglycoside antibiotic;
hemiaminal;
phenols;
pyrrolobenzodiazepine | antineoplastic agent;
bacterial metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| thermozymocidin | | alpha-amino fatty acid;
hydroxy monocarboxylic acid;
non-proteinogenic alpha-amino acid;
sphingoid | antifungal agent;
antimicrobial agent;
antineoplastic agent;
apoptosis inducer;
EC 2.3.1.50 (serine C-palmitoyltransferase) inhibitor;
fungal metabolite;
immunosuppressive agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| asukamycin | | enamide;
epoxide;
organic heterobicyclic compound;
polyketide;
secondary carboxamide;
tertiary alcohol | antibacterial agent;
antifungal agent;
antimicrobial agent;
antineoplastic agent;
bacterial metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| everolimus | | cyclic acetal;
cyclic ketone;
ether;
macrolide lactam;
primary alcohol;
secondary alcohol | anticoronaviral agent;
antineoplastic agent;
geroprotector;
immunosuppressive agent;
mTOR inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 13(S)-HODE | | HODE | antineoplastic agent;
human xenobiotic metabolite;
mouse metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ixabepilone | | 1,3-thiazoles;
beta-hydroxy ketone;
epoxide;
lactam;
macrocycle | antineoplastic agent;
microtubule-destabilising agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| axitinib | | aryl sulfide;
benzamides;
indazoles;
pyridines | antineoplastic agent;
tyrosine kinase inhibitor;
vascular endothelial growth factor receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| salvianolic acid B | | 1-benzofurans;
catechols;
dicarboxylic acid;
enoate ester;
polyphenol | anti-inflammatory agent;
antidepressant;
antineoplastic agent;
antioxidant;
apoptosis inducer;
autophagy inhibitor;
cardioprotective agent;
hepatoprotective agent;
hypoglycemic agent;
neuroprotective agent;
osteogenesis regulator;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| l 744832 | | benzenes;
ether;
isopropyl ester;
secondary carboxamide;
sulfone;
thiol | antineoplastic agent;
EC 2.5.1.58 (protein farnesyltransferase) inhibitor;
geroprotector | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| sophoraflavanone a | | (2S)-flavan-4-one;
4'-hydroxyflavanones;
trihydroxyflavanone | antibacterial agent;
antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tanespimycin | | 1,4-benzoquinones;
ansamycin;
carbamate ester;
organic heterobicyclic compound;
secondary amino compound | antineoplastic agent;
apoptosis inducer;
Hsp90 inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| aureothin | | 4-pyranones;
C-nitro compound;
ketene acetal;
olefinic compound;
oxolanes | antibacterial agent;
antifungal agent;
antineoplastic agent;
antiparasitic agent;
bacterial metabolite;
EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| fostriecin | | 2-pyranones;
olefinic compound;
phosphate monoester;
polyketide;
primary allylic alcohol;
secondary allylic alcohol;
triol | antineoplastic agent;
apoptosis inhibitor;
bacterial metabolite;
EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor;
topoisomerase II inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| artesunate | | artemisinin derivative;
cyclic acetal;
dicarboxylic acid monoester;
hemisuccinate;
semisynthetic derivative;
sesquiterpenoid | antimalarial;
antineoplastic agent;
ferroptosis inducer | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ru 58668 | | 17beta-hydroxy steroid;
3-hydroxy steroid;
aromatic ether;
organofluorine compound;
sulfone | anti-estrogen;
antineoplastic agent;
estrogen receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| soblidotin | | tetrapeptide | antineoplastic agent;
apoptosis inducer;
microtubule-destabilising agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| beta-elemene | | beta-elemene | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| jwh-133 | | benzochromene;
dibenzopyran;
organic heterotricyclic compound | analgesic;
anti-inflammatory agent;
antineoplastic agent;
apoptosis inhibitor;
CB2 receptor agonist;
opioid analgesic;
vasodilator agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| belinostat | | hydroxamic acid;
olefinic compound;
sulfonamide | antineoplastic agent;
EC 3.5.1.98 (histone deacetylase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| on 01910 | | N-[2-methoxy-5-({[2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine | antineoplastic agent;
apoptosis inducer;
EC 2.7.11.21 (polo kinase) inhibitor;
microtubule-destabilising agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| panobinostat | | cinnamamides;
hydroxamic acid;
methylindole;
secondary amino compound | angiogenesis modulating agent;
antineoplastic agent;
EC 3.5.1.98 (histone deacetylase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bml 210 | | dicarboxylic acid diamide | antineoplastic agent;
EC 3.5.1.98 (histone deacetylase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bufalin | | 14beta-hydroxy steroid;
3beta-hydroxy steroid | animal metabolite;
anti-inflammatory agent;
antineoplastic agent;
cardiotonic drug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| alpha-solanine | | glycoalkaloid;
organic heterohexacyclic compound;
steroid saponin;
trisaccharide derivative | antineoplastic agent;
apoptosis inducer;
phytotoxin;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| rhosin | | D-tryptophan derivative;
hydrazone;
quinoxaline derivative | antineoplastic agent;
RhoA inhibitor;
RhoC inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| s-allylcysteine | | L-alpha-amino acid zwitterion;
S-hydrocarbyl-L-cysteine | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2-hydroxy-9-cis-octadecenoic acid | | 2-hydroxy fatty acid;
hydroxy monounsaturated fatty acid;
long-chain fatty acid | antihypertensive agent;
antineoplastic agent;
apoptosis inducer | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| abiraterone acetate | | pyridines;
sterol ester | antineoplastic agent;
EC 1.14.99.9 (steroid 17alpha-monooxygenase) inhibitor;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| lenvatinib | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| nsc 716970 | | aromatic amine;
aromatic ether;
indolecarboxamide;
organochlorine compound | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pd 0325901 | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| midostaurin | | benzamides;
gamma-lactam;
indolocarbazole;
organic heterooctacyclic compound | antineoplastic agent;
EC 2.7.11.13 (protein kinase C) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ginsenoside m1 | | 12beta-hydroxy steroid;
3beta-hydroxy-4,4-dimethylsteroid;
3beta-hydroxy steroid;
beta-D-glucoside;
ginsenoside;
tetracyclic triterpenoid | anti-allergic agent;
anti-inflammatory agent;
antineoplastic agent;
hepatoprotective agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cabazitaxel | | tetracyclic diterpenoid | antineoplastic agent;
microtubule-stabilising agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| elisidepsin | | cyclodepsipeptide | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| fr 148083 | | aromatic ether;
macrolide;
phenols;
secondary alcohol;
secondary alpha-hydroxy ketone | antibacterial agent;
antineoplastic agent;
metabolite;
