Compounds > pi-1840
Page last updated: 2024-08-03 20:33:11

pi-1840

Description

PI-1840: has both antineoplastic and proteasome inhibitory activities; structure in first source [MeSH]

Cross-References

ID SourceID
PubMed CID56945245
CHEMBL ID2346855
SCHEMBL ID15504830
MeSH IDM000595056

Synonyms (26)

Synonym
S7462
CHEMBL2346855 ,
CS-3972
SCHEMBL15504830
1401223-22-0
n-isopropyl-2-(4-propylphenoxy)-n-((3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl)methyl)acetamide
AC-33081
HY-12286
pi-1840
AKOS027250751
HMS3653D07
bdbm50507079
NCGC00386343-01
SW219683-1
EX-A2519
pi1840
pi 1840
pi 1840;pi1840
BCP28597
SB19504
n-propan-2-yl-2-(4-propylphenoxy)-n-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide
AMY41336
CCG-268591
A922312
MS-26629
BGC22322

Protein Targets (11)

Potency Measurements

ProteinTaxonomyMeasurementAverage (mM)Bioassay(s)
cytochrome P450 family 3 subfamily A polypeptide 4Homo sapiens (human)Potency1.6933AID1645841
GVesicular stomatitis virusPotency2.1317AID1645842
cytochrome P450 2D6Homo sapiens (human)Potency18.9991AID1645840
Interferon betaHomo sapiens (human)Potency2.1317AID1645842
HLA class I histocompatibility antigen, B alpha chain Homo sapiens (human)Potency2.1317AID1645842
Inositol hexakisphosphate kinase 1Homo sapiens (human)Potency2.1317AID1645842
cytochrome P450 2C9, partialHomo sapiens (human)Potency2.1317AID1645842

Inhibition Measurements

ProteinTaxonomyMeasurementAverage (mM)Bioassay(s)
Proteasome subunit beta type-1Homo sapiens (human)IC5030.0000AID1532131; AID1675719
Proteasome subunit beta type-8Homo sapiens (human)IC5010.0000AID1532133
Proteasome subunit beta type-5Homo sapiens (human)IC500.0920AID1532129
Proteasome subunit beta type-2Homo sapiens (human)IC5030.0000AID1532132; AID1675718

Bioassays (25)

Assay IDTitleYearJournalArticle
AID1745854NCATS anti-infectives library activity on HEK293 viability as a counter-qHTS vs the C. elegans viability qHTS2023Disease models & mechanisms, 03-01, Volume: 16, Issue:3
ISSN: 1754-8411		In vivo quantitative high-throughput screening for drug discovery and comparative toxicology.
AID1346987P-glycoprotein substrates identified in KB-8-5-11 adenocarcinoma cell line, qHTS therapeutic library screen2019Molecular pharmacology, 11, Volume: 96, Issue:5
ISSN: 1521-0111		A High-Throughput Screen of a Library of Therapeutics Identifies Cytotoxic Substrates of P-glycoprotein.
AID1296008Cytotoxic Profiling of Annotated Libraries Using Quantitative High-Throughput Screening2020SLAS discovery : advancing life sciences R & D, 01, Volume: 25, Issue:1
ISSN: 2472-5560		Cytotoxic Profiling of Annotated and Diverse Chemical Libraries Using Quantitative High-Throughput Screening.
AID1745855NCATS anti-infectives library activity on the primary C. elegans qHTS viability assay2023Disease models & mechanisms, 03-01, Volume: 16, Issue:3
ISSN: 1754-8411		In vivo quantitative high-throughput screening for drug discovery and comparative toxicology.
AID1346986P-glycoprotein substrates identified in KB-3-1 adenocarcinoma cell line, qHTS therapeutic library screen2019Molecular pharmacology, 11, Volume: 96, Issue:5
ISSN: 1521-0111		A High-Throughput Screen of a Library of Therapeutics Identifies Cytotoxic Substrates of P-glycoprotein.
AID1347160Primary screen NINDS Rhodamine qHTS for Zika virus inhibitors2020Proceedings of the National Academy of Sciences of the United States of America, 12-08, Volume: 117, Issue:49
ISSN: 1091-6490		Therapeutic candidates for the Zika virus identified by a high-throughput screen for Zika protease inhibitors.
AID1347159Primary screen GU Rhodamine qHTS for Zika virus inhibitors: Unlinked NS2B-NS3 protease assay2020Proceedings of the National Academy of Sciences of the United States of America, 12-08, Volume: 117, Issue:49
ISSN: 1091-6490		Therapeutic candidates for the Zika virus identified by a high-throughput screen for Zika protease inhibitors.
AID1532133Inhibition of 20S immunoproteasome LMP7 (unknown origin) using Ac-ANW-AMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay2019European journal of medicinal chemistry, Jan-01, Volume: 161ISSN: 1768-3254Design, synthesis, and biological evaluation of novel phenol ether derivatives as non-covalent proteasome inhibitors.
AID737374Inhibition of trypsin-like activity of rabbit 20s proteasome beta2 subunit using Bz-Val-Gly-Arg-AMC as substrate after 1 hr by fluorescence assay2013Journal of medicinal chemistry, May-23, Volume: 56, Issue:10
ISSN: 1520-4804		Oxadiazole-isopropylamides as potent and noncovalent proteasome inhibitors.
AID1675717Antiproliferative activity against human MDA-MB-231 cells assessed as reduction in cell viability by SRB assay2020Bioorganic & medicinal chemistry letters, 11-01, Volume: 30, Issue:21
ISSN: 1464-3405		Design, synthesis and biological evaluation of triaryl compounds as novel 20S proteasome inhibitors.
AID737373Inhibition of postglutamyl-peptide-hydrolysis-like activity of rabbit 20s proteasome beta1 subunit using benzyloxycarbonyl Z-Leu-Leu-Glu-AMC as substrate after 1 hr by fluorescence assay2013Journal of medicinal chemistry, May-23, Volume: 56, Issue:10
ISSN: 1520-4804		Oxadiazole-isopropylamides as potent and noncovalent proteasome inhibitors.
AID1532134Antiproliferative activity against human HepG2 cells after 72 hrs by MTT assay2019European journal of medicinal chemistry, Jan-01, Volume: 161ISSN: 1768-3254Design, synthesis, and biological evaluation of novel phenol ether derivatives as non-covalent proteasome inhibitors.
AID1532138Antiproliferative activity against human MV4-11 cells after 72 hrs by MTS/PMS assay2019European journal of medicinal chemistry, Jan-01, Volume: 161ISSN: 1768-3254Design, synthesis, and biological evaluation of novel phenol ether derivatives as non-covalent proteasome inhibitors.
AID1675718Inhibition of trypsin-like activity of human 20S proteasome beta 22020Bioorganic & medicinal chemistry letters, 11-01, Volume: 30, Issue:21
ISSN: 1464-3405		Design, synthesis and biological evaluation of triaryl compounds as novel 20S proteasome inhibitors.
AID1675719Inhibition of caspase-like activity of human 20S proteasome beta 12020Bioorganic & medicinal chemistry letters, 11-01, Volume: 30, Issue:21
ISSN: 1464-3405		Design, synthesis and biological evaluation of triaryl compounds as novel 20S proteasome inhibitors.
AID1532132Inhibition of human trypsin-like activity of 20S constitutive proteasome using Z-VLR-AMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay2019European journal of medicinal chemistry, Jan-01, Volume: 161ISSN: 1768-3254Design, synthesis, and biological evaluation of novel phenol ether derivatives as non-covalent proteasome inhibitors.
AID1532135Antiproliferative activity against human HGC27 cells after 72 hrs by MTT assay2019European journal of medicinal chemistry, Jan-01, Volume: 161ISSN: 1768-3254Design, synthesis, and biological evaluation of novel phenol ether derivatives as non-covalent proteasome inhibitors.
AID1532131Inhibition of human caspase-like activity of 20S constitutive proteasome preincubated for 15 mins followed by substrate addition by fluorescence assay2019European journal of medicinal chemistry, Jan-01, Volume: 161ISSN: 1768-3254Design, synthesis, and biological evaluation of novel phenol ether derivatives as non-covalent proteasome inhibitors.
AID1532129Inhibition of human chymotrypsin-like activity of 20S constitutive proteasome using Suc-LLVY-AMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay2019European journal of medicinal chemistry, Jan-01, Volume: 161ISSN: 1768-3254Design, synthesis, and biological evaluation of novel phenol ether derivatives as non-covalent proteasome inhibitors.
AID1532127Stability in human liver microsomes assessed as drug degradation at 1 uM measured within 30 mins in presence of NADPH by LC-MS/MS analysis2019European journal of medicinal chemistry, Jan-01, Volume: 161ISSN: 1768-3254Design, synthesis, and biological evaluation of novel phenol ether derivatives as non-covalent proteasome inhibitors.
AID1532126Inhibition of human chymotrypsin-like activity of 20S constitutive proteasome at 10 uM using Suc-LLVY-AMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay relative to control2019European journal of medicinal chemistry, Jan-01, Volume: 161ISSN: 1768-3254Design, synthesis, and biological evaluation of novel phenol ether derivatives as non-covalent proteasome inhibitors.
AID737371Cytotoxicity against human MDA-MB-468 cells assessed as decrease in cell survival after 120 hrs by MTT assay2013Journal of medicinal chemistry, May-23, Volume: 56, Issue:10
ISSN: 1520-4804		Oxadiazole-isopropylamides as potent and noncovalent proteasome inhibitors.
AID1532136Antiproliferative activity against human RPMI8226 cells after 72 hrs by MTS/PMS assay2019European journal of medicinal chemistry, Jan-01, Volume: 161ISSN: 1768-3254Design, synthesis, and biological evaluation of novel phenol ether derivatives as non-covalent proteasome inhibitors.
AID737379Inhibition of chymotrypsin-like activity of rabbit 20s proteasome beta5 subunit using Suc-Leu-Leu-Val-Tyr-AMC as substrate after 1 hr by fluorescence assay2013Journal of medicinal chemistry, May-23, Volume: 56, Issue:10
ISSN: 1520-4804		Oxadiazole-isopropylamides as potent and noncovalent proteasome inhibitors.
AID1532137Antiproliferative activity against human MM1S cells after 72 hrs by MTS/PMS assay2019European journal of medicinal chemistry, Jan-01, Volume: 161ISSN: 1768-3254Design, synthesis, and biological evaluation of novel phenol ether derivatives as non-covalent proteasome inhibitors.

