Compounds > panobinostat

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panobinostat

Description

Panobinostat: An indole and hydroxamic acid derivative that acts as a HISTONE DEACETYLASE inhibitor. It is used as an antineoplastic agent in combination with BORTEZOMIB and DEXAMETHASONE for the treatment of MULTIPLE MYELOMA. [MeSH]

panobinostat : A hydroxamic acid obtained by formal condensation of the carboxy group of (2E)-3-[4-({[2-(2-methylindol-3-yl)ethyl]amino}methyl)phenyl]prop-2-enoic acid with the amino group of hydroxylamine. A histone deacetylase inhibitor used (as its lactate salt) in combination with bortezomib and dexamethasone for the treatment of multiple myeloma. [CHeBI]

Cross-References

ID Source	ID
PubMed CID	6918837
CHEMBL ID	483254
SCHEMBL ID	183197
SCHEMBL ID	164801
SCHEMBL ID	22773814
CHEBI ID	85990
CHEBI ID	93774
MeSH ID	M0540392

Synonyms (88)

Synonym
HY-10224
panobinostat (lbh589)
faridak
lbh-589
nvp-lbh-589
panobinostat
lbh-589b
farydak
nvp-lbh589
2-propenamide, n-hydroxy-3-(4-(((2-(2-methyl-1h-indol-3-yl)ethyl)amino) methyl)phenyl)-, (2e)-
lbh 589
lbh589 ,
bdbm29589
AKOS005146046
EC-000.2287
CHEMBL483254
chebi:85990 ,
BRD-K02130563-001-07-2
panobinostat;(e)-n-hydroxy-3-(4-((2-(2-methyl-1h-indol-3-yl)ethylamino)methyl)phenyl)acrylamide
A25218
(e)-n-hydroxy-3-[4-[[2-(2-methyl-1h-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
404950-80-7
EX-8456
panobinostat [usan:inn]
2-propenamide, n-hydroxy-3-(4-(((2-(2-methyl-1h-indol-3-yl)ethyl)amino)methyl)phenyl)-, (2e)-
9647fm7y3z ,
unii-9647fm7y3z
D10319
panobinostat (usan/inn)
(e)-n-hydroxy-3-(4-(((2-(2-methyl-1h-indol-3-yl)ethyl)amino)methyl)phenyl)acrylamide
LBH589 - PANOBINOSTAT
BCP9000844
BCPP000187
lbh58,9nvp-lbh589,panobinostat
CS-0267
n-hydroxy-3-[4-[2-(2-methyl-1h-indol-3-yl)ethylaminomethyl]phenyl]-2(e)-propenamide
S1030
panobinostat [who-dd]
panobinostat [mart.]
panobinostat [inn]
panobinostat [mi]
panobinostat [usan]
(2e)-n-hydroxy-3-[4-({[2-(2-methyl-1h-indol-3-yl)ethyl]amino}methyl)phenyl]prop-2-enamide
(e)-n-hydroxy-3-(4-{[2-(2-methyl-1h-indol-3-yl)-ethylamino]-methyl}-phenyl)-acrylamide
CCG-208762
MLS006011216
smr004702978
(e)-n-hydroxy-3-(4-((2-(2-methyl-1h-indol-3-yl)ethylamino)methyl)phenyl)acrylamide
AM808102
2-propenamide, n-hydroxy-3-[4-[[[2-(2-methyl-1h-indol-3-yl)ethyl]amino]methyl]phenyl]-, (2e)-
FPOHNWQLNRZRFC-ZHACJKMWSA-N
n-hydroxy-3 -[4-[[[2-(2-methyl-1h-indol-3-yl)ethyl]amino]methyl]phenyl]-2e-2-propenamide
n-hydroxy-3-[4-[[[2-(2-methyl-1h-indol-3-yl)ethyl]amino]methyl]phenyl]-2e-2-propenamide
SCHEMBL183197
SCHEMBL164801
gtpl7489
(e)-3-[4-[[2-(2-methyl-1h-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enehydroxamic acid
nvp-lbh 589
AC-28652
mfcd09833242
(2e)-n-hydroxy-3-[4-({[2-(2-methyl-1h-indol-3-yl)ethyl]amino}methyl)phenyl]acrylamide
DB06603
J-523585
DTXSID40193506 ,
EX-A169
CHEBI:93774
bdbm198124
(2e)-n-hydroxy-3-[4-[[[2-(2-methyl-1h-indol-3-yl)ethyl]amino]methyl]phenyl]-2-propenamide
NCGC00263117-07
SW219369-1
panobinostat(lbh589)
n-hydroxy-3-[4-[[2-(2-methyl-1h-indol-3-yl)ethylamino]methyl]phenyl]-2-propenamide
404950-80-7 (free base)
AS-17046
BCP01816
Q7131441
NCGC00263117-05
nsc761190
nsc-761190
(lbh-589)
SCHEMBL22773814
dtxcid10115997
panobinostatum
l01xx42
(2e)-n-hydroxy-3-(4-(((2-(2-methyl-1h-indol-3-yl)ethyl)amino)methyl)phenyl)prop-2-enamide
(2e)-n-hydroxy-3-(4-(((2-(2-methyl-1h-indol-3-yl)ethyl)amino)methyl)phenyl)acrylamide
panobinostat (mart.)
EN300-7395075