NF-kappaB inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| mocetinostat | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tln 4601 | | dibenzodiazepine;
farnesane sesquiterpenoid;
olefinic compound;
secondary amine;
triol | antineoplastic agent;
antioxidant;
cathepsin L (EC 3.4.22.15) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| scio-469 | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tmc-95a | | indoles;
lactam;
macrocycle;
phenols;
secondary alcohol;
tertiary alcohol | antimicrobial agent;
antineoplastic agent;
bacterial metabolite;
fungal metabolite;
proteasome inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cp 724714 | | 2-methoxy-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-quinazolinyl]prop-2-enyl]acetamide | antineoplastic agent;
apoptosis inducer;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
hepatotoxic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 9-methoxycanthin-6-one | | aromatic ether;
indole alkaloid;
organic heterotetracyclic compound | antineoplastic agent;
antiplasmodial drug;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pi103 | | aromatic amine;
morpholines;
organic heterotricyclic compound;
phenols;
tertiary amino compound | antineoplastic agent;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor;
mTOR inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 5-chloro-6-(1-(2-iminopyrrolidinyl) methyl)uracil hydrochloride | | hydrochloride;
iminium salt | antineoplastic agent;
EC 2.4.2.4 (thymidine phosphorylase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| fty 720p | | monoalkyl phosphate;
primary alcohol;
primary amino compound | antineoplastic agent;
immunosuppressive agent;
sphingosine-1-phosphate receptor agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| hmr 1275 | | hydrochloride | antineoplastic agent;
antirheumatic drug;
apoptosis inducer;
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| zm 447439 | | aromatic ether;
benzamides;
morpholines;
polyether;
quinazolines;
secondary amino compound;
tertiary amino compound | antineoplastic agent;
apoptosis inducer;
Aurora kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| hki 272 | | nitrile;
quinolines | antineoplastic agent;
tyrosine kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ginsenoside f2 | | 12beta-hydroxy steroid;
beta-D-glucoside;
ginsenoside;
tetracyclic triterpenoid | antineoplastic agent;
apoptosis inducer;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ginsenoside rg3 | | ginsenoside;
glycoside;
tetracyclic triterpenoid | angiogenesis modulating agent;
antineoplastic agent;
apoptosis inducer;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| es-285 | | amino alcohol;
sphingoid | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| nidulalin a | | methyl ester;
phenols;
xanthones | antimicrobial agent;
antineoplastic agent;
Penicillium metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| hypothemycin | | aromatic ether;
diol;
enone;
epoxide;
macrolide;
phenols;
polyketide;
secondary alpha-hydroxy ketone | antifungal agent;
antineoplastic agent;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor;
fungal metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| rucaparib | | azepinoindole;
caprolactams;
organofluorine compound;
secondary amino compound | antineoplastic agent;
EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| jte 607 | | hydrochloride | anti-inflammatory agent;
antineoplastic agent;
apoptosis inducer;
cardioprotective agent;
CPSF3 inhibitor;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pasireotide | | homodetic cyclic peptide;
peptide hormone | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| npi 2358 | | 2,5-diketopiperazines;
benzenes;
imidazoles;
olefinic compound | angiogenesis inhibitor;
antineoplastic agent;
apoptosis inducer;
microtubule-destabilising agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| rubraxanthone | | aromatic ether;
polyphenol;
xanthones | antibacterial agent;
antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| NNC 55-0396 (free base) | | benzimidazoles;
cyclopropanecarboxylate ester;
organofluorine compound;
tertiary amino compound;
tetralins | angiogenesis inhibitor;
antineoplastic agent;
apoptosis inducer;
neuroprotective agent;
potassium channel blocker;
T-type calcium channel blocker | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| sr 11302 | | alpha,beta-unsaturated monocarboxylic acid;
retinoid;
toluenes | antineoplastic agent;
AP-1 antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| sch 51344 | | aromatic amine;
aromatic ether;
primary alcohol;
pyrazoloquinoline;
secondary amino compound | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4alpha-methylergosta-8,24(28)-dien-3,7,11-trione-26-oic acid | | 11-oxo steroid;
3-oxo steroid;
7-oxo steroid;
ergostanoid;
monocarboxylic acid;
steroid acid | anti-inflammatory agent;
antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| osu 03012 | | antibiotic antifungal drug;
aromatic amide;
glycine derivative;
organofluorine compound;
phenanthrenes;
pyrazoles | antineoplastic agent;
apoptosis inducer;
EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ly2090314 | | diazepinoindole;
imidazopyridine;
maleimides;
monofluorobenzenes;
piperidinecarboxamide;
ureas | antineoplastic agent;
apoptosis inducer;
EC 2.7.11.26 (tau-protein kinase) inhibitor;
Wnt signalling activator | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cerberin | | acetate ester;
cardenolide glycoside;
monosaccharide derivative | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 6-hydroxytaxol | | taxane diterpenoid;
tetracyclic diterpenoid | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| masitinib | | 1,3-thiazoles;
benzamides;
N-alkylpiperazine;
pyridines | antineoplastic agent;
antirheumatic drug;
tyrosine kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| avenanthramide b | | amidobenzoic acid;
cinnamamides;
monohydroxybenzoic acid;
monomethoxybenzene;
phenols;
secondary carboxamide | antineoplastic agent;
apoptosis inducer;
phytoalexin | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ageladine a | | alkaloid;
aromatic amine;
imidazopyridine;
organobromine compound;
pyrroles | angiogenesis inhibitor;
antineoplastic agent;
matrix metalloproteinase inhibitor;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ly-2157299 | | aromatic amide;
methylpyridines;
monocarboxylic acid amide;
pyrrolopyrazole;
quinolines | antineoplastic agent;
TGFbeta receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pazopanib | | aminopyrimidine;
indazoles;
sulfonamide | angiogenesis modulating agent;
antineoplastic agent;
tyrosine kinase inhibitor;
vascular endothelial growth factor receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| azd 6244 | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| azd2858 | | aromatic amine;
N-methylpiperazine;
pyrazines;
pyridines;
secondary carboxamide;
sulfonamide | antineoplastic agent;
bone density conservation agent;
EC 2.7.11.26 (tau-protein kinase) inhibitor;
Wnt signalling activator | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bibw 2992 | | aromatic ether;
enamide;
furans;
monochlorobenzenes;
organofluorine compound;
quinazolines;
secondary carboxamide;