Research

Studies (9)

TimeframeStudies, This Drug (%)All Drugs %
pre-19900 (0.00)18.7374
1990's0 (0.00)18.2507
2000's0 (0.00)29.6817
2010's5 (55.56)24.3611
2020's4 (44.44)2.80

Study Types

Publication TypeThis drug (%)All Drugs (%)
Trials0 (0.00%)5.53%
Reviews0 (0.00%)6.00%
Case Studies0 (0.00%)4.05%
Observational0 (0.00%)0.25%
Other9 (100.00%)84.16%
SubstanceStudiesClassesRolesFirst YearLast YearAverage AgeRelationship StrengthTrialspre-19901990's2000's2010'spost-2020
aminolevulinic acid
1
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		202320231.0low000001
coumarin
1
coumarinsfluorescent dye;
human metabolite;
plant metabolite		202320231.0low000001
salicylic acid
1
monohydroxybenzoic acidalgal metabolite;
antifungal agent;
antiinfective agent;
EC 1.11.1.11 (L-ascorbate peroxidase) inhibitor;
keratolytic drug;
plant hormone;
plant metabolite		202320231.0low000001
thioctic acid
1
dithiolanes;
heterocyclic fatty acid;
thia fatty acid		fundamental metabolite;
geroprotector		202320231.0low000001
picolinic acid
1
pyridinemonocarboxylic acidhuman metabolite;
MALDI matrix material		202320231.0low000001
thiamine
1
primary alcohol;
vitamin B1		Escherichia coli metabolite;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite		202320231.0low000001
3-aminobenzamide
1
benzamides;
substituted aniline		EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor202320231.0low000001
pleconaril
1
202320231.0low000001
4-(2-aminoethyl)benzenesulfonylfluoride
1
202320231.0low000001
phenytoin
1
imidazolidine-2,4-dioneanticonvulsant;
drug allergen;
sodium channel blocker;
teratogenic agent		202320231.0low000001
acetazolamide
1
monocarboxylic acid amide;
sulfonamide;
thiadiazoles		anticonvulsant;
diuretic;
EC 4.2.1.1 (carbonic anhydrase) inhibitor		202320231.0low000001
alprenolol
1
secondary alcohol;
secondary amino compound		anti-arrhythmia drug;
antihypertensive agent;
beta-adrenergic antagonist;
sympatholytic agent		202320231.0low000001
amantadine
1
adamantanes;
primary aliphatic amine		analgesic;
antiparkinson drug;
antiviral drug;
dopaminergic agent;
NMDA receptor antagonist;
non-narcotic analgesic		202320231.0low000001
2-aminothiazole
1
1,3-thiazoles;
primary amino compound		202320231.0low000001
amodiaquine
1
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		202320231.0low000001
aspirin
1
benzoic acids;
phenyl acetates;
salicylates		anticoagulant;
antipyretic;
cyclooxygenase 1 inhibitor;
cyclooxygenase 2 inhibitor;
drug allergen;
EC 1.1.1.188 (prostaglandin-F synthase) inhibitor;
geroprotector;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug;
plant activator;
platelet aggregation inhibitor;
prostaglandin antagonist;
teratogenic agent		202320231.0low000001
baclofen
1
amino acid zwitterion;
gamma-amino acid;
monocarboxylic acid;
monochlorobenzenes;
primary amino compound		central nervous system depressant;
GABA agonist;
muscle relaxant		202320231.0low000001
benzamide
1
benzamides202320231.0low000001
camostat
1
benzoate ester;
carboxylic ester;
diester;
guanidines;
tertiary carboxamide		anti-inflammatory agent;
anticoronaviral agent;
antifibrinolytic drug;
antihypertensive agent;
antineoplastic agent;
antiviral agent;
serine protease inhibitor		202320231.0low000001
camphor, (+-)-isomer
1
bornane monoterpenoid;
cyclic monoterpene ketone		plant metabolite202320231.0low000001
candesartan
1
benzimidazolecarboxylic acid;
biphenylyltetrazole		angiotensin receptor antagonist;
antihypertensive agent;
environmental contaminant;
xenobiotic		202320231.0low000001
cetylpyridinium
1
pyridinium ion202320231.0low000001
chloroxylenol
1
monochlorobenzenes;
phenols		antiseptic drug;
disinfectant;
molluscicide		202320231.0low000001
chlorpromazine
1
organochlorine compound;
phenothiazines;
tertiary amine		anticoronaviral agent;
antiemetic;
dopaminergic antagonist;
EC 3.4.21.26 (prolyl oligopeptidase) inhibitor;
phenothiazine antipsychotic drug		202320231.0low000001
ciprofibrate
1
cyclopropanes;
monocarboxylic acid;
organochlorine compound		antilipemic drug202320231.0low000001
clomipramine
1
dibenzoazepineanticoronaviral agent;
antidepressant;
EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor;
serotonergic antagonist;
serotonergic drug;
serotonin uptake inhibitor		202320231.0low000001
danthron
1
dihydroxyanthraquinoneapoptosis inducer;
plant metabolite		202320231.0low000001
deferiprone
1
4-pyridonesiron chelator;
protective agent		202320231.0low000001
dipyridamole
1
piperidines;
pyrimidopyrimidine;
tertiary amino compound;
tetrol		adenosine phosphodiesterase inhibitor;
EC 3.5.4.4 (adenosine deaminase) inhibitor;
platelet aggregation inhibitor;
vasodilator agent		202320231.0low000001
disulfiram
1
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		202320231.0low000001
valproic acid
1
branched-chain fatty acid;
branched-chain saturated fatty acid		anticonvulsant;
antimanic drug;
EC 3.5.1.98 (histone deacetylase) inhibitor;
GABA agent;
neuroprotective agent;
psychotropic drug;
teratogenic agent		202320231.0low000001
doxazosin
1
aromatic amine;
benzodioxine;
monocarboxylic acid amide;
N-acylpiperazine;
N-arylpiperazine;
quinazolines		alpha-adrenergic antagonist;
antihyperplasia drug;
antihypertensive agent;
antineoplastic agent;
vasodilator agent		202320231.0low000001
ebselen
1
benzoselenazoleanti-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		202320231.0low000001
etidronate
1
1,1-bis(phosphonic acid)antineoplastic agent;
bone density conservation agent;
chelator		202320231.0low000001
2-hexyloxybenzamide
1
aromatic ether;
benzamides		antifungal agent202320231.0low000001
brl 42810
1
2-aminopurines;
acetate ester		antiviral drug;
prodrug		202320231.0low000001
fluphenazine
1
N-alkylpiperazine;
organofluorine compound;
phenothiazines		anticoronaviral agent;
dopaminergic antagonist;
phenothiazine antipsychotic drug		202320231.0low000001
fluorouracil
1
nucleobase analogue;
organofluorine compound		antimetabolite;
antineoplastic agent;
environmental contaminant;
immunosuppressive agent;
radiosensitizing agent;
xenobiotic		202320231.0low000001
gabexate
1
benzoate ester202320231.0low000001
glutaral
1
dialdehydecross-linking reagent;
disinfectant;
fixative		202320231.0low000001
fasudil
1
isoquinolines;
N-sulfonyldiazepane		antihypertensive agent;
calcium channel blocker;
EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor;
geroprotector;
neuroprotective agent;
nootropic agent;
vasodilator agent		202320231.0low000001
haloperidol
1
aromatic ketone;
hydroxypiperidine;
monochlorobenzenes;
organofluorine compound;
tertiary alcohol		antidyskinesia agent;
antiemetic;
dopaminergic antagonist;
first generation antipsychotic;
serotonergic antagonist		202320231.0low000001
miltefosine
1
phosphocholines;
phospholipid		anti-inflammatory agent;
anticoronaviral agent;
antifungal agent;
antineoplastic agent;
antiprotozoal drug;
apoptosis inducer;
immunomodulator;
protein kinase inhibitor		202320231.0low000001
hexylresorcinol
1
resorcinols202320231.0low000001
beta-thujaplicin
1
cyclic ketone;
enol;
monoterpenoid		antibacterial agent;
antifungal agent;
antineoplastic agent;
antiplasmodial drug;
plant metabolite		202320231.0low000001
hycanthone
1
thioxanthenesmutagen;
schistosomicide drug		202320231.0low000001
hydrochlorothiazide
1
benzothiadiazine;
organochlorine compound;
sulfonamide		antihypertensive agent;
diuretic;
environmental contaminant;
xenobiotic		202320231.0low000001
hydroxyurea
1
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		202320231.0low000001
ibuprofen
1
monocarboxylic acidantipyretic;
cyclooxygenase 1 inhibitor;
cyclooxygenase 2 inhibitor;
drug allergen;
environmental contaminant;
geroprotector;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug;
radical scavenger;
xenobiotic		202320231.0low000001
indomethacin
1
aromatic ether;
indole-3-acetic acids;
monochlorobenzenes;
N-acylindole		analgesic;
drug metabolite;
EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor;
environmental contaminant;
gout suppressant;
non-steroidal anti-inflammatory drug;
xenobiotic metabolite;
xenobiotic		202320231.0low000001
avapro
1
azaspiro compound;
biphenylyltetrazole		angiotensin receptor antagonist;
antihypertensive agent;
environmental contaminant;
xenobiotic		202320231.0low000001
itraconazole
1
piperazines202320231.0low000001
kojic acid
1
4-pyranones;
enol;
primary alcohol		Aspergillus metabolite;
EC 1.10.3.1 (catechol oxidase) inhibitor;
EC 1.10.3.2 (laccase) inhibitor;
EC 1.13.11.24 (quercetin 2,3-dioxygenase) inhibitor;
EC 1.14.18.1 (tyrosinase) inhibitor;
EC 1.4.3.3 (D-amino-acid oxidase) inhibitor;
NF-kappaB inhibitor;
skin lightening agent		202320231.0low000001
lapachol
1
202320231.0low000001
loperamide
1
monocarboxylic acid amide;
monochlorobenzenes;
piperidines;
tertiary alcohol		anticoronaviral agent;
antidiarrhoeal drug;
mu-opioid receptor agonist		202320231.0low000001
loratadine
1
benzocycloheptapyridine;
ethyl ester;