Roles (3)

Role	Description
EC 3.5.1.98 (histone deacetylase) inhibitor	An EC 3.5.1.* (non-peptide linear amide C-N hydrolase) inhibitor that interferes with the function of histone deacetylase (EC 3.5.1.98).
antineoplastic agent	A substance that inhibits or prevents the proliferation of neoplasms.
angiogenesis modulating agent	An agent that modulates the physiologic angiogenesis process. This is accomplished by endogenous angiogenic proteins and a variety of other chemicals and pharmaceutical agents.

Drug Classes (4)

Class	Description
hydroxamic acid	A compound, RkE(=O)lNHOH, derived from an oxoacid RkE(=O)l(OH) (l =/= 0) by replacing -OH with -NHOH, and derivatives thereof. Specific examples of hydroxamic acids are preferably named as N-hydroxy amides.
cinnamamides	An enamide which is cinnamamide or a derivative of cinnamamide obtained by replacement of one or more of its hydrogens.
secondary amino compound	A compound formally derived from ammonia by replacing two hydrogen atoms by organyl groups.
methylindole	Any member of the class of indoles carrying one or more methyl substituents.

Protein Targets (29)

Potency Measurements

Protein	Taxonomy	Measurement	Average (mM)	Bioassay(s)
PPM1D protein	Homo sapiens (human)	Potency	0.0930	AID1347411
Interferon beta	Homo sapiens (human)	Potency	0.0930	AID1347411
Spike glycoprotein	Severe acute respiratory syndrome-related coronavirus	Potency	4.4668	AID1479145