tertiary amino compound | antineoplastic agent;
tyrosine kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bl1521 | | enamide;
hydroxamic acid;
monocarboxylic acid amide | antineoplastic agent;
apoptosis inducer;
EC 3.5.1.98 (histone deacetylase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| jte 013 | | chloropyridine;
pyrazolopyridine | anti-asthmatic agent;
anti-inflammatory agent;
antineoplastic agent;
osteogenesis regulator;
pro-angiogenic agent;
sphingosine-1-phosphate receptor 2 antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| binimetinib | | benzimidazoles;
bromobenzenes;
hydroxamic acid ester;
monofluorobenzenes;
secondary amino compound | antineoplastic agent;
apoptosis inducer;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| aee 788 | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| saracatinib | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| crenolanib | | aminopiperidine;
aromatic ether;
benzimidazoles;
oxetanes;
quinolines;
tertiary amino compound | angiogenesis inhibitor;
antineoplastic agent;
apoptosis inducer;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| trilobacin | | butenolide;
polyketide;
triol | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| manassantin b | | benzodioxoles;
dimethoxybenzene;
lignan;
oxolanes;
secondary alcohol | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pha 665752 | | dichlorobenzene;
enamide;
indolones;
N-acylpyrrolidine;
pyrrolecarboxamide;
secondary carboxamide;
sulfone;
tertiary carboxamide | antineoplastic agent;
c-Met tyrosine kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| PB28 | | aromatic ether;
piperazines;
tetralins | anticoronaviral agent;
antineoplastic agent;
apoptosis inducer;
sigma-2 receptor agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tmc-95b | | indoles;
lactam;
macrocycle;
phenols;
secondary alcohol;
tertiary alcohol | antimicrobial agent;
antineoplastic agent;
fungal metabolite;
proteasome inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| fr 901464 | | acetate ester;
cyclic hemiketal;
monocarboxylic acid amide;
pyrans;
spiro-epoxide | antimicrobial agent;
antineoplastic agent;
bacterial metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| vinflunine | | acetate ester;
methyl ester;
organic heteropentacyclic compound;
organic heterotetracyclic compound;
semisynthetic derivative;
vinca alkaloid | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| homocamptothecin | | epsilon-lactone;
organic heteropentacyclic compound;
organonitrogen heterocyclic compound;
tertiary alcohol | antineoplastic agent;
EC 5.99.1.2 (DNA topoisomerase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 3,5-dimethoxy-4-hydroxybenzyl alcohol-4-O-beta-D-glucopyranoside | | aromatic ether;
benzyl alcohols;
beta-D-glucoside;
monosaccharide derivative;
primary alcohol | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ossamycin | | cyclic hemiketal;
macrolide antibiotic;
organic heterotetracyclic compound;
secondary alcohol;
spiroketal;
tertiary alcohol | antineoplastic agent;
bacterial metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| nigranoic acid | | dicarboxylic acid;
tetracyclic triterpenoid | antineoplastic agent;
HIV-1 reverse transcriptase inhibitor;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| esculeoside a | | azaspiro compound;
oxaspiro compound;
saponin;
steroid alkaloid;
steroid saponin | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| azadirone | | acetate ester;
cyclic terpene ketone;
furans;
limonoid;
tetracyclic triterpenoid | antineoplastic agent;
antiplasmodial drug;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| migrastatin | | ether;
macrolide antibiotic;
piperidones;
secondary alcohol | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cembra-2,7,11-triene-4,6-diol | | cembrane diterpenoid | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2,3,6,8-tetrahydroxy-1-(3-methylbut-2-enyl)-5-(2-methylbut-3-en-2-yl)-9h-xanthen-9-one | | polyphenol;
xanthones | anti-inflammatory agent;
antineoplastic agent;
EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| regorafenib | | (trifluoromethyl)benzenes;
aromatic ether;
monochlorobenzenes;
monofluorobenzenes;
phenylureas;
pyridinecarboxamide | antineoplastic agent;
hepatotoxic agent;
tyrosine kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| at 7867 | | monochlorobenzenes;
piperidines;
pyrazoles | antineoplastic agent;
EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ym 155 | | organic bromide salt | antineoplastic agent;
apoptosis inducer;
survivin suppressant | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bielschowskysin | | acetate ester;
cyclic acetal;
diterpenoid;
gamma-lactone;
organic heterohexacyclic compound | antimalarial;
antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| erastin | | aromatic ether;
diether;
monochlorobenzenes;
N-acylpiperazine;
N-alkylpiperazine;
quinazolines;
tertiary carboxamide | antineoplastic agent;
ferroptosis inducer;
voltage-dependent anion channel inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| abt-737 | | aromatic amine;
aryl sulfide;
biphenyls;
C-nitro compound;
monochlorobenzenes;
N-arylpiperazine;
N-sulfonylcarboxamide;
secondary amino compound;
tertiary amino compound | anti-allergic agent;
anti-inflammatory agent;
antineoplastic agent;
apoptosis inducer;
B-cell lymphoma 2 inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| brivanib | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| rx-3117 | | organofluorine compound;
primary allylic alcohol;
triol | antimetabolite;
antineoplastic agent;
apoptosis inducer;
DNA synthesis inhibitor;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ascochlorin | | cyclohexanones;
dihydroxybenzaldehyde;
meroterpenoid;
monochlorobenzenes;
olefinic compound;
resorcinols;
sesquiterpenoid | angiogenesis inhibitor;
antifungal agent;
antineoplastic agent;
antiprotozoal drug;
fungal metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| spiculoic acid a | | carbobicyclic compound;
cyclic ketone;
oxo monocarboxylic acid;
styrenes | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| N(2)-([biphenyl]-4-ylsulfonyl)-N-hydroxy-N(2)-isopropoxy-D-valinamide | | D-valine derivative;
hydroxamic acid | antineoplastic agent;
autophagy inducer;
EC 3.4.24.24 (gelatinase A) inhibitor;
melanin synthesis inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| at 7519 | | dichlorobenzene;
piperidines;
pyrazoles;
secondary carboxamide | antineoplastic agent;
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ym 216391 | | 1,3-oxazoles;
1,3-thiazoles;
azamacrocycle;
benzenes;
heterodetic cyclic peptide | antineoplastic agent;
bacterial metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| marizomib | | beta-lactone;
gamma-lactam;
organic heterobicyclic compound;
organochlorine compound;
salinosporamide | antineoplastic agent;
proteasome inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| er-086526 | | cyclic ketal;
cyclic ketone;
macrocycle;
polycyclic ether;
polyether;
primary amino compound | antineoplastic agent;
microtubule-destabilising agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| obolactone | | 2-pyranones;