N-acylpiperidine;
organochlorine compound;
tertiary carboxamide		anti-allergic agent;
cholinergic antagonist;
geroprotector;
H1-receptor antagonist		202320231.0low000001
losartan
1
biphenylyltetrazole;
imidazoles		angiotensin receptor antagonist;
anti-arrhythmia drug;
antihypertensive agent;
endothelin receptor antagonist		202320231.0low000001
4-(dimethylamino)-n-(7-(hydroxyamino)-7-oxoheptyl)benzamide
1
benzamides;
hydroxamic acid;
secondary carboxamide;
tertiary amino compound		antineoplastic agent;
apoptosis inducer;
EC 3.5.1.98 (histone deacetylase) inhibitor		202320231.0low000001
mafenide
1
aromatic amine202320231.0low000001
methazolamide
1
sulfonamide;
thiadiazoles		202320231.0low000001
methocarbamol
1
aromatic ether;
carbamate ester;
secondary alcohol		202320231.0low000001
mitoxantrone
1
dihydroxyanthraquinoneanalgesic;
antineoplastic agent		202320231.0low000001
entinostat
1
benzamides;
carbamate ester;
primary amino compound;
pyridines;
substituted aniline		antineoplastic agent;
apoptosis inducer;
EC 3.5.1.98 (histone deacetylase) inhibitor		202320231.0low000001
ethylmaleimide
1
maleimidesanticoronaviral agent;
EC 1.3.1.8 [acyl-CoA dehydrogenase (NADP(+))] inhibitor;
EC 2.1.1.122 [(S)-tetrahydroprotoberberine N-methyltransferase] inhibitor;
EC 2.7.1.1 (hexokinase) inhibitor		202320231.0low000001
nabumetone
1
methoxynaphthalene;
methyl ketone		cyclooxygenase 2 inhibitor;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug;
prodrug		202320231.0low000001
nafamostat
1
benzoic acids;
guanidines		202320231.0low000001
nevirapine
1
cyclopropanes;
dipyridodiazepine		antiviral drug;
HIV-1 reverse transcriptase inhibitor		202320231.0low000001
omeprazole
1
aromatic ether;
benzimidazoles;
pyridines;
sulfoxide		202320231.0low000001
osalmide
1
organic molecular entity202320231.0low000001
oxethazaine
1
amino acid amide202320231.0low000001
palmidrol
1
endocannabinoid;
N-(long-chain-acyl)ethanolamine;
N-(saturated fatty acyl)ethanolamine		anti-inflammatory drug;
anticonvulsant;
antihypertensive agent;
neuroprotective agent		202320231.0low000001
papaverine
1
benzylisoquinoline alkaloid;
dimethoxybenzene;
isoquinolines		antispasmodic drug;
vasodilator agent		202320231.0low000001
pentoxifylline
1
oxopurine202320231.0low000001
perhexiline
1
piperidinescardiovascular drug202320231.0low000001
phenazopyridine
1
diaminopyridine;
monoazo compound		anticoronaviral agent;
carcinogenic agent;
local anaesthetic;
non-narcotic analgesic		202320231.0low000001
4-phenylbutyric acid
1
monocarboxylic acidantineoplastic agent;
apoptosis inducer;
EC 3.5.1.98 (histone deacetylase) inhibitor;
prodrug		202320231.0low000001
phenylmethylsulfonyl fluoride
1
acyl fluorideserine proteinase inhibitor202320231.0low000001
pimobendan
1
benzimidazoles;
pyridazinone		cardiotonic drug;
EC 3.1.4.* (phosphoric diester hydrolase) inhibitor;
vasodilator agent		202320231.0low000001
pj-34
1
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		202320231.0low000001
praziquantel
1
isoquinolines202320231.0low000001
probenecid
1
benzoic acids;
sulfonamide		uricosuric drug202320231.0low000001
probucol
1
dithioketal;
polyphenol		anti-inflammatory drug;
anticholesteremic drug;
antilipemic drug;
antioxidant;
cardiovascular drug		202320231.0low000001
promazine
1
phenothiazines;
tertiary amine		antiemetic;
dopaminergic antagonist;
EC 3.4.21.26 (prolyl oligopeptidase) inhibitor;
H1-receptor antagonist;
muscarinic antagonist;
phenothiazine antipsychotic drug;
serotonergic antagonist		202320231.0low000001
promethazine
1
phenothiazines;
tertiary amine		anti-allergic agent;
anticoronaviral agent;
antiemetic;
antipruritic drug;
H1-receptor antagonist;
local anaesthetic;
sedative		202320231.0low000001
propranolol
1
naphthalenes;
propanolamine;
secondary amine		anti-arrhythmia drug;
antihypertensive agent;
anxiolytic drug;
beta-adrenergic antagonist;
environmental contaminant;
human blood serum metabolite;
vasodilator agent;
xenobiotic		202320231.0low000001
rimantadine
1
alkylamine202320231.0low000001
rolipram
1
pyrrolidin-2-onesantidepressant;
EC 3.1.4.* (phosphoric diester hydrolase) inhibitor		202320231.0low000001
scriptaid
1
isoquinolines202320231.0low000001
sebacic acid
1
alpha,omega-dicarboxylic acid;
dicarboxylic fatty acid		human metabolite;
plant metabolite		202320231.0low000001
fenofibrate
1
benzochromenone;
delta-lactone;
naphtho-alpha-pyrone		platelet aggregation inhibitor;
Sir2 inhibitor		202320231.0low000001
imatinib
1
aromatic amine;
benzamides;
N-methylpiperazine;
pyridines;
pyrimidines		antineoplastic agent;
apoptosis inducer;
tyrosine kinase inhibitor		202320231.0low000001
suprofen
1
aromatic ketone;
monocarboxylic acid;
thiophenes		antirheumatic drug;
drug allergen;
EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug;
peripheral nervous system drug		202320231.0low000001
thalidomide
1
phthalimides;
piperidones		202320231.0low000001
ticlopidine
1
monochlorobenzenes;
thienopyridine		anticoagulant;
fibrin modulating drug;
hematologic agent;
P2Y12 receptor antagonist;
platelet aggregation inhibitor		202320231.0low000001
triamterene
1
pteridinesdiuretic;
sodium channel blocker		202320231.0low000001
trifluoperazine
1
N-alkylpiperazine;
N-methylpiperazine;
organofluorine compound;
phenothiazines		antiemetic;
calmodulin antagonist;
dopaminergic antagonist;
EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor;
EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor;
phenothiazine antipsychotic drug		202320231.0low000001
triflupromazine
1
organofluorine compound;
phenothiazines;
tertiary amine		anticoronaviral agent;
antiemetic;
dopaminergic antagonist;
first generation antipsychotic		202320231.0low000001
trigonelline
1
alkaloid;
iminium betaine		food component;
human urinary metabolite;
plant metabolite		202320231.0low000001
trimethobenzamide
1
benzamides;
tertiary amino compound		antiemetic202320231.0low000001
trimethoprim
1
aminopyrimidine;
methoxybenzenes		antibacterial drug;
diuretic;
drug allergen;
EC 1.5.1.3 (dihydrofolate reductase) inhibitor;
environmental contaminant;
xenobiotic		202320231.0low000001
tyrphostin a9
1
alkylbenzenegeroprotector202320231.0low000001
delavirdine
1
aminopyridine;
indolecarboxamide;
N-acylpiperazine;
sulfonamide		antiviral drug;
HIV-1 reverse transcriptase inhibitor		202320231.0low000001
vesnarinone
1
organic molecular entity202320231.0low000001
idoxuridine
1
organoiodine compound;
pyrimidine 2'-deoxyribonucleoside		antiviral drug;
DNA synthesis inhibitor		202320231.0low000001
chloramphenicol
1
C-nitro compound;
carboxamide;
diol;
organochlorine compound		antibacterial drug;
antimicrobial agent;
Escherichia coli metabolite;
geroprotector;
Mycoplasma genitalium metabolite;
protein synthesis inhibitor		202320231.0low000001
lysine
1
aspartate family amino acid;
L-alpha-amino acid zwitterion;
L-alpha-amino acid;
lysine;
organic molecular entity;
proteinogenic amino acid		algal metabolite;
anticonvulsant;
Escherichia coli metabolite;
human metabolite;
micronutrient;
mouse metabolite;
nutraceutical;
plant metabolite;
Saccharomyces cerevisiae metabolite		202320231.0low000001
phenylethyl alcohol
1
benzenes;
primary alcohol		Aspergillus metabolite;
fragrance;
plant growth retardant;
plant metabolite;
Saccharomyces cerevisiae metabolite		202320231.0low000001
zoxazolamine
1
benzoxazole202320231.0low000001
cycloheximide
1
antibiotic fungicide;
cyclic ketone;
dicarboximide;
piperidine antibiotic;
piperidones;
secondary alcohol		anticoronaviral agent;
bacterial metabolite;
ferroptosis inhibitor;
neuroprotective agent;
protein synthesis inhibitor		202320231.0low000001
ficusin
1
psoralensplant metabolite202320231.0low000001
tubercidin
1
antibiotic antifungal agent;
N-glycosylpyrrolopyrimidine;
ribonucleoside		antimetabolite;
antineoplastic agent;
bacterial metabolite		202320231.0low000001
trifluridine
1
nucleoside analogue;
organofluorine compound;
pyrimidine 2'-deoxyribonucleoside		antimetabolite;
antineoplastic agent;
antiviral drug;
EC 2.1.1.45 (thymidylate synthase) inhibitor		202320231.0low000001
9,10-anthraquinone
1
anthraquinone202320231.0low000001
salicylanilide
1
benzanilide fungicide;
salicylamides;
salicylanilides		202320231.0low000001
gramine
1
aminoalkylindole;
indole alkaloid;
tertiary amino compound		antibacterial agent;
antiviral agent;
plant metabolite;
serotonergic antagonist		202320231.0low000001
aminacrine
1
aminoacridines;
primary amino compound		acid-base indicator;
antiinfective agent;
antiseptic drug;
fluorescent dye;
MALDI matrix material;
mutagen		202320231.0low000001
methyl gallate
1
gallate esteranti-inflammatory agent;
antioxidant;
plant metabolite		202320231.0low000001
monobenzone
1
benzyl etherallergen;
dermatologic drug;
melanin synthesis inhibitor		202320231.0low000001
ditiocarb
1
dithiocarbamic acidschelator;
copper chelator		202320231.0low000001
catechin
1
catechinantioxidant;
plant metabolite		202320231.0low000001