Inhibition Measurements

Protein	Taxonomy	Measurement	Average (mM)	Bioassay(s)
Histone deacetylase 8	Schistosoma mansoni	IC50	0.4500	AID1446915
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	Homo sapiens (human)	IC50	10.0000	AID1312866
Histone deacetylase 3	Homo sapiens (human)	IC50	0.2031	AID1210336; AID1282239; AID1312853; AID1312867; AID1313942; AID1321706; AID1431805; AID1525779; AID1542181; AID1545759; AID1548728; AID1548739; AID1548756; AID1548757; AID1548758; AID1548759; AID1559803; AID1589101; AID1600732; AID1600735; AID1775551; AID1801572; AID1882466; AID748112; AID750109
Histone deacetylase 3	Homo sapiens (human)	Ki	0.0017	AID1236444; AID1399816; AID496803; AID619048
Bromodomain-containing protein 4	Homo sapiens (human)	IC50	0.0050	AID1462230
Leukotriene A-4 hydrolase	Homo sapiens (human)	IC50	10.0000	AID1441630; AID1441631
Cytochrome P450 3A5	Homo sapiens (human)	IC50	0.0033	AID1371032
Phosphatidylinositol 3-kinase regulatory subunit alpha	Homo sapiens (human)	IC50	10.0000	AID1312866
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	Homo sapiens (human)	IC50	10.0000	AID1312864
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	Homo sapiens (human)	IC50	10.0000	AID1312865
Histone deacetylase 4	Homo sapiens (human)	IC50	0.7963	AID1210337; AID1282240; AID1312855; AID1312867; AID1313945; AID1542182; AID1545759; AID1548741; AID1559809; AID1600732; AID1600735; AID1723749; AID1801572; AID1821196; AID748111; AID750109
Histone deacetylase 4	Homo sapiens (human)	Ki	0.3821	AID1236446; AID1399818; AID1600730; AID496804; AID619049
Histone deacetylase 1	Homo sapiens (human)	IC50	0.1810	AID1210334; AID1282229; AID1312847; AID1312867; AID1313935; AID1321704; AID1431806; AID1525777; AID1542179; AID1545759; AID1548726; AID1548737; AID1548752; AID1548753; AID1548754; AID1548755; AID1559802; AID1589101; AID1589105; AID1591853; AID1600732; AID1600735; AID1775549; AID1785449; AID1801572; AID1882456; AID619041; AID748114; AID750109
Histone deacetylase 1	Homo sapiens (human)	Ki	0.0016	AID1236442; AID1399812; AID1399814; AID496801; AID619046
NAD-dependent protein deacetylase sirtuin-2	Homo sapiens (human)	IC50	20.0000	AID1559817
NAD-dependent protein deacetylase sirtuin-2	Homo sapiens (human)	Ki	10.0000	AID1399825
Histone deacetylase 7	Homo sapiens (human)	IC50	1.8509	AID1282242; AID1312857; AID1312867; AID1313948; AID1542185; AID1545759; AID1548743; AID1559811; AID1600732; AID1600735; AID1801572; AID1821198; AID750109
Histone deacetylase 7	Homo sapiens (human)	Ki	2.4331	AID1236448; AID1399820; AID496807; AID619052
Histone deacetylase 2	Homo sapiens (human)	IC50	0.2526	AID1210335; AID1282238; AID1312852; AID1312867; AID1313940; AID1321705; AID1542180; AID1545759; AID1548727; AID1548738; AID1559808; AID1589101; AID1589106; AID1600732; AID1600735; AID1775550; AID1801572; AID748113; AID750109
Histone deacetylase 2	Homo sapiens (human)	Ki	0.0076	AID1236443; AID1399815; AID1600731; AID496802; AID619047
Polyamine deacetylase HDAC10	Homo sapiens (human)	IC50	0.0070	AID1282244; AID1312860; AID1312867; AID1542188; AID1545759; AID1559814; AID1600732; AID1600735; AID1821201; AID750109
Polyamine deacetylase HDAC10	Homo sapiens (human)	Ki	0.0180	AID1399823; AID619055
Histone deacetylase 11	Homo sapiens (human)	IC50	0.8396	AID1282245; AID1312861; AID1312867; AID1542189; AID1545759; AID1559815; AID1600732; AID1600735; AID1821202; AID750109
Histone deacetylase 11	Homo sapiens (human)	Ki	0.6018	AID1399828; AID619056
NAD-dependent protein deacetylase sirtuin-1	Homo sapiens (human)	IC50	20.0000	AID1559816
NAD-dependent protein deacetylase sirtuin-1	Homo sapiens (human)	Ki	10.0000	AID1399824
Histone deacetylase 8	Homo sapiens (human)	IC50	0.4600	AID1210339; AID1282231; AID1312854; AID1312867; AID1313949; AID1431803; AID1525780; AID1542186; AID1545759; AID1548740; AID1559812; AID1589101; AID1600732; AID1600735; AID1801572; AID1821199; AID1882467; AID748106; AID750109
Histone deacetylase 8	Homo sapiens (human)	Ki	0.2304	AID1236445; AID1399817; AID1600728; AID496808; AID619053
NAD-dependent protein deacetylase sirtuin-7	Homo sapiens (human)	Ki	10.0000	AID1399827
NAD-dependent protein deacetylase sirtuin-3, mitochondrial	Homo sapiens (human)	IC50	20.0000	AID1559818
NAD-dependent protein deacetylase sirtuin-3, mitochondrial	Homo sapiens (human)	Ki	10.0000	AID1399826
Histone deacetylase 6	Homo sapiens (human)	IC50	0.2307	AID1210338; AID1282230; AID1312859; AID1312867; AID1313947; AID1321707; AID1431804; AID1525776; AID1542184; AID1545759; AID1548729; AID1548745; AID1559804; AID1600732; AID1600735; AID1775552; AID1785450; AID1801572; AID1882260; AID1882462; AID748109; AID750109
Histone deacetylase 6	Homo sapiens (human)	Ki	0.0148	AID1236450; AID1399822; AID1600729; AID1802011; AID496806; AID619051
Histone deacetylase 9	Homo sapiens (human)	IC50	1.5071	AID1282243; AID1312858; AID1312867; AID1313950; AID1542187; AID1545759; AID1548744; AID1559813; AID1600732; AID1600735; AID1801572; AID1821200; AID750109
Histone deacetylase 9	Homo sapiens (human)	Ki	1.8078	AID1236449; AID1399821; AID496809; AID619054
Histone deacetylase 5	Homo sapiens (human)	IC50	1.1971	AID1282241; AID1312856; AID1312867; AID1313946; AID1542183; AID1545759; AID1548742; AID1559810; AID1600732; AID1600735; AID1801572; AID1816688; AID1821197; AID748110; AID750109
Histone deacetylase 5	Homo sapiens (human)	Ki	0.0544	AID1236447; AID1399819; AID496805; AID619050
Histone deacetylase	Plasmodium falciparum (malaria parasite P. falciparum)	IC50	0.0026	AID1371032; AID414980
Nuclear receptor corepressor 2	Homo sapiens (human)	IC50	0.0020	AID1312853; AID1548728; AID1548756; AID1548757; AID1548758; AID1548759