4-pyranones | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| episilvestrol | | dioxanes;
ether;
methyl ester;
organic heterotricyclic compound | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| abt 869 | | aromatic amine;
indazoles;
phenylureas | angiogenesis inhibitor;
antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| azd 1152 | | anilide;
monoalkyl phosphate;
monofluorobenzenes;
pyrazoles;
quinazolines;
secondary amino compound;
secondary carboxamide;
tertiary amino compound | antineoplastic agent;
Aurora kinase inhibitor;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pf 00299804 | | enamide;
monochlorobenzenes;
monofluorobenzenes;
piperidines;
quinazolines;
secondary amino compound;
secondary carboxamide;
tertiary amino compound | antineoplastic agent;
epidermal growth factor receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ki11502 | | aromatic ether;
benzamides;
quinolines;
thioureas | antineoplastic agent;
apoptosis inducer;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| carfilzomib | | epoxide;
morpholines;
tetrapeptide | antineoplastic agent;
proteasome inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine | | aminopyridine;
aromatic ether;
dichlorobenzene;
organofluorine compound;
pyrazolylpiperidine;
racemate | antineoplastic agent;
biomarker;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| idelalisib | | aromatic amine;
organofluorine compound;
purines;
quinazolines;
secondary amino compound | antineoplastic agent;
apoptosis inducer;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| crizotinib | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| zstk474 | | benzimidazoles;
morpholines;
organofluorine compound;
triamino-1,3,5-triazine | antineoplastic agent;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| trametinib | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| lyoniresinol | | dimethoxybenzene;
lignan;
polyphenol;
primary alcohol;
tetralins | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| GDC-0879 | | indanes;
ketoxime;
primary alcohol;
pyrazoles;
pyridines | antineoplastic agent;
B-Raf inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| physalin b | | enone;
lactone;
organic heteroheptacyclic compound;
physalin | antimalarial;
antimicrobial agent;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| amrubicinol | | diastereoisomeric mixture;
quinone;
secondary alcohol;
tetracenes | antineoplastic agent;
apoptosis inducer;
topoisomerase II inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| silvestrol | | dioxanes;
ether;
methyl ester;
organic heterotricyclic compound | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| at 13387 | | benzamides;
isoindoles;
N-alkylpiperazine;
resorcinols;
tertiary carboxamide | antineoplastic agent;
Hsp90 inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cytotrienin a | | cyclopropanecarboxylate ester;
ether;
hydroquinones;
lactam;
macrocycle;
secondary alcohol | antibacterial agent;
antimicrobial agent;
antineoplastic agent;
apoptosis inducer;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dactolisib | | imidazoquinoline;
nitrile;
quinolines;
ring assembly;
ureas | antineoplastic agent;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor;
mTOR inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bgt226 | | aromatic ether;
imidazoquinoline;
N-arylpiperazine;
organofluorine compound;
pyridines | antineoplastic agent;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor;
mTOR inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2'-methoxykurarinone | | 4'-hydroxyflavanones;
dihydroxyflavanone;
dimethoxyflavanone | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gedunin | | acetate ester;
enone;
epoxide;
furans;
lactone;
limonoid;
organic heteropentacyclic compound;
pentacyclic triterpenoid | antimalarial;
antineoplastic agent;
Hsp90 inhibitor;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| monascin | | alpha,beta-unsaturated ketone;
gamma-lactone;
organic heterotricyclic compound;
polyketide | antilipemic drug;
antineoplastic agent;
fungal metabolite;
PPARgamma agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| monascorubrin | | azaphilone;
enone;
gamma-lactone;
polyketide;
triketone | anti-inflammatory agent;
antineoplastic agent;
biological pigment;
food colouring;
fungal metabolite;
Hsp90 inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 5,7-dihydroxy-2-methyl-8-(4-(3-hydroxy-1-methyl)-piperidinyl)-4h-1-benzopyran-4-one | | alkaloid;
chromones;
hydroxypiperidine;
resorcinols;
tertiary amino compound | anti-inflammatory agent;
anti-ulcer drug;
anticholesteremic drug;
antileishmanial agent;
antineoplastic agent;
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor;
fungal metabolite;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| SYC-435 | | benzenes;
cyclic hydroxamic acid;
pyridone | antineoplastic agent;
EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ligstroside | | beta-D-glucoside;
diester;
methyl ester;
phenols;
pyrans;
secoiridoid glycoside | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| mogrol | | hydroxy seco-steroid;
tetracyclic triterpenoid | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 4-methyl-5-pentylbenzene-1,3-diol | | resorcinols | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| mdv 3100 | | (trifluoromethyl)benzenes;
benzamides;
imidazolidinone;
monofluorobenzenes;
nitrile;
thiocarbonyl compound | androgen antagonist;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| azd 1152-hqpa | | anilide;
monofluorobenzenes;
primary alcohol;
pyrazoles;
quinazolines;
secondary amino compound;
secondary carboxamide;
tertiary amino compound | antineoplastic agent;
Aurora kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| schweinfurthin g | | cyclic ether;
organic heterotricyclic compound;
resorcinols;
stilbenoid | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| abarelix | | polypeptide | antineoplastic agent;
hormone antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| forapin | | peptidyl amide;
polypeptide | animal metabolite;
antineoplastic agent;
apoptosis inducer;
EC 2.7.11.13 (protein kinase C) inhibitor;
hepatoprotective agent;
neuroprotective agent;
venom | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gastrin 17 | | gastrin | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gdc-0973 | | aromatic amine;
difluorobenzene;
N-acylazetidine;
organoiodine compound;
piperidines;
secondary amino compound;
tertiary alcohol | antineoplastic agent;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| buparlisib | | aminopyridine;
aminopyrimidine;
morpholines;
organofluorine compound | antineoplastic agent;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tubocapsanolide a | | 4-hydroxy steroid;
delta-lactone;
enone;
epoxy steroid;
ergostanoid;
secondary alcohol;
withanolide | antineoplastic agent;
NF-kappaB inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ro5126766 | | aryloxypyrimidine;
coumarins;
organofluorine compound;
pyridines;
sulfamides | antineoplastic agent;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pevonedistat | | cyclopentanols;
indanes;
pyrrolopyrimidine;
secondary amino compound;
sulfamidate | antineoplastic agent;
apoptosis inducer | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tg101209 | | N-alkylpiperazine;