azacitidine
1
N-glycosyl-1,3,5-triazine;
nucleoside analogue		antineoplastic agent202320231.0low000001
lucanthone
1
thioxanthenesadjuvant;
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		202320231.0low000001
cepharanthine
1
bisbenzylisoquinoline alkaloid;
isoquinolines		202320231.0low000001
aloe emodin
1
aromatic primary alcohol;
dihydroxyanthraquinone		antineoplastic agent;
plant metabolite		202320231.0low000001
chrysophanic acid
1
dihydroxyanthraquinoneanti-inflammatory agent;
antiviral agent;
plant metabolite		202320231.0low000001
emetine
1
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		202320231.0low000001
osthol
1
botanical anti-fungal agent;
coumarins		metabolite202320231.0low000001
flavanone
1
flavanones202320231.0low000001
phloretic acid
1
hydroxy monocarboxylic acidplant metabolite202320231.0low000001
oleanolic acid
1
hydroxy monocarboxylic acid;
pentacyclic triterpenoid		plant metabolite202320231.0low000001
angelicin
1
furanocoumarin202320231.0low000001
diperodon
1
carbamate ester202320231.0low000001
megestrol acetate
1
20-oxo steroid;
3-oxo-Delta(4) steroid;
acetate ester;
steroid ester		antineoplastic agent;
appetite enhancer;
contraceptive drug;
progestin;
synthetic oral contraceptive		202320231.0low000001
acetylcysteine
1
acetylcysteine;
L-cysteine derivative;
N-acetyl-L-amino acid		antidote to paracetamol poisoning;
antiinfective agent;
antioxidant;
antiviral drug;
ferroptosis inhibitor;
geroprotector;
human metabolite;
mucolytic;
radical scavenger;
vulnerary		202320231.0low000001
hydroxychloroquine sulfate
1
202320231.0low000001
ethambutol
1
ethanolamines;
ethylenediamine derivative		antitubercular agent;
environmental contaminant;
xenobiotic		202320231.0low000001
metformin hydrochloride
1
hydrochlorideenvironmental contaminant;
hypoglycemic agent;
xenobiotic		202320231.0low000001
antimycin a
1
benzamides;
formamides;
macrodiolide;
phenols		antifungal agent;
mitochondrial respiratory-chain inhibitor;
piscicide		202320231.0low000001
5,5'-dimethyl-2,2'-bipyridyl
1
bipyridines202320231.0medium000001
dichlorobenzyl alcohol
1
benzyl alcohols;
dichlorobenzene		antiseptic drug202320231.0low000001
stavudine
1
dihydrofuran;
nucleoside analogue;
organic molecular entity		antimetabolite;
antiviral agent;
EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor		202320231.0low000001
dideoxyadenosine
1
adenosines;
purine 2',3'-dideoxyribonucleoside		EC 3.5.4.4 (adenosine deaminase) inhibitor;
EC 4.6.1.1 (adenylate cyclase) inhibitor		202320231.0low000001
vidarabine
1
beta-D-arabinoside;
purine nucleoside		antineoplastic agent;
bacterial metabolite;
nucleoside antibiotic		202320231.0low000001
3-deazaadenosine
1
202320231.0low000001
zalcitabine
1
pyrimidine 2',3'-dideoxyribonucleosideantimetabolite;
antiviral drug;
HIV-1 reverse transcriptase inhibitor		202320231.0low000001
ancitabine
1
diol;
organic heterotricyclic compound		antimetabolite;
antineoplastic agent;
prodrug		202320231.0low000001
chloropyramine
1
aminopyridine202320231.0low000001
levamisole
1
6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazoleantinematodal drug;
antirheumatic drug;
EC 3.1.3.1 (alkaline phosphatase) inhibitor;
immunological adjuvant;
immunomodulator		202320231.0low000001
n'-nitrosonornicotine
1
pyridines;
pyrrolidines		202320231.0low000001
daunorubicin
1
aminoglycoside antibiotic;
anthracycline;
p-quinones;
tetracenequinones		antineoplastic agent;
bacterial metabolite		202320231.0low000001
zidovudine
1
azide;
pyrimidine 2',3'-dideoxyribonucleoside		antimetabolite;
antiviral drug;
HIV-1 reverse transcriptase inhibitor		202320231.0low000001
ribavirin
1
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		202320231.0low000001
pyridoxal phosphate
1
pyridinecarbaldehyde202320231.0medium000001
nitazoxanide
1
benzamides;
carboxylic ester		202320231.0low000001
captopril
1
alkanethiol;
L-proline derivative;
N-acylpyrrolidine;
pyrrolidinemonocarboxylic acid		antihypertensive agent;
EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor		202320231.0low000001
oltipraz
1
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		202320231.0low000001
fiacitabine
1
202320231.0low000001
ranolazine
1
aromatic amide;
monocarboxylic acid amide;
monomethoxybenzene;
N-alkylpiperazine;
secondary alcohol		202320231.0low000001
brequinar
1
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		202320231.0low000001
imiquimod
1
imidazoquinolineantineoplastic agent;
interferon inducer		202320231.0low000001
adefovir
1
6-aminopurines;
ether;
phosphonic acids		antiviral drug;
DNA synthesis inhibitor;
drug metabolite;
HIV-1 reverse transcriptase inhibitor;
nephrotoxic agent		202320231.0low000001
cidofovir anhydrous
1
phosphonic acids;
pyrimidone		anti-HIV agent;
antineoplastic agent;
antiviral drug;
photosensitizing agent		202320231.0low000001
celgosivir
1
202320231.0low000001
gemcitabine
1
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		202320231.0low000001
lamivudine
1
monothioacetal;
nucleoside analogue;
oxacycle;
primary alcohol		allergen;
anti-HBV agent;
antiviral drug;
EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor;
HIV-1 reverse transcriptase inhibitor;
prodrug		202320231.0low000001
valsartan
1
biphenylyltetrazole;
monocarboxylic acid amide;
monocarboxylic acid		angiotensin receptor antagonist;
antihypertensive agent;
environmental contaminant;
xenobiotic		202320231.0low000001
zanamivir
1
guanidinesantiviral agent;
EC 3.2.1.18 (exo-alpha-sialidase) inhibitor		202320231.0low000001
adefovir dipivoxil
1
6-aminopurines;
carbonate ester;
ether;
organic phosphonate		antiviral drug;
DNA synthesis inhibitor;
HIV-1 reverse transcriptase inhibitor;
nephrotoxic agent;
prodrug		202320231.0low000001
emtricitabine
1
monothioacetal;
nucleoside analogue;
organofluorine compound;
pyrimidone		antiviral drug;
HIV-1 reverse transcriptase inhibitor		202320231.0low000001
octyl gallate
1
gallate esterfood antioxidant;
hypoglycemic agent;
plant metabolite		202320231.0low000001
efavirenz
1
acetylenic compound;
benzoxazine;
cyclopropanes;
organochlorine compound;
organofluorine compound		antiviral drug;
HIV-1 reverse transcriptase inhibitor		202320231.0low000001
nelfinavir
1
aryl sulfide;
benzamides;
organic heterobicyclic compound;
phenols;
secondary alcohol;
tertiary amino compound		antineoplastic agent;
HIV protease inhibitor		202320231.0low000001
betulinic acid
1
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		202320231.0low000001
arctigenin
1
lignan202320231.0low000001
baicalin
1
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		202320231.0low000001
plerixafor
1
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		202320231.0low000001
amprenavir
1
carbamate ester;
sulfonamide;
tetrahydrofuryl ester		antiviral drug;
HIV protease inhibitor		202320231.0low000001
oseltamivir
1
acetamides;
amino acid ester;
cyclohexenecarboxylate ester;
primary amino compound		antiviral drug;
EC 3.2.1.18 (exo-alpha-sialidase) inhibitor;
environmental contaminant;
prodrug;
xenobiotic		202320231.0low000001
epigallocatechin gallate
1
flavans;
gallate ester;
polyphenol		antineoplastic agent;
antioxidant;
apoptosis inducer;
geroprotector;
Hsp90 inhibitor;
neuroprotective agent;
plant metabolite		202320231.0low000001
1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose
1
gallate ester;
galloyl beta-D-glucose		anti-inflammatory agent;
antineoplastic agent;
geroprotector;
hepatoprotective agent;
plant metabolite;
radiation protective agent;
radical scavenger		202320231.0low000001
cephalotaxine
1
benzazepine alkaloid fundamental parent;
benzazepine alkaloid;
cyclic acetal;
enol ether;
organic heteropentacyclic compound;
secondary alcohol;
tertiary amino compound		202320231.0medium000001
desipramine hydrochloride
1
hydrochloridedrug allergen202320231.0low000001
mefloquine hydrochloride
1
hydrochloride202320231.0low000001
aloxistatin
1
epoxide;
ethyl ester;
L-leucine derivative;
monocarboxylic acid amide		anticoronaviral agent;
cathepsin B inhibitor		202320231.0low000001
propazole
1
benzimidazoles202320231.0low000001
prulifloxacin
1
fluoroquinolone antibiotic;
quinolone antibiotic		202320231.0low000001
telmisartan
1
benzimidazoles;
biphenyls;
carboxybiphenyl		angiotensin receptor antagonist;
antihypertensive agent;
EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor;
environmental contaminant;
xenobiotic		202320231.0low000001
bergenin
1
trihydroxybenzoic acidmetabolite202320231.0low000001
zoledronic acid
1
1,1-bis(phosphonic acid);
imidazoles		bone density conservation agent202320231.0low000001
artemisinin
1
organic peroxide;
sesquiterpene lactone		antimalarial;
plant metabolite		202320231.0low000001
brinzolamide
1
sulfonamide;
thienothiazine		antiglaucoma drug;
EC 4.2.1.1 (carbonic anhydrase) inhibitor		202320231.0low000001
dipropylacetamide
1
fatty amidegeroprotector;
metabolite;
teratogenic agent		202320231.0low000001
oxprenolol hydrochloride
1