Activation Measurements

Protein	Taxonomy	Measurement	Average (mM)	Bioassay(s)
Histone deacetylase 3	Homo sapiens (human)	EC50	0.1695	AID1312869
Protein Tat	HIV-1 M:B_HXB2R	EC50	0.1300	AID1598103
Histone deacetylase 1	Homo sapiens (human)	EC50	0.1695	AID1312869
Histone deacetylase 2	Homo sapiens (human)	EC50	0.1695	AID1312869
Histone deacetylase 6	Homo sapiens (human)	EC50	0.1507	AID1312868

Bioassays (464)

Assay ID	Title	Year	Journal	Article
AID1801572	In-vitro HDAC Enzymatic Endpoint Assay from Article 10.1021/acschembio.5b00640: \\An Isochemogenic Set of Inhibitors To Define the Therapeutic Potential of Histone Deacetylases in u00DF-Cell Protection.\\	2016	ACS chemical biology, Feb-19, Volume: 11, Issue:2 ISSN: 1554-8937	An Isochemogenic Set of Inhibitors To Define the Therapeutic Potential of Histone Deacetylases in β-Cell Protection.
AID1799021	pfHDAC-1 Enzyme Assay from Article 10.1021/jm801654y: \\Identification and characterization of small molecule inhibitors of a class I histone deacetylase from Plasmodium falciparum.\\	2009	Journal of medicinal chemistry, Apr-23, Volume: 52, Issue:8 ISSN: 1520-4804	Identification and characterization of small molecule inhibitors of a class I histone deacetylase from Plasmodium falciparum.
AID1346987	P-glycoprotein substrates identified in KB-8-5-11 adenocarcinoma cell line, qHTS therapeutic library screen	2019	Molecular pharmacology, 11, Volume: 96, Issue:5 ISSN: 1521-0111	A High-Throughput Screen of a Library of Therapeutics Identifies Cytotoxic Substrates of P-glycoprotein.
AID1296008	Cytotoxic Profiling of Annotated Libraries Using Quantitative High-Throughput Screening	2020	SLAS 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.
AID1347160	Primary screen NINDS Rhodamine qHTS for Zika virus inhibitors	2020	Proceedings 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.
AID1346986	P-glycoprotein substrates identified in KB-3-1 adenocarcinoma cell line, qHTS therapeutic library screen	2019	Molecular pharmacology, 11, Volume: 96, Issue:5 ISSN: 1521-0111	A High-Throughput Screen of a Library of Therapeutics Identifies Cytotoxic Substrates of P-glycoprotein.
AID1347159	Primary screen GU Rhodamine qHTS for Zika virus inhibitors: Unlinked NS2B-NS3 protease assay	2020	Proceedings 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.
AID1236441	Antitrypanosomal activity against Trypanosoma brucei brucei 427 assessed as inhibition of parasite proliferation measured as ATP levels after 48 hrs by luciferase-based assay	2015	Bioorganic & medicinal chemistry, Aug-15, Volume: 23, Issue:16 ISSN: 1464-3391	Evaluation of histone deacetylase inhibitors (HDACi) as therapeutic leads for human African trypanosomiasis (HAT).
AID1702237	Oral bioavailability in Balb/c mouse at 50 mg/kg measured up to 24 hrs by LC/MS/MS analysis	2018	Journal of medicinal chemistry, 02-22, Volume: 61, Issue:4 ISSN: 1520-4804	Design, Synthesis, and Preclinical Evaluation of Fused Pyrimidine-Based Hydroxamates for the Treatment of Hepatocellular Carcinoma.
AID446342	AUC (0 to infinity) in CD1 mouse at 5 mg/kg, iv	2010	Journal of medicinal chemistry, Jan-28, Volume: 53, Issue:2 ISSN: 1520-4804	Synthesis and biological evaluation of N-hydroxyphenylacrylamides and N-hydroxypyridin-2-ylacrylamides as novel histone deacetylase inhibitors.
AID1313935	Inhibition of C-terminal His-tagged and C-terminal FLAG-tagged full length human recombinant HDAC1 expressed in baculovirus coexpressed in fall armyworm Sf9 cells using carboxyfluorescein (FAM)-labeled acetylated/ trifluoroacetylated peptide as substrate	2016	Bioorganic & medicinal chemistry, 09-15, Volume: 24, Issue:18 ISSN: 1464-3391	Kinetic and structural insights into the binding of histone deacetylase 1 and 2 (HDAC1, 2) inhibitors.