N-arylpiperazine;
pyrimidines;
secondary amino compound;
sulfonamide | antineoplastic agent;
apoptosis inducer;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gsk690693 | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cnf 2024 | | 2-aminopurines;
aromatic ether;
organochlorine compound;
pyridines | antineoplastic agent;
Hsp90 inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ku 0063794 | | benzyl alcohols;
monomethoxybenzene;
morpholines;
pyridopyrimidine;
tertiary amino compound | antineoplastic agent;
mTOR inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| respirantin | | benzamides;
cyclodepsipeptide;
formamides;
phenols | antimicrobial agent;
antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| sm 164 | | benzenes;
organic heterobicyclic compound;
secondary carboxamide;
triazoles | antineoplastic agent;
apoptosis inducer;
radiosensitizing agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| berkeleydione | | beta-diketone;
cyclic terpene ketone;
meroterpenoid;
methyl ester;
organic heterotetracyclic compound;
terpene lactone;
tertiary alcohol;
tertiary alpha-hydroxy ketone | antineoplastic agent;
cysteine protease inhibitor;
Penicillium metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| lucidenic acid n | | cyclic terpene ketone;
dioxo monocarboxylic acid;
secondary alcohol;
tetracyclic triterpenoid | antineoplastic agent;
EC 3.1.1.8 (cholinesterase) inhibitor;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bromophycolide a | | diterpenoid;
macrolide;
organobromine compound;
phenols;
tertiary alcohol | anti-HIV agent;
antibacterial agent;
antifungal agent;
antimalarial;
antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| nnc 55-0396 | | hydrochloride | angiogenesis inhibitor;
antineoplastic agent;
apoptosis inducer;
neuroprotective agent;
potassium channel blocker;
T-type calcium channel blocker | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| meclofenamate sodium anhydrous | | hydrate | analgesic;
anticonvulsant;
antineoplastic agent;
antipyretic;
antirheumatic drug;
EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor;
EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor;
non-steroidal anti-inflammatory drug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| borrelidin | | aliphatic nitrile;
diol;
macrolide;
monocarboxylic acid;
secondary alcohol | antifungal agent;
antimalarial;
antimicrobial agent;
antineoplastic agent;
apoptosis inducer;
bacterial metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| olaparib | | cyclopropanes;
monofluorobenzenes;
N-acylpiperazine;
phthalazines | antineoplastic agent;
apoptosis inducer;
EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| plx 4720 | | aromatic ketone;
difluorobenzene;
organochlorine compound;
pyrrolopyridine;
sulfonamide | antineoplastic agent;
B-Raf inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| lcl161 | | 1,3-thiazoles;
aromatic ketone;
L-alanine derivative;
monofluorobenzenes;
N-acylpyrrolidine | antineoplastic agent;
apoptosis inducer | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| aspergillide b | | bridged compound;
cyclic ether;
macrolide;
secondary alcohol | antineoplastic agent;
Aspergillus metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tenovin-6 | | monocarboxylic acid amide;
tertiary amino compound;
thioureas | antineoplastic agent;
p53 activator;
Sir2 inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| lde225 | | aminopyridine;
aromatic ether;
benzamides;
biphenyls;
morpholines;
organofluorine compound;
tertiary amino compound | antineoplastic agent;
Hedgehog signaling pathway inhibitor;
SMO receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gdc 0449 | | benzamides;
monochlorobenzenes;
pyridines;
sulfone | antineoplastic agent;
Hedgehog signaling pathway inhibitor;
SMO receptor antagonist;
teratogenic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bms 754807 | | pyrazoles;
pyridines;
pyrrolidines;
pyrrolotriazine | antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| delanzomib | | C-terminal boronic acid peptide;
phenylpyridine;
secondary alcohol;
threonine derivative | antineoplastic agent;
apoptosis inducer;
proteasome inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| grassypeptolide | | cyclodepsipeptide;
macrocycle | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pci 32765 | | acrylamides;
aromatic amine;
aromatic ether;
N-acylpiperidine;
pyrazolopyrimidine;
tertiary carboxamide | antineoplastic agent;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ponatinib | | (trifluoromethyl)benzenes;
acetylenic compound;
benzamides;
imidazopyridazine;
N-methylpiperazine | antineoplastic agent;
tyrosine kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| spiruchostatin b | | macrocyclic lactone;
organic disulfide;
organic heterobicyclic compound;
spiruchostatin | antineoplastic agent;
bacterial metabolite;
EC 3.5.1.98 (histone deacetylase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| AMG-208 | | aromatic ether;
quinolines;
triazolopyridazine | antineoplastic agent;
c-Met tyrosine kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| sch772984 | | biaryl;
indazoles;
N-acylpiperazine;
N-alkylpyrrolidine;
N-arylpiperazine;
pyridines;
pyrimidines;
pyrrolidinecarboxamide;
secondary carboxamide;
tertiary amino compound;
tertiary carboxamide | analgesic;
antineoplastic agent;
apoptosis inducer;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| antroquinonol d | | enol ether;
enone;
secondary alcohol | antineoplastic agent;
fungal metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| quizartinib | | benzoimidazothiazole;
isoxazoles;
morpholines;
phenylureas | antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
necroptosis inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 6-methoxyspirotryprostatin b | | aromatic ether;
azaspiro compound;
indole alkaloid;
indolones | antineoplastic agent;
Aspergillus metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| PP121 | | aromatic amine;
cyclopentanes;
pyrazolopyrimidine;
pyrrolopyridine | antineoplastic agent;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor;
tyrosine kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| niraparib | | benzenes;
indazoles;
piperidines;
primary carboxamide | antineoplastic agent;
EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| niraparib | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| navitoclax | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| lucitanib | | aromatic ether;
cyclopropanes;
naphthalenecarboxamide;
primary amino compound;
quinolines | antineoplastic agent;
fibroblast growth factor receptor antagonist;
vascular endothelial growth factor receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| chondramide c | | chondramide;
indoles;
phenols | antineoplastic agent;
bacterial metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| n-(cyanomethyl)-4-(2-((4-(4-morpholinyl)phenyl)amino)-4-pyrimidinyl)benzamide | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cetrorelix | | oligopeptide | antineoplastic agent;
GnRH antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| histrelin | | oligopeptide | antineoplastic agent;