202320231.0low000001
opipramol hydrochloride
1
202320231.0low000001
moroxydine
1
biguanides202320231.0low000001
thioxolone
1
benzoxathioleantiseborrheic202320231.0low000001
honokiol
1
biphenyls202320231.0low000001
nobiletin
1
methoxyflavoneantineoplastic agent;
plant metabolite		202320231.0low000001
lycorine
1
indolizidine alkaloidanticoronaviral agent;
antimalarial;
plant metabolite;
protein synthesis inhibitor		202320231.0low000001
leupeptin
1
aldehyde;
tripeptide		bacterial metabolite;
calpain inhibitor;
cathepsin B inhibitor;
EC 3.4.21.4 (trypsin) inhibitor;
serine protease inhibitor		202320231.0low000001
tetrandrine
1
bisbenzylisoquinoline alkaloid;
isoquinolines		202320231.0low000001
calpeptin
1
amino acid amide202320231.0low000001
fangchinoline
1
aromatic ether;
bisbenzylisoquinoline alkaloid;
macrocycle		anti-HIV-1 agent;
anti-inflammatory agent;
antineoplastic agent;
antioxidant;
neuroprotective agent;
plant metabolite		202320231.0low000001
maslinic acid
1
dihydroxy monocarboxylic acid;
pentacyclic triterpenoid		anti-inflammatory agent;
antineoplastic agent;
antioxidant;
plant metabolite		202320231.0low000001
atovaquone
1
hydroxy-1,2-naphthoquinone202320231.0low000001
loganin
1
beta-D-glucoside;
cyclopentapyran;
enoate ester;
iridoid monoterpenoid;
methyl ester;
monosaccharide derivative;
secondary alcohol		anti-inflammatory agent;
EC 3.1.1.7 (acetylcholinesterase) inhibitor;
EC 3.2.1.20 (alpha-glucosidase) inhibitor;
EC 3.4.23.46 (memapsin 2) inhibitor;
neuroprotective agent;
plant metabolite		202320231.0low000001
moexipril
1
peptide202320231.0low000001
aucubin
1
organic molecular entitymetabolite202320231.0low000001
catalpol
1
organic molecular entitymetabolite202320231.0low000001
lekoptin
1
2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile202320231.0low000001
n-methyladenosine
1
methyladenosine202320231.0low000001
sivelestat
1
N-acylglycine;
pivalate ester		202320231.0low000001
pyronaridine
1
aminoquinoline202320231.0low000001
geniposide
1
terpene glycoside202320231.0low000001
daidzin
1
7-hydroxyisoflavones 7-O-beta-D-glucoside;
hydroxyisoflavone;
monosaccharide derivative		plant metabolite202320231.0low000001
sophocarpine
1
202320231.0low000001
marimastat
1
hydroxamic acid;
secondary carboxamide		antineoplastic agent;
matrix metalloproteinase inhibitor		202320231.0low000001
elacridar
1
202320231.0low000001
celastrol
1
monocarboxylic acid;
pentacyclic triterpenoid		anti-inflammatory drug;
antineoplastic agent;
antioxidant;
EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor;
Hsp90 inhibitor;
metabolite		202320231.0low000001
n-(n-(3-carboxyoxirane-2-carbonyl)leucyl)isoamylamine
1
leucine derivative202320231.0low000001
vadimezan
1
monocarboxylic acid;
xanthones		antineoplastic agent202320231.0low000001
e 64
1
dicarboxylic acid monoamide;
epoxy monocarboxylic acid;
guanidines;
L-leucine derivative;
zwitterion		antimalarial;
antiparasitic agent;
protease inhibitor		202320231.0low000001
umifenovir
1
indolyl carboxylic acid202320231.0low000001
safinamide
1
amino acid amide202320231.0low000001
ilomastat
1
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		202320231.0low000001
atazanavir
1
carbohydrazideantiviral drug;
HIV protease inhibitor		202320231.0low000001
vx 497
1
202320231.0low000001
bcx 1812
1
3-hydroxy monocarboxylic acid;
acetamides;
cyclopentanols;
guanidines		antiviral drug;
EC 3.2.1.18 (exo-alpha-sialidase) inhibitor		202320231.0low000001
naproxen
1
methoxynaphthalene;
monocarboxylic acid		antipyretic;
cyclooxygenase 1 inhibitor;
cyclooxygenase 2 inhibitor;
drug allergen;
environmental contaminant;
gout suppressant;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug;
xenobiotic		202320231.0low000001
olmesartan
1
biphenylyltetrazoleangiotensin receptor antagonist;
antihypertensive agent		202320231.0low000001
telbivudine
1
pyrimidine 2'-deoxyribonucleosideantiviral drug;
EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor		202320231.0low000001
celastrol methyl ester
1
carboxylic ester202320231.0low000001
resiquimod
1
imidazoquinoline202320231.0low000001
tanshinone ii a
1
abietane diterpenoid202320231.0low000001
anacardic acid
1
hydroxy monocarboxylic acid;
hydroxybenzoic acid		anti-inflammatory agent;
antibacterial agent;
anticoronaviral agent;
apoptosis inducer;
EC 2.3.1.48 (histone acetyltransferase) inhibitor;
EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor;
neuroprotective agent;
plant metabolite		202320231.0low000001
migalastat
1
piperidines202320231.0low000001
erlotinib
1
aromatic ether;
quinazolines;
secondary amino compound;
terminal acetylenic compound		antineoplastic agent;
epidermal growth factor receptor antagonist;
protein kinase inhibitor		202320231.0low000001
limonin
1
epoxide;
furans;
hexacyclic triterpenoid;
lactone;
limonoid;
organic heterohexacyclic compound		inhibitor;
metabolite;
volatile oil component		202320231.0low000001
scutellarin
1
glucosiduronic acid;
glycosyloxyflavone;
monosaccharide derivative;
trihydroxyflavone		antineoplastic agent;
proteasome inhibitor		202320231.0low000001
etravirine
1
aminopyrimidine;
aromatic ether;
dinitrile;
organobromine compound		antiviral agent;
HIV-1 reverse transcriptase inhibitor		202320231.0low000001
chelidonine
1
alkaloid antibiotic;
alkaloid fundamental parent;
benzophenanthridine alkaloid		202320231.0low000001
4-n-butylresorcinol
1
resorcinols202320231.0low000001
darunavir
1
carbamate ester;
furofuran;
sulfonamide		antiviral drug;
HIV protease inhibitor		202320231.0low000001
dapivirine
1
202320231.0low000001
nsc 74859
1
amidobenzoic acid;
monohydroxybenzoic acid;
tosylate ester		STAT3 inhibitor202320231.0low000001
berbamine
1
bisbenzylisoquinoline alkaloid;
isoquinolines		202320231.0low000001
u-104
1
202320231.0low000001
7-hydroxy-5-methyl-2-(2-oxopropyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-1-benzopyran-4-one
1
glycoside202320231.0medium000001
bortezomib
1
amino acid amide;
L-phenylalanine derivative;
pyrazines		antineoplastic agent;
antiprotozoal drug;
protease inhibitor;
proteasome inhibitor		202320231.0low000001
ritonavir
1
1,3-thiazoles;
carbamate ester;
carboxamide;
L-valine derivative;
ureas		antiviral drug;
environmental contaminant;
HIV protease inhibitor;
xenobiotic		202320231.0low000001
tizoxanide
1
salicylamides202320231.0low000001
arbutin
1
beta-D-glucoside;
monosaccharide derivative		Escherichia coli metabolite;
plant metabolite		202320231.0low000001
quinidine
1
cinchona alkaloidalpha-adrenergic antagonist;
anti-arrhythmia drug;
antimalarial;
drug allergen;
EC 1.14.13.181 (13-deoxydaunorubicin hydroxylase) inhibitor;
EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor;
muscarinic antagonist;
P450 inhibitor;
potassium channel blocker;
sodium channel blocker		202320231.0low000001
conessine
1
steroid alkaloid;
tertiary amino compound		antibacterial agent;
antimalarial;
H3-receptor antagonist;
plant metabolite		202320231.0low000001
saquinavir
1
L-asparagine derivative;
quinolines		antiviral drug;
HIV protease inhibitor		202320231.0low000001
abacavir
1
2,6-diaminopurinesantiviral drug;
drug allergen;
HIV-1 reverse transcriptase inhibitor		202320231.0low000001
linezolid
1
acetamides;
morpholines;
organofluorine compound;
oxazolidinone		antibacterial drug;
protein synthesis inhibitor		202320231.0low000001
cephaelin
1
pyridoisoquinoline202320231.0low000001
(-)-usnic acid
1
usnic acidEC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor202320231.0medium000001
acetylleucyl-leucyl-norleucinal
1
aldehyde;
tripeptide		cysteine protease inhibitor202320231.0low000001
resveratrol
1
resveratrolantioxidant;
phytoalexin;
plant metabolite;
quorum sensing inhibitor;
radical scavenger		202320231.0low000001
tacrolimus
1
macrolide lactambacterial metabolite;
immunosuppressive agent		202320231.0low000001
lycopene
1
acyclic caroteneantioxidant;
plant metabolite		202320231.0low000001
zithromax
1
macrolide antibioticantibacterial drug;
environmental contaminant;
xenobiotic		202320231.0low000001
roflumilast
1
aromatic ether;
benzamides;
chloropyridine;
cyclopropanes;
organofluorine compound		anti-asthmatic drug;
phosphodiesterase IV inhibitor		202320231.0low000001
L-cycloserine
1
4-amino-1,2-oxazolidin-3-oneanti-HIV agent;
anticonvulsant;
EC 2.3.1.50 (serine C-palmitoyltransferase) inhibitor		202320231.0low000001
h 89
1
N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide202320231.0low000001
bevirimat
1
dicarboxylic acid monoester;
monocarboxylic acid;
pentacyclic triterpenoid		HIV-1 maturation inhibitor;
metabolite		202320231.0low000001
benzyloxycarbonylleucyl-leucyl-leucine aldehyde
1
amino aldehyde;
carbamate ester;
tripeptide		proteasome inhibitor202320231.0low000001
tenofovir
1
nucleoside analogue;
phosphonic acids		antiviral drug;
drug metabolite;
HIV-1 reverse transcriptase inhibitor		202320231.0low000001
posaconazole
1
aromatic ether;
conazole antifungal drug;
N-arylpiperazine;