AID1313947	Inhibition of human recombinant HDAC6 expressed in baculovirus coexpressed in fall armyworm Sf9 cells using carboxyfluorescein (FAM)-labeled acetylated/ trifluoroacetylated peptide as substrate after 60 mins by fluorescence assay	2016	Bioorganic & medicinal chemistry, 09-15, Volume: 24, Issue:18 ISSN: 1464-3391	Kinetic and structural insights into the binding of histone deacetylase 1 and 2 (HDAC1, 2) inhibitors.
AID1421928	Selectivity index, ratio of IC50 for HEK293 cells to IC50 for Plasmodium falciparum 3D7 infected in human erythrocytes	2018	European journal of medicinal chemistry, Oct-05, Volume: 158ISSN: 1768-3254	One-pot, multi-component synthesis and structure-activity relationships of peptoid-based histone deacetylase (HDAC) inhibitors targeting malaria parasites.
AID1312927	Inhibition of HDAC6 in human MV4-11 cells assessed as upregulation of acetylated alpha-tubulin level after 6 hrs by Western blot method	2016	Journal of medicinal chemistry, 06-09, Volume: 59, Issue:11 ISSN: 1520-4804	Development of Purine-Based Hydroxamic Acid Derivatives: Potent Histone Deacetylase Inhibitors with Marked in Vitro and in Vivo Antitumor Activities.
AID1431805	Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay	2017	European journal of medicinal chemistry, Feb-15, Volume: 127ISSN: 1768-3254	Design and synthesis of benzodiazepine analogs as isoform-selective human lysine deacetylase inhibitors.
AID1210340	Activity of recombinant human CYP2B6 expressed in Escherichia coli JM109 co-expressing P450 reductase assessed as enzyme-mediated drug metabolism measured as compound remaining after 1 hr by LC-MS analysis	2012	Drug metabolism and disposition: the biological fate of chemicals, May, Volume: 40, Issue:5 ISSN: 1521-009X	Biocatalytic synthesis and structure elucidation of cyclized metabolites of the deacetylase inhibitor panobinostat (LBH589).
AID1676588	Binding affinity to Zinc ion assessed as performance ratio ratio by measuring product of accounting ratio and retention ratio at 2.55 umol by immobilized metal-ion affinity chromatography	2020	Journal of medicinal chemistry, 10-22, Volume: 63, Issue:20 ISSN: 1520-4804	Immobilized Metal Affinity Chromatography as a Drug Discovery Platform for Metalloenzyme Inhibitors.
AID619049	Competitive inhibition of HDAC4 using KI-104 as substrate by fluorescence assay	2011	Journal of medicinal chemistry, Jul-14, Volume: 54, Issue:13 ISSN: 1520-4804	Discovery of (2E)-3-{2-butyl-1-[2-(diethylamino)ethyl]-1H-benzimidazol-5-yl}-N-hydroxyacrylamide (SB939), an orally active histone deacetylase inhibitor with a superior preclinical profile.
AID1548745	Inhibition of recombinant HDAC6 (unknown origin)	2020	Journal of medicinal chemistry, 05-28, Volume: 63, Issue:10 ISSN: 1520-4804	Design of Hydrazide-Bearing HDACIs Based on Panobinostat and Their p53 and FLT3-ITD Dependency in Antileukemia Activity.
AID1548756	Inhibition of recombinant human C-terminal GST/His-tagged HDAC3 (1 to 428 residues) co-expressed with human N-terminal GST-tagged NCOR2 (395 to 489 residues) in baculovirus infected Sf9 cells using Boc-Lys(acetyl)-AMC as substrate preincubated for 90 mins	2020	Journal of medicinal chemistry, 05-28, Volume: 63, Issue:10 ISSN: 1520-4804	Design of Hydrazide-Bearing HDACIs Based on Panobinostat and Their p53 and FLT3-ITD Dependency in Antileukemia Activity.