gonadotropin releasing hormone agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cabozantinib | | aromatic ether;
dicarboxylic acid diamide;
organofluorine compound;
quinolines | antineoplastic agent;
tyrosine kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| salvileucalin b | | bridged compound;
diterpenoid;
furans;
gamma-lactone | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| incb-018424 | | nitrile;
pyrazoles;
pyrrolopyrimidine | antineoplastic agent;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| poziotinib | | acrylamides;
aromatic ether;
dichlorobenzene;
diether;
monofluorobenzenes;
N-acylpiperidine;
quinazolines;
secondary amino compound;
substituted aniline | antineoplastic agent;
apoptosis inducer;
epidermal growth factor receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| asp3026 | | aromatic amine;
diamino-1,3,5-triazine;
monomethoxybenzene;
N-methylpiperazine;
piperidines;
secondary amino compound;
sulfone | antimalarial;
antineoplastic agent;
apoptosis inducer;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
EC 6.1.1.6 (lysine--tRNA ligase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| entrectinib | | benzamides;
difluorobenzene;
indazoles;
N-methylpiperazine;
oxanes;
secondary amino compound;
secondary carboxamide | antibacterial agent;
antineoplastic agent;
apoptosis inducer;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pexidartinib | | aminopyridine;
organochlorine compound;
organofluorine compound;
pyrrolopyridine;
secondary amino compound | antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| TAK-580 | | 1,3-thiazolecarboxamide;
aminopyrimidine;
chloropyridine;
organofluorine compound;
pyrimidinecarboxamide;
secondary carboxamide | antineoplastic agent;
apoptosis inducer;
B-Raf inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| glasdegib | | benzimidazoles;
nitrile;
phenylureas;
piperidines | antineoplastic agent;
Hedgehog signaling pathway inhibitor;
SMO receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gsk 2126458 | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ixazomib | | benzamides;
boronic acids;
dichlorobenzene;
glycine derivative | antineoplastic agent;
apoptosis inducer;
drug metabolite;
orphan drug;
proteasome inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cx 5461 | | diazepine;
naphthyridine derivative;
organic heterotetracyclic compound;
pyrazines;
secondary carboxamide | antineoplastic agent;
apoptosis inducer;
EC 2.7.7.6 (RNA polymerase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| (5-(2,4-bis((3s)-3-methylmorpholin-4-yl)pyrido(2,3-d)pyrimidin-7-yl)-2-methoxyphenyl)methanol | | benzyl alcohols;
morpholines;
pyridopyrimidine;
tertiary amino compound | antineoplastic agent;
apoptosis inducer;
mTOR inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| plx4032 | | aromatic ketone;
difluorobenzene;
monochlorobenzenes;
pyrrolopyridine;
sulfonamide | antineoplastic agent;
B-Raf inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| GDC-0623 | | hydroxamic acid ester;
imidazopyridine;
monofluorobenzenes;
organoiodine compound;
primary alcohol;
secondary amino compound;
substituted aniline | antineoplastic agent;
apoptosis inducer;
EC 2.7.12.2 (mitogen-activated protein kinase kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| INDY | | benzothiazoles;
enone;
organic hydroxy compound | antineoplastic agent;
drug metabolite;
EC 2.7.12.1 (dual-specificity kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 7,8-dihydroxyflavanone | | dihydroxyflavanone | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| dabrafenib | | 1,3-thiazoles;
aminopyrimidine;
organofluorine compound;
sulfonamide | anticoronaviral agent;
antineoplastic agent;
B-Raf inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cblc137 | | aromatic ketone;
carbazoles;
methyl ketone;
secondary amino compound;
tertiary amino compound | antineoplastic agent;
apoptosis inducer;
NF-kappaB inhibitor;
p53 activator | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2,3-dihydro-3beta-O-sulfate withaferin A | | 27-hydroxy steroid;
4-hydroxy steroid;
delta-lactone;
epoxy steroid;
ergostanoid;
primary alcohol;
steroid sulfate;
withanolide | antineoplastic agent;
metabolite;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| leachianone a | | 4'-hydroxyflavanones;
monomethoxyflavanone;
trihydroxyflavanone | antimalarial;
antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| thiopental sodium | | organochlorine compound;
piperazines;
pyrimidines | antineoplastic agent;
tyrosine kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| EG00229 | | benzothiadiazole;
dicarboxylic acid monoamide;
L-arginine derivative;
secondary carboxamide;
sulfonamide;
thiophenes | angiogenesis inhibitor;
antineoplastic agent;
neuropilin receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| jadomycin b | | glycoside;
jadomycin;
organic heteropentacyclic compound | antibacterial agent;
antineoplastic agent;
apoptosis inducer;
Aurora kinase inhibitor;
bacterial metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tak-632 | | (trifluoromethyl)benzenes;
aromatic ether;
benzothiazoles;
cyclopropylcarboxamide;
monofluorobenzenes;
nitrile;
secondary carboxamide | antineoplastic agent;
apoptosis inducer;
B-Raf inhibitor;
EC 2.7.11.26 (tau-protein kinase) inhibitor;
necroptosis inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| chondramide a | | chondramide;
indoles;
phenols | antineoplastic agent;
bacterial metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| englerin a | | cinnamate ester;
glycolate ester;
guaiane sesquiterpenoid | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| lrrk2-in1 | | aromatic amine;
aromatic ether;
N-acylpiperidine;
N-alkylpiperazine;
pyrimidobenzodiazepine;
secondary amino compound;
tertiary amino compound | antineoplastic agent;
EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| jq1 compound | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ML-210 | | C-nitro compound;
diarylmethane;
isoxazoles;
monochlorobenzenes;
N-acylpiperazine;
N-alkylpiperazine;
tertiary carboxamide | antineoplastic agent;
EC 1.11.1.9 (glutathione peroxidase) inhibitor;
ferroptosis inducer;
prodrug | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| eurycomanone | | cyclic ether;
delta-lactone;
enone;
organic heteropentacyclic compound;
pentol;
quassinoid;
secondary alcohol;
secondary alpha-hydroxy ketone;
tertiary alcohol | antimalarial;
antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gilteritinib | | aromatic amine;
monomethoxybenzene;
N-methylpiperazine;
oxanes;
piperidines;
primary carboxamide;
pyrazines;
secondary amino compound | antineoplastic agent;
apoptosis inducer;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| alectinib | | aromatic ketone;
morpholines;
nitrile;
organic heterotetracyclic compound;
piperidines | antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ML240 | | aromatic amine;
aromatic ether;
benzimidazoles;
primary amino compound;
quinazolines;
secondary amino compound | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| torin 1 | | N-acylpiperazine;
N-arylpiperazine;
organofluorine compound;
pyridoquinoline;
quinolines | antineoplastic agent;