organofluorine compound;
oxolanes;
triazole antifungal drug;
triazoles		trypanocidal drug202320231.0low000001
gw 257406x
1
202320231.0low000001
shikonin
1
hydroxy-1,4-naphthoquinone202320231.0low000001
4,4-difluoro-N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-1-cyclohexanecarboxamide
1
tropane alkaloid202320231.0medium000001
cmx 001
1
202320231.0low000001
amd 8664
1
202320231.0medium000001
bay 41-4109
1
202320231.0low000001
bay 57-1293
1
202320231.0low000001
2'-c-methylcytidine
1
202320231.0low000001
isoxanthohumol
1
flavanones202320231.0low000001
4-(4-chloro-2-methylphenoxy)-n-hydroxybutanamide
1
aromatic ether202320231.0low000001
mecarbinate
1
202320231.0low000001
acetyl-aspartyl-glutamyl-valyl-aspartal
1
tetrapeptideprotease inhibitor202320231.0low000001
octotropine methylbromide
1
202320231.0low000001
mercaptopurine
1
aryl thiol;
purines;
thiocarbonyl compound		anticoronaviral agent;
antimetabolite;
antineoplastic agent		202320231.0low000001
jrf 12
1
202320231.0low000001
3,4'-dihydroxyflavone
1
202320231.0medium000001
3-(3,4-dimethoxyphenyl)propenoic acid
1
methoxycinnamic acid202320231.0low000001
isoferulic acid
1
ferulic acidsantioxidant;
biomarker;
metabolite		202320231.0low000001
cyclouridine
1
202320231.0medium000001
curcumin
1
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		202320231.0low000001
zucapsaicin
1
methoxybenzenes;
phenols		202320231.0low000001
nbd 556
1
202320231.0low000001
thioguanine anhydrous
1
2-aminopurinesanticoronaviral agent;
antimetabolite;
antineoplastic agent		202320231.0low000001
4,5,6,7-tetrachloroindan-1,3-dione
1
202320231.0high000001
srpin340
1
202320231.0low000001
pr-619
1
202320231.0medium000001
p5091
1
202320231.0low000001
trovirdine
1
202320231.0low000001
fti 277
1
202320231.0high000001
u 0126
1
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		202320231.0low000001
vicriviroc
1
(trifluoromethyl)benzenes202320231.0low000001
telaprevir
1
cyclopentapyrrole;
cyclopropanes;
oligopeptide;
pyrazines		antiviral drug;
hepatitis C protease inhibitor;
peptidomimetic		202320231.0low000001
orlistat
1
beta-lactone;
carboxylic ester;
formamides;
L-leucine derivative		anti-obesity agent;
bacterial metabolite;
EC 2.3.1.85 (fatty acid synthase) inhibitor;
EC 3.1.1.3 (triacylglycerol lipase) inhibitor		202320231.0low000001
dasatinib
1
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		202320231.0low000001
yya-021
1
202320231.0medium000001
sb 415286
1
C-nitro compound;
maleimides;
monochlorobenzenes;
phenols;
secondary amino compound;
substituted aniline		antioxidant;
apoptosis inducer;
EC 2.7.11.26 (tau-protein kinase) inhibitor;
neuroprotective agent		202320231.0low000001
sitagliptin
1
triazolopyrazine;
trifluorobenzene		EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor;
environmental contaminant;
hypoglycemic agent;
serine proteinase inhibitor;
xenobiotic		202320231.0low000001
tak-220
1
202320231.0medium000001
jtk-303
1
aromatic ether;
monochlorobenzenes;
organofluorine compound;
quinolinemonocarboxylic acid;
quinolone		HIV-1 integrase inhibitor202320231.0low000001
nbd 557
1
202320231.0medium000001
5'-o-caffeoylquinic acid
1
cinnamate ester;
cyclitol carboxylic acid		plant metabolite202320231.0medium000001
luteolin-7-glucoside
1
beta-D-glucoside;
glycosyloxyflavone;
monosaccharide derivative;
trihydroxyflavone		antioxidant;
plant metabolite		202320231.0low000001
cyclosporine
1
202320231.0low000001
harmine
1
harmala alkaloidanti-HIV agent;
EC 1.4.3.4 (monoamine oxidase) inhibitor;
metabolite		202320231.0low000001
eprosartan
1
dicarboxylic acid;
imidazoles;
thiophenes		angiotensin receptor antagonist;
antihypertensive agent;
environmental contaminant;
xenobiotic		202320231.0low000001
mycophenolate mofetil
1
carboxylic ester;
ether;
gamma-lactone;
phenols;
tertiary amino compound		anticoronaviral agent;
EC 1.1.1.205 (IMP dehydrogenase) inhibitor;
immunosuppressive agent;
prodrug		202320231.0low000001
entacapone
1
2-nitrophenols;
catechols;
monocarboxylic acid amide;
nitrile		antidyskinesia agent;
antiparkinson drug;
central nervous system drug;
EC 2.1.1.6 (catechol O-methyltransferase) inhibitor		202320231.0low000001
amentoflavone
1
biflavonoid;
hydroxyflavone;
ring assembly		angiogenesis inhibitor;
antiviral agent;
cathepsin B inhibitor;
P450 inhibitor;
plant metabolite		202320231.0low000001
baicalein
1
trihydroxyflavoneangiogenesis 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		202320231.0low000001
genkwanin
1
dihydroxyflavone;
monomethoxyflavone		metabolite202320231.0low000001
hyperoside
1
beta-D-galactoside;
monosaccharide derivative;
quercetin O-glycoside;
tetrahydroxyflavone		hepatoprotective agent;
plant metabolite		202320231.0low000001
mangostin
1
aromatic ether;
phenols;
xanthones		antimicrobial agent;
antineoplastic agent;
antioxidant;
plant metabolite		202320231.0low000001
3-methylquercetin
1
7-hydroxyflavonol;
monomethoxyflavone;
tetrahydroxyflavone		anticoagulant;
EC 1.14.18.1 (tyrosinase) inhibitor;
metabolite		202320231.0low000001
kaempferide
1
7-hydroxyflavonol;
monomethoxyflavone;
trihydroxyflavone		antihypertensive agent;
metabolite		202320231.0low000001
orientin
1
3'-hydroxyflavonoid;
C-glycosyl compound;
tetrahydroxyflavone		antioxidant;
metabolite		202320231.0low000001
scutellarein
1
tetrahydroxyflavonemetabolite202320231.0low000001
trans-2,3',4,5'-tetrahydroxystilbene
1
stilbenoid202320231.0low000001
polydatin
1
beta-D-glucoside;
monosaccharide derivative;
polyphenol;
stilbenoid		anti-arrhythmia drug;
antioxidant;
geroprotector;
hepatoprotective agent;
metabolite;
nephroprotective agent;
potassium channel modulator		202320231.0low000001
chicoric acid
1
organooxygen compoundgeroprotector;
HIV-1 integrase inhibitor		202320231.0low000001
acteoside
1
catechols;
cinnamate ester;
disaccharide derivative;
glycoside;
polyphenol		anti-inflammatory agent;
antibacterial agent;
antileishmanial agent;
neuroprotective agent;
plant metabolite		202320231.0low000001
dorzolamide
1
sulfonamide;
thiophenes		antiglaucoma drug;
antihypertensive agent;
EC 4.2.1.1 (carbonic anhydrase) inhibitor		202320231.0low000001
topiramate
1
cyclic ketal;
ketohexose derivative;
sulfamate ester		anticonvulsant;
sodium channel blocker		202320231.0low000001
benzyloxycarbonyl-phe-ala-fluormethylketone
1
202320231.0high000001
n-(n-(3,5-difluorophenacetyl)alanyl)phenylglycine tert-butyl ester
1
carboxylic ester;
difluorobenzene;
dipeptide;
tert-butyl ester		EC 3.4.23.46 (memapsin 2) inhibitor202320231.0low000001
casticin
1
dihydroxyflavone;
tetramethoxyflavone		apoptosis inducer;
plant metabolite		202320231.0low000001
5,7-dihydroxy-6-methoxy-2-phenylchromen-4-one
1
dihydroxyflavone;
monomethoxyflavone		antineoplastic agent;
EC 1.14.13.39 (nitric oxide synthase) inhibitor		202320231.0low000001
(E)-2,3,5,4'-tetrahydroxystilbene-2-O-beta-D-glucoside
1
beta-D-glucoside;
resorcinols;
stilbenoid		anti-inflammatory agent;
antioxidant;
apoptosis inhibitor;
cardioprotective agent;
cyclooxygenase 2 inhibitor;
platelet aggregation inhibitor		202320231.0low000001
tyrphostin ag 555
1
202320231.0low000001
pd 151746
1
202320231.0medium000001
lisinopril
1
dipeptideEC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor202320231.0low000001
verteporfin
1
202320231.0low000001
batimastat
1
hydroxamic acid;
L-phenylalanine derivative;
organic sulfide;
secondary carboxamide;
thiophenes;
triamide		angiogenesis inhibitor;
antineoplastic agent;
matrix metalloproteinase inhibitor		202320231.0low000001
indinavir sulfate
1
dicarboxylic acid diamide;
N-(2-hydroxyethyl)piperazine;
piperazinecarboxamide		HIV protease inhibitor202320231.0low000001
solanesol
1
nonaprenol;
primary alcohol		plant metabolite202320231.0low000001
pepstatin
1
pentapeptide;
secondary carboxamide		bacterial metabolite;
EC 3.4.23.* (aspartic endopeptidase) inhibitor		202320231.0low000001
l 685458
1
carbamate ester;
monocarboxylic acid amide;
peptide;
secondary alcohol		EC 3.4.23.46 (memapsin 2) inhibitor;
peptidomimetic		202320231.0low000001
bms 806
1
202320231.0low000001
benzyloxycarbonylvalyl-alanyl-aspartyl fluoromethyl ketone
1
202320231.0medium000001
tulobuterol hydrochloride
1
organic molecular entity202320231.0low000001
salubrinal
1
aminal;
organochlorine compound;
quinolines;
secondary carboxamide;
thioureas		202320231.0low000001
germacrone
1
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		202320231.0low000001
(2e,4e,6e,10e)-3,7,11,15-tetramethyl-2,4,6,10,14-hexadecapentaenoic acid
1
202320231.0low000001
lithospermic acid
1
202320231.0medium000001
laq824
1
202320231.0low000001
ekb 569
1
aminoquinoline;
monocarboxylic acid amide;
monochlorobenzenes;
nitrile		protein kinase inhibitor202320231.0low000001
rilpivirine
1
aminopyrimidine;
nitrile		EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor;
HIV-1 reverse transcriptase inhibitor		202320231.0low000001
(1Ar,7aS,10aS,10bS)-1a,5-dimethyl-8-methylidene-2,3,6,7,7a,8,10a,10b-octahydrooxireno[9,10]cyclodeca[1,2-b]furan-9(1aH)-one
1
germacranolide202320231.0medium000001
4,5-di-O-caffeoylquinic acid
1
quinic acid202320231.0low000001
indigo carmine
1
202320231.0low000001
lactacystin
1
lactam;
S-substituted L-cysteine		2013201311.0low000010
artesunate
1
artemisinin derivative;
cyclic acetal;
dicarboxylic acid monoester;
hemisuccinate;
semisynthetic derivative;
sesquiterpenoid		antimalarial;
antineoplastic agent;
ferroptosis inducer		202320231.0low000001
(3S,6S,9S,12R)-3-[(2S)-Butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
1
oligopeptide202320231.0low000001
vildagliptin
1
amino acid amide202320231.0low000001
belinostat
1
hydroxamic acid;
olefinic compound;
sulfonamide		antineoplastic agent;
EC 3.5.1.98 (histone deacetylase) inhibitor		202320231.0low000001
hdac-42
1
amidobenzoic acid202320231.0low000001
chlorhexidine
1
biguanides;
monochlorobenzenes		antibacterial agent;
antiinfective agent		202320231.0low000001
gs-7340
1
6-aminopurines;
ether;
isopropyl ester;
L-alanine derivative;
phosphoramidate ester		antiviral drug;
HIV-1 reverse transcriptase inhibitor;
prodrug		202320231.0low000001
iniparib
1
carbonyl compound;
organohalogen compound		202320231.0low000001
n-(2-amino-5-fluorobenzyl)-4-(n-(pyridine-3-acrylyl)aminomethyl)benzamide
1
202320231.0low000001
pri-2205
1
202320231.0low000001
mk 0752
1
202320231.0low000001
givinostat
1
carbamate ester202320231.0low000001
pd 144418
1
202320231.0medium000001
bicyclol
1
202320231.0low000001
midostaurin
1
benzamides;
gamma-lactam;
indolocarbazole;
organic heterooctacyclic compound		antineoplastic agent;
EC 2.7.11.13 (protein kinase C) inhibitor		202320231.0low000001
ly 450139
1
peptide202320231.0low000001
mocetinostat
1
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		202320231.0low000001
rivaroxaban
1
aromatic amide;
lactam;
monocarboxylic acid amide;
morpholines;
organochlorine compound;
oxazolidinone;
thiophenes		anticoagulant;
EC 3.4.21.6 (coagulation factor Xa) inhibitor		202320231.0low000001
sb 3ct compound
1
aromatic ether202320231.0low000001
ginsenoside rb1
1
ginsenoside;
glycoside;
tetracyclic triterpenoid		anti-inflammatory drug;
anti-obesity agent;
apoptosis inhibitor;
neuroprotective agent;
plant metabolite;
radical scavenger		202320231.0low000001
rucaparib
1
azepinoindole;
caprolactams;
organofluorine compound;
secondary amino compound		antineoplastic agent;
EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor		202320231.0low000001
6h-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetamide, 4-(4-chlorophenyl)-n-(4-hydroxyphenyl)-2,3,9-trimethyl-, (6s)-
1
organonitrogen heterocyclic compound;
organosulfur heterocyclic compound		202320231.0low000001
cetilistat
1
benzoxazine202320231.0low000001
ym 201636
1
aromatic amide202320231.0low000001
linagliptin
1
aminopiperidine;
quinazolines		EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor;
hypoglycemic agent		202320231.0low000001
azd 6244
1
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		202320231.0low000001
odanacatib
1
202320231.0low000001
apilimod
1
202320231.0low000001
apixaban
1
aromatic ether;
lactam;
piperidones;
pyrazolopyridine		anticoagulant;
EC 3.4.21.6 (coagulation factor Xa) inhibitor		202320231.0low000001
betrixaban
1
benzamides;
guanidines;
monochloropyridine;
monomethoxybenzene;
secondary carboxamide		anticoagulant;
EC 3.4.21.6 (coagulation factor Xa) inhibitor		202320231.0low000001
edoxaban
1
chloropyridine;
monocarboxylic acid amide;
tertiary amino compound;
thiazolopyridine		anticoagulant;
EC 3.4.21.6 (coagulation factor Xa) inhibitor;
platelet aggregation inhibitor		202320231.0low000001
saracatinib
1
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		202320231.0low000001
n-(3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl)-3-(2-((((1,1-dimethylethyl)amino)carbonyl)amino)-3,3-dimethyl-1-oxobutyl)-6,6-dimethyl-3-azabicyclo(3.1.0)hexan-2-carboxamide
1
tripeptide;
ureas		antiviral drug;
hepatitis C protease inhibitor;
peptidomimetic		202320231.0low000001
ly 411575
1
dibenzoazepine;
difluorobenzene;
lactam;
secondary alcohol		EC 3.4.23.46 (memapsin 2) inhibitor202320231.0low000001
galidesivir
1
202320231.0low000001
PB28
1
aromatic ether;
piperazines;
tetralins		anticoronaviral agent;
antineoplastic agent;
apoptosis inducer;
sigma-2 receptor agonist		202320231.0low000001
degrasyn
1
202320231.0low000001
epoxomicin
1
morpholines;
tripeptide		proteasome inhibitor202320231.0low000001
bms 477118
1
adamantanes;
azabicycloalkane;
monocarboxylic acid amide;
nitrile;
tertiary alcohol		EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor;
hypoglycemic agent		202320231.0low000001
pha 680632
1
202320231.0low000001
tmc 353121
1
202320231.0medium000001
amd 070
1
aminoquinoline202320231.0low000001
danoprevir
1
202320231.0low000001
bms-626529
1
202320231.0low000001
bms-663068
1
202320231.0low000001
amenamevir
1
202320231.0low000001
vx 765
1
dipeptide202320231.0low000001
Dihydrotanshinone I
1
abietane diterpenoidanticoronaviral agent202320231.0low000001
alogliptin
1
nitrile;
piperidines;
primary amino compound;
pyrimidines		EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor;
hypoglycemic agent		202320231.0low000001
fr 180204
1
pyrazoles;
ring assembly		202320231.0low000001
quisinostat
1
indoles202320231.0low000001
carfilzomib
2
epoxide;
morpholines;
tetrapeptide		antineoplastic agent;
proteasome inhibitor		201920233.0low000011
hcv 796
1
202320231.0low000001
resminostat
1
202320231.0low000001
zk 756326
1
aromatic ether202320231.0medium000001
balapiravir
1
202320231.0low000001
trametinib
1
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		202320231.0low000001
deoxyarbutin
1
202320231.0low000001
abexinostat
1
benzofurans202320231.0low000001
silvestrol
1
dioxanes;
ether;
methyl ester;
organic heterotricyclic compound		antineoplastic agent;
metabolite		202320231.0low000001
narlaprevir
1
azabicyclohexane;
cyclopropanes;
pyrrolidinecarboxamide;
secondary carboxamide;
sulfone;
tertiary carboxamide;
ureas		anticoronaviral agent;
antiviral drug;
EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor;
hepatitis C protease inhibitor		202320231.0low000001
teneligliptin
1
amino acid amide202320231.0medium000001
dextrothyroxine
1
202320231.0low000001
veliparib
1
benzimidazolesEC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor202320231.0low000001
pf 03491390
1
202320231.0low000001
alloin
1
anthracenes;
C-glycosyl compound;
cyclic ketone;
phenols		laxative;
metabolite		202320231.0high000001
mdv 3100
1
(trifluoromethyl)benzenes;
benzamides;
imidazolidinone;
monofluorobenzenes;
nitrile;
thiocarbonyl compound		androgen antagonist;
antineoplastic agent		202320231.0low000001
bms-650032
1
oligopeptide202320231.0low000001
rg 7128
1
202320231.0low000001
oritavancin
1
disaccharide derivative;
glycopeptide;
semisynthetic derivative		antibacterial drug;
antimicrobial agent		202320231.0low000001
pevonedistat
1
cyclopentanols;
indanes;
pyrrolopyrimidine;
secondary amino compound;
sulfamidate		antineoplastic agent;
apoptosis inducer		202320231.0low000001
uk 453,061
1
aromatic ether202320231.0low000001
N-(2-aminophenyl)-2-pyrazinecarboxamide
1
aromatic amide202320231.0high000001
tegobuvir
1
202320231.0low000001
pf-429242
1
202320231.0low000001
olaparib
1
cyclopropanes;
monofluorobenzenes;
N-acylpiperazine;
phthalazines		antineoplastic agent;
apoptosis inducer;
EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor		202320231.0low000001
cx 4945
1
202320231.0low000001
pci 34051
1
indolecarboxamide202320231.0low000001
lomibuvir
1
thiophenecarboxylic acid202320231.0low000001
delanzomib
1
C-terminal boronic acid peptide;
phenylpyridine;
secondary alcohol;
threonine derivative		antineoplastic agent;
apoptosis inducer;
proteasome inhibitor		202320231.0low000001
pitavastatin(1-)
1
hydroxy monocarboxylic acid anion202320231.0high000001
GRL-0617
1
benzamides;
naphthalenes;
secondary carboxamide;
substituted aniline		anticoronaviral agent;
protease inhibitor		202320231.0low000001
N-[4-[3-[[[7-(hydroxyamino)-7-oxoheptyl]amino]-oxomethyl]-5-isoxazolyl]phenyl]carbamic acid tert-butyl ester
1
carbamate ester202320231.0low000001
niraparib
1
2-[4-(piperidin-3-yl)phenyl]-2H-indazole-7-carboxamideantineoplastic agent;
apoptosis inducer;
EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor;
radiosensitizing agent		202320231.0low000001
jzl 184
1
benzodioxoles202320231.0low000001
gsk 650394
1
phenylpyridine202320231.0low000001
oprozomib
1
202320231.0low000001
az 960
1
202320231.0low000001
golgicide a
1
diastereoisomeric mixturecis-Golgi ArfGEF GBF inhibitor202320231.0low000001
cobicistat
1
1,3-thiazoles;
carbamate ester;
monocarboxylic acid amide;
morpholines;
ureas		P450 inhibitor202320231.0low000001
bms-790052
1
biphenyls;
carbamate ester;
carboxamide;
imidazoles;
valine derivative		antiviral drug;
nonstructural protein 5A inhibitor		202320231.0low000001
ixazomib
1