mTOR inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| abt-199 | | aromatic ether;
C-nitro compound;
monochlorobenzenes;
N-alkylpiperazine;
N-arylpiperazine;
N-sulfonylcarboxamide;
oxanes;
pyrrolopyridine | antineoplastic agent;
apoptosis inducer;
B-cell lymphoma 2 inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pracinostat | | benzimidazole;
hydroxamic acid;
olefinic compound;
tertiary amino compound | antimalarial;
antineoplastic agent;
apoptosis inducer;
EC 3.5.1.98 (histone deacetylase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| physalin f | | enone;
epoxy steroid;
lactone;
physalin | antileishmanial agent;
antimalarial;
antineoplastic agent;
apoptosis inducer;
immunosuppressive agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| xl765 | | aromatic amine;
aromatic ether;
benzamides;
quinoxaline derivative;
sulfonamide | antineoplastic agent;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor;
mTOR inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| DMH1 | | aromatic ether;
pyrazolopyrimidine;
quinolines | antineoplastic agent;
bone morphogenetic protein receptor antagonist;
protein kinase inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| torin 2 | | aminopyridine;
organofluorine compound;
primary amino compound;
pyridoquinoline | antineoplastic agent;
mTOR inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| oligomycin a | | antibiotic antifungal agent;
diketone;
oligomycin;
pentol | antineoplastic agent;
EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor;
nematicide | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-(4-(4-ethylpiperazin-1-yl)-phenylamino)pyrimidin-4-yl)-1-methylurea | | aminopyrimidine;
dichlorobenzene;
N-alkylpiperazine;
N-arylpiperazine;
phenylureas | antineoplastic agent;
fibroblast growth factor receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 3alpha,12alpha-dihydroxy-4alpha-methylergosta-8,24(28)-dien-7,11-dione-26-oic acid | | 11-oxo steroid;
12alpha-hydroxy steroid;
3alpha-hydroxy steroid;
7-oxo steroid;
monocarboxylic acid;
secondary alpha-hydroxy ketone;
steroid acid | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 3alpha-hydroxy-4alpha-methylergosta-8,24(28)-dien-7,11-dione-26-oic acid | | 11-oxo steroid;
3alpha-hydroxy steroid;
7-oxo steroid;
monocarboxylic acid;
steroid acid | antineoplastic agent;
cholinergic antagonist;
metabolite;
serotonergic antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| chir 98014 | | aminopyrimidine;
C-nitro compound;
diaminopyridine;
dichlorobenzene;
imidazoles;
secondary amino compound | antineoplastic agent;
apoptosis inducer;
EC 2.7.11.26 (tau-protein kinase) inhibitor;
hypoglycemic agent;
tau aggregation inhibitor;
Wnt signalling activator | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gsk2656157 | | biaryl;
indoles;
methylpyridines;
organofluorine compound;
pyrrolopyrimidine;
tertiary carboxamide | antineoplastic agent;
EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor;
PERK inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| n-(2-(5-methoxy-2-oxo-2,3-dihydro-1h-indol-3-yl)ethyl)acetamide | | acetamides;
hydroxyindoles;
tryptamines | antineoplastic agent;
apoptosis inducer;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| coumermycin | | aromatic amide;
coumarins;
glycoside;
heteroarenecarboxylate ester;
pyrroles | antimicrobial agent;
antineoplastic agent;
bacterial metabolite;
DNA synthesis inhibitor;
Hsp90 inhibitor;
topoisomerase IV inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| lfm a13 | | aromatic amide;
dibromobenzene;
enamide;
enol;
nitrile;
secondary carboxamide | antineoplastic agent;
apoptosis inducer;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor;
EC 2.7.11.21 (polo kinase) inhibitor;
geroprotector;
platelet aggregation inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| AZD3463 | | aminopiperidine;
aminopyrimidine;
indoles;
monomethoxybenzene;
organochlorine compound;
secondary amino compound;
tertiary amino compound | antineoplastic agent;
apoptosis inducer;
autophagy inducer;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| calicheamicin gamma(1)i | | calicheamicin;
enediyne antibiotic;
organoiodine compound | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| asperfuranone | | 2-benzofurans;
cyclic ketone;
diol;
polyketide;
secondary alcohol;
tertiary alcohol;
tertiary alpha-hydroxy ketone | antineoplastic agent;
fungal metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ceritinib | | aminopyrimidine;
aromatic ether;
organochlorine compound;
piperidines;
secondary amino compound;
sulfone | antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pelabresib | | monochlorobenzenes;
organic heterotricyclic compound;
primary carboxamide | antineoplastic agent;
bromodomain-containing protein 4 inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| MK-8353 | | aromatic ether;
dihydropyridine;
indazoles;
methyl sulfide;
N-alkylpyrrolidine;
pyridines;
pyrrolidinecarboxamide;
secondary carboxamide;
tertiary carboxamide;
triazoles | antineoplastic agent;
apoptosis inducer;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gsk2879552 | | benzenes;
benzoic acids;
cyclopropanes;
monocarboxylic acid;
piperidines;
secondary amino compound;
tertiary amino compound | antineoplastic agent;
EC 1.14.99.66 (lysine-specific histone demethylase 1A) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ssr128129e | | organic sodium salt | antineoplastic agent;
fibroblast growth factor receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| aspergillide a | | bridged compound;
cyclic ether;
macrolide;
secondary alcohol | antineoplastic agent;
Aspergillus metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| capilliposide b | | alpha-L-arabinopyranoside;
bridged compound;
cyclic ether;
diol;
hexacyclic triterpenoid;
hexanoate ester;
lactol;
secondary alcohol;
tetrasaccharide derivative;
triterpenoid saponin | antineoplastic agent;
plant metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| brasilicardin a | | benzoate ester;
carbotricyclic compound;
diterpenoid;
N-acetyl-D-glucosaminide;
non-proteinogenic alpha-amino acid;
phenols | antimicrobial agent;
antineoplastic agent;
bacterial metabolite;
immunosuppressive agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| acp-196 | | aromatic amine;
benzamides;
imidazopyrazine;
pyridines;
pyrrolidinecarboxamide;
secondary carboxamide;
tertiary carboxamide;
ynone | antineoplastic agent;
apoptosis inducer;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| gsk343 | | aminopyridine;
indazoles;
N-alkylpiperazine;
N-arylpiperazine;
pyridone;
secondary carboxamide | antineoplastic agent;
apoptosis inducer;
EC 2.1.1.43 (enhancer of zeste homolog 2) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| myriaporone 3 | | beta-hydroxy ketone;
epoxide;
lactol;
oxanes;
primary alcohol;
secondary alcohol | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| GSK1059615 | | pyridines;
quinolines;
thiazolidinone | antineoplastic agent;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| osimertinib | | acrylamides;
aminopyrimidine;
biaryl;
indoles;
monomethoxybenzene;
secondary amino compound;
secondary carboxamide;
substituted aniline;
tertiary amino compound | antineoplastic agent;