benzamides;
boronic acids;
dichlorobenzene;
glycine derivative		antineoplastic agent;
apoptosis inducer;
drug metabolite;
orphan drug;
proteasome inhibitor		202320231.0low000001
ucph 101
1
202320231.0low000001
5-(3-methylsulfonylphenyl)-4-[(1-methyl-5-tetrazolyl)thio]thieno[2,3-d]pyrimidine
1
aryl sulfide;
thienopyrimidine		202320231.0low000001
baricitinib
1
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		202320231.0low000001
KOM70144
1
acetamides;
benzamides;
naphthalenes;
secondary carboxamide		anticoronaviral agent;
protease inhibitor		202320231.0high000001
e-52862
1
202320231.0low000001
ly2811376
1
202320231.0low000001
anagliptin
1
amino acid amide202320231.0low000001
gardiquimod
1
202320231.0low000001
grazoprevir
1
aromatic ether;
azamacrocycle;
carbamate ester;
cyclopropanes;
lactam;
N-sulfonylcarboxamide;
quinoxaline derivative		antiviral drug;
hepatitis C protease inhibitor;
hepatoprotective agent		202320231.0low000001
abt-450
1
202320231.0low000001
letermovir
1
202320231.0low000001
sofosbuvir
1
isopropyl ester;
L-alanyl ester;
nucleotide conjugate;
organofluorine compound;
phosphoramidate ester		antiviral drug;
hepatitis C protease inhibitor;
prodrug		202320231.0low000001
5-(4-amino-1-propan-2-yl-3-pyrazolo[3,4-d]pyrimidinyl)-1,3-benzoxazol-2-amine
1
benzoxazole202320231.0low000001
blz 945
1
202320231.0medium000001
azd3839
1
202320231.0medium000001
pf 3084014
1
202320231.0low000001
unc 0638
1
quinazolines202320231.0low000001
gs-9620
1
202320231.0low000001
n-((5-(methanesulfonyl)pyridin-2-yl)methyl)-6-methyl-5-(1-methyl-1h-pyrazol-5-yl)-2-oxo-1-(3-(trifluoromethyl)phenyl)-1,2-dihydropyridine-3-carboxamide
1
202320231.0low000001
bms 708163
1
oxadiazole;
ring assembly		202320231.0low000001
jq1 compound
1
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		202320231.0low000001
1-(5-((2,4-difluorophenyl)thio)-4-nitrothiophen-2-yl)ethanone
1
202320231.0low000001
gsk525762a
1
benzodiazepine202320231.0low000001
ML240
1
aromatic amine;
aromatic ether;
benzimidazoles;
primary amino compound;
quinazolines;
secondary amino compound		antineoplastic agent202320231.0low000001
birinapant
1
dipeptide202320231.0low000001
ly2886721
1
202320231.0medium000001
nms-p118
1
202320231.0medium000001
tubastatin a
1
hydroxamic acid;
pyridoindole;
tertiary amino compound		EC 3.5.1.98 (histone deacetylase) inhibitor202320231.0low000001
pracinostat
1
benzimidazole;
hydroxamic acid;
olefinic compound;
tertiary amino compound		antimalarial;
antineoplastic agent;
apoptosis inducer;
EC 3.5.1.98 (histone deacetylase) inhibitor		202320231.0low000001
spautin-1
1
202320231.0low000001
ldn 57444
1
202320231.0low000001
gsk1210151a
1
imidazoquinoline202320231.0low000001
i-bet726
1
202320231.0low000001
acy-1215
1
pyrimidinecarboxylic acid202320231.0low000001
cudc-907
1
202320231.0low000001
mobic
1
1,3-thiazoles;
benzothiazine;
monocarboxylic acid amide		analgesic;
antirheumatic drug;
cyclooxygenase 2 inhibitor;
non-steroidal anti-inflammatory drug		202320231.0low000001
tipranavir
1
sulfonamideantiviral drug;
HIV protease inhibitor		202320231.0low000001
tasquinimod
1
202320231.0low000001
gsk1265744
1
difluorobenzene;
monocarboxylic acid amide;
organic heterotricyclic compound;
secondary carboxamide		HIV-1 integrase inhibitor202320231.0low000001
abt-267
1
aromatic amide;
carbamate ester;
dipeptide;
pyrrolidines		antiviral drug;
hepatitis C virus nonstructural protein 5A inhibitor		202320231.0low000001
abt-333
1
aromatic ether;
naphthalenes;
pyrimidone;
sulfonamide		antiviral drug;
nonnucleoside hepatitis C virus polymerase inhibitor		202320231.0low000001
rgfp966
1
202320231.0low000001
rg2833
1
202320231.0medium000001
acy-738
1
202320231.0medium000001
pelabresib
1
monochlorobenzenes;
organic heterotricyclic compound;
primary carboxamide		antineoplastic agent;
bromodomain-containing protein 4 inhibitor		202320231.0low000001
gs-5806
1
202320231.0low000001
doravirine
1
202320231.0low000001
gn6958
1
202320231.0high000001
vx-787
1
202320231.0low000001
ledipasvir
1
azaspiro compound;
benzimidazole;
bridged compound;
carbamate ester;
carboxamide;
fluorenes;
imidazoles;
L-valine derivative;
N-acylpyrrolidine;
organofluorine compound		antiviral drug;
hepatitis C protease inhibitor		202320231.0low000001
gs-5816
1
carbamate ester;
ether;
imidazoles;
L-valine derivative;
N-acylpyrrolidine;
organic heteropentacyclic compound;
ring assembly		antiviral drug;
hepatitis C virus nonstructural protein 5A inhibitor		202320231.0low000001
g007-lk
1
202320231.0low000001
4-((1-butyl-3-phenylureido)methyl)-n-hydroxybenzamide
1
202320231.0low000001
selinexor
1
202320231.0low000001
verdinexor
1
202320231.0low000001
cb-839
1
202320231.0low000001
mk-8742
1
carbamate ester;
imidazoles;
L-valine derivative;
N-acylpyrrolidine;
organic heterotetracyclic compound;
ring assembly		antiviral drug;
hepatitis C virus nonstructural protein 5A inhibitor;
hepatoprotective agent		202320231.0low000001
atglistatin
1
202320231.0low000001
xen445
1
202320231.0high000001
santacruzamate a
1
organonitrogen compound;
organooxygen compound		202320231.0medium000001
ldc4297
1
aromatic ether;
piperidines;
pyrazoles;
pyrazolotriazine;
secondary amino compound		antineoplastic agent;
antiviral agent;
apoptosis inducer;
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor		202320231.0medium000001
enasidenib
1
1,3,5-triazines;
aminopyridine;
aromatic amine;
organofluorine compound;
secondary amino compound;
tertiary alcohol		antineoplastic agent;
EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor		202320231.0low000001
s 8932
1
aromatic amine;
C-nucleoside;
carboxylic ester;
nitrile;
phosphoramidate ester;
pyrrolotriazine		anticoronaviral agent;
antiviral drug;
prodrug		202320231.0low000001
entecavir
1
2-aminopurines;
oxopurine;
primary alcohol;
secondary alcohol		antiviral drug;
EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor		202320231.0low000001
acyclovir
1
2-aminopurines;
oxopurine		antimetabolite;
antiviral drug		202320231.0low000001
nu 1025
1
phenols;
quinazolines		EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor202320231.0low000001
didanosine
1
purine 2',3'-dideoxyribonucleosideantimetabolite;
antiviral drug;
EC 2.4.2.1 (purine-nucleoside phosphorylase) inhibitor;
geroprotector;
HIV-1 reverse transcriptase inhibitor		202320231.0low000001
ganciclovir
1
2-aminopurines;
oxopurine		antiinfective agent;
antiviral drug		202320231.0low000001
valacyclovir
1
L-valyl esterantiviral drug202320231.0low000001
penciclovir
1
2-aminopurines;
propane-1,3-diols		antiviral drug202320231.0low000001
4-hydroxyquinazoline
1
quinazolines202320231.0low000001
tegaserod
1
carboxamidine;
guanidines;
hydrazines;
indoles		gastrointestinal drug;
serotonergic agonist		202320231.0low000001
norclozapine
1
dibenzodiazepine;
organochlorine compound;
piperazines		delta-opioid receptor agonist;
metabolite;
serotonergic antagonist		202320231.0low000001
pemetrexed
1
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		202320231.0low000001
aprepitant
1
(trifluoromethyl)benzenes;
cyclic acetal;
morpholines;
triazoles		antidepressant;
antiemetic;
neurokinin-1 receptor antagonist;
peripheral nervous system drug;
substance P receptor antagonist		202320231.0low000001
azilsartan
1
1,2,4-oxadiazole;
aromatic ether;
benzimidazolecarboxylic acid		angiotensin receptor antagonist;
antihypertensive agent		202320231.0low000001
hesperadin
1
202320231.0low000001
6-bromoindirubin-3'-acetoxime
1
202320231.0high000001
n'-(3,4-dihydroxybenzylidene)-3-hydroxy-2-naphthahydrazide
1
catechols;
hydrazide;
hydrazone;
naphthols		EC 3.6.5.5 (dynamin GTPase) inhibitor202320231.0medium000001
XL413
1
benzofuropyrimidine;
organochlorine compound;
pyrrolidines		antineoplastic agent;
EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor		202320231.0medium000001
me0328
1
202320231.0medium000001
nvp-tnks656
1
202320231.0medium000001
SubstanceStudiesClassesRolesFirst YearLast YearAverage AgeRelationship StrengthTrialspre-19901990's2000's2010'spost-2020
pyrazines
1
diazine;
pyrazines		Daphnia magna metabolite2014201410.0low000010
bortezomib
1
amino acid amide;
L-phenylalanine derivative;
pyrazines		antineoplastic agent;
antiprotozoal drug;
protease inhibitor;
proteasome inhibitor		2014201410.0low000010
oxadiazoles
2
201420197.5low000020
ConditionIndicatedStudiesFirst YearLast YearAverage AgeRelationship StrengthTrialspre-19901990's2000's2010'spost-2020
Bone Cancer0
1
201920195.0medium000010
Bone Neoplasms0
1
201920195.0medium000010
Congenital Zika Syndrome0
1
202020204.0medium000010
Disease Models, Animal0
1
202020204.0medium000010
Osteogenic Sarcoma0
1
201920195.0medium000010
Osteosarcoma0
1
201920195.0medium000010
Zika Virus Infection0
1
202020204.0medium000010

Bioavailability (1)

ArticleYear
A High-Throughput Screen of a Library of Therapeutics Identifies Cytotoxic Substrates of P-glycoprotein.
Molecular pharmacology, , Volume: 96, Issue:5		2019