epidermal growth factor receptor antagonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ivosidenib | | cyanopyridine;
monochlorobenzenes;
organofluorine compound;
pyrrolidin-2-ones;
secondary carboxamide;
tertiary carboxamide | antineoplastic agent;
EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| phleomycin d1 | | bi-1,3-thiazole;
chelate-forming peptide;
disaccharide derivative;
glycopeptide;
guanidines | antibacterial agent;
antifungal agent;
antimicrobial agent;
antineoplastic agent;
bacterial metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ly3009120 | | aminotoluene;
aromatic amine;
biaryl;
monofluorobenzenes;
phenylureas;
pyridopyrimidine;
secondary amino compound | antineoplastic agent;
apoptosis inducer;
autophagy inducer;
B-Raf inhibitor;
necroptosis inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pf-06463922 | | aminopyridine;
aromatic ether;
azamacrocycle;
benzamides;
cyclic ether;
monofluorobenzenes;
nitrile;
organic heterotetracyclic compound;
pyrazoles | antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| as 1842856 | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| physalin d | | 5alpha-hydroxy steroid;
6beta-hydroxy steroid;
cyclic ether;
enone;
lactone;
organic heteroheptacyclic compound;
physalin | antimalarial;
antimycobacterial drug;
antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| acarbose | | chondramide;
indoles;
organochlorine compound;
phenols | antineoplastic agent;
bacterial metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| sr9243 | | bromobenzenes;
sulfonamide;
sulfone | antineoplastic agent;
apoptosis inducer;
liver X receptor inverse agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| CCT251545 | | azaspiro compound;
chloropyridine;
pyrazoles | antineoplastic agent;
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor;
Wnt signalling inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| hg-9-91-01 | | aminopyrimidine;
dimethoxybenzene;
N-alkylpiperazine;
N-arylpiperazine;
phenylureas;
secondary amino compound | antineoplastic agent;
salt-inducible kinase 2 inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| cigb-300 | | heterodetic cyclic peptide;
polypeptide | angiogenesis modulating agent;
antineoplastic agent;
apoptosis inducer;
EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| chondramide d | | chondramide;
indoles;
phenols | antineoplastic agent;
bacterial metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| bassianolide | | cyclodepsipeptide;
cyclooctadepsipeptide | antineoplastic agent;
fungal metabolite;
insecticide | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| enasidenib | | 1,3,5-triazines;
aminopyridine;
aromatic amine;
organofluorine compound;
secondary amino compound;
tertiary alcohol | antineoplastic agent;
EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| BDA-366 | | anthraquinone;
epoxide;
secondary alcohol;
secondary amino compound;
tertiary amino compound | antineoplastic agent;
apoptosis inducer | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ebc-46 | | diester;
diterpenoid;
organic heteropentacyclic compound;
phorbol ester | antineoplastic agent;
plant metabolite;
protein kinase C agonist | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| THZ531 | | aminopyrimidine;
enamide;
indoles;
N-acylpiperidine;
organochlorine compound;
secondary amino compound;
secondary carboxamide | antineoplastic agent;
apoptosis inducer;
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| can 508 | | aromatic amine;
monoazo compound;
phenols;
pyrazoles | angiogenesis inhibitor;
antineoplastic agent;
apoptosis inducer;
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| levoleucovorin | | 5-formyltetrahydrofolic acid | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| rifampin | | cyclic ketal;
hydrazone;
N-iminopiperazine;
N-methylpiperazine;
rifamycins;
semisynthetic derivative;
zwitterion | angiogenesis inhibitor;
antiamoebic agent;
antineoplastic agent;
antitubercular agent;
DNA synthesis inhibitor;
EC 2.7.7.6 (RNA polymerase) inhibitor;
Escherichia coli metabolite;
geroprotector;
leprostatic drug;
neuroprotective agent;
pregnane X receptor agonist;
protein synthesis inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| azaguanine | | nucleobase analogue;
triazolopyrimidines | antimetabolite;
antineoplastic agent;
EC 2.4.2.1 (purine-nucleoside phosphorylase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pemetrexed | | 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 | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| tirapazamine | | aromatic amine;
benzotriazines;
N-oxide | antibacterial agent;
antineoplastic agent;
apoptosis inducer | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pyrazofurin | | C-glycosyl compound;
pyrazoles | antimetabolite;
antimicrobial agent;
antineoplastic agent;
EC 4.1.1.23 (orotidine-5'-phosphate decarboxylase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| MMP-9-IN-1 | | aromatic compound;
organic sulfide;
organofluorine compound;
pyrimidone;
secondary carboxamide | antineoplastic agent;
EC 3.4.24.35 (gelatinase B) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| hydrazinocurcumin | | aromatic ether;
olefinic compound;
polyphenol;
pyrazoles | angiogenesis modulating agent;
antineoplastic agent;
EC 2.3.1.48 (histone acetyltransferase) inhibitor;
EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 9-arabinofuranosylguanine | | beta-D-arabinoside;
purine nucleoside | antineoplastic agent;
DNA synthesis inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| undecylprodigiosin | | alkaloid;
aromatic ether;
tripyrrole | antibacterial agent;
antineoplastic agent;
apoptosis inducer;
bacterial metabolite;
biological pigment;
immunosuppressive agent;
radiosensitizing agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| ver 52296 | | aromatic amide;
isoxazoles;
monocarboxylic acid amide;
morpholines;
resorcinols | angiogenesis inhibitor;
antineoplastic agent;
Hsp90 inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| 2-hydroxy-3-(5-((morpholin-4-yl)methyl)pyridin-2-yl)-1h-indole-5-carbonitrile | | hydroxyindoles;
morpholines;
nitrile;
pyridines;
tertiary amino compound | antineoplastic agent;
apoptosis inducer;
EC 2.7.11.26 (tau-protein kinase) inhibitor;
tau aggregation inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| XL413 | | benzofuropyrimidine;
organochlorine compound;
pyrrolidines | antineoplastic agent;
EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| pp242 | | aromatic amine;
biaryl;
hydroxyindoles;
phenols;
primary amino compound;
pyrazolopyrimidine | antineoplastic agent;
mTOR inhibitor | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| marineosin a | | azaspiro compound;
ether;
macrocycle;
oxaspiro compound;
pyrroles | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| marineosin b | | azaspiro compound;
ether;
macrocycle;
oxaspiro compound;
pyrroles | antineoplastic agent;
metabolite | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |
| sotorasib | | acrylamides;
methylpyridines;
monofluorobenzenes;
N-acylpiperazine;
phenols;
pyridopyrimidine;
tertiary amino compound;
tertiary carboxamide | antineoplastic agent | 0 | 0 | | low | 0 | 0 | 0 | 0 | 0 | 0 |