AID1591852	Inhibition of recombinant human full-length C-terminal FLAG-tagged HDAC1 expressed in baculovirus expression system at 1000 nM using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay relative to cont	2019	Bioorganic & medicinal chemistry letters, 08-15, Volume: 29, Issue:16 ISSN: 1464-3405	Discovery of novel 9H-purin derivatives as dual inhibitors of HDAC1 and CDK2.
AID1236478	Antitrypanosomal activity against Trypanosoma brucei brucei 427 assessed as inhibition of parasite proliferation measured as ATP levels after 48 hrs by luciferase-based assay in presence of melarsoprol	2015	Bioorganic & medicinal chemistry, Aug-15, Volume: 23, Issue:16 ISSN: 1464-3391	Evaluation of histone deacetylase inhibitors (HDACi) as therapeutic leads for human African trypanosomiasis (HAT).
AID1676590	Binding affinity to Nickel cation assessed as retention ratio by measuring compound detected in elution fraction/total compound detected at 2.55 umol by immobilized metal-ion affinity chromatography	2020	Journal of medicinal chemistry, 10-22, Volume: 63, Issue:20 ISSN: 1520-4804	Immobilized Metal Affinity Chromatography as a Drug Discovery Platform for Metalloenzyme Inhibitors.
AID1545759	Inhibition of HDAC (unknown origin)	2019	European journal of medicinal chemistry, Dec-01, Volume: 183ISSN: 1768-3254	Indole: A privileged scaffold for the design of anti-cancer agents.
AID1189851	Antiviral activity against HCV genotype 1b infected in human Huh7 cells after 3 days by luciferase reporter gene assay	2015	Journal of medicinal chemistry, Jan-22, Volume: 58, Issue:2 ISSN: 1520-4804	Hydroxamic acids block replication of hepatitis C virus.
AID1421929	Selectivity index, ratio of IC50 for HEK293 cells to IC50 for Plasmodium falciparum Dd2 infected in human erythrocytes	2018	European journal of medicinal chemistry, Oct-05, Volume: 158ISSN: 1768-3254	One-pot, multi-component synthesis and structure-activity relationships of peptoid-based histone deacetylase (HDAC) inhibitors targeting malaria parasites.
AID1548939	Cmax in BALB/c mouse at 50 mg/kg, po via gavage after 24 hrs by Lc-MS/MS analysis	2020	Journal of medicinal chemistry, 05-28, Volume: 63, Issue:10 ISSN: 1520-4804	Design of Hydrazide-Bearing HDACIs Based on Panobinostat and Their p53 and FLT3-ITD Dependency in Antileukemia Activity.
AID1399811	Solubility in pH 7.4 phosphate buffer solution at 100 uM after 24 hrs by HPLC method	2018	Bioorganic & medicinal chemistry letters, 09-15, Volume: 28, Issue:17 ISSN: 1464-3405	Squaramides as novel class I and IIB histone deacetylase inhibitors for topical treatment of cutaneous t-cell lymphoma.
AID1548741	Inhibition of recombinant HDAC4 (unknown origin)	2020	Journal of medicinal chemistry, 05-28, Volume: 63, Issue:10 ISSN: 1520-4804	Design of Hydrazide-Bearing HDACIs Based on Panobinostat and Their p53 and FLT3-ITD Dependency in Antileukemia Activity.
AID1600733	Antiproliferative activity against human CAL27 cells after 72 hrs by microplate reader based MTT assay	2019	Bioorganic & medicinal chemistry, 10-01, Volume: 27, Issue:19 ISSN: 1464-3391	Novel α,β-unsaturated hydroxamic acid derivatives overcome cisplatin resistance.
AID1821217	Antitumor activity against human MV4-11 cells xenografted in BALB/c mouse assessed as tumor growth inhibition at 4 mg/kg, ip administered for 24 days	2022	Journal of medicinal chemistry, 01-13, Volume: 65, Issue:1 ISSN: 1520-4804
AID1371033	Inhibition of recombinant HDAC1 in recombinant Plasmodium falciparum at 1 uM using Ac-RGK(Ac)-AMC fluorogenic peptide as substrate preincubated for 1 hr followed by substrate addition measured after 10 min by fluorescence assay	2017	Journal of medicinal chemistry, 06-22, Volume: 60, Issue:12 ISSN: 1520-4804	Lysine Deacetylase Inhibitors in Parasites: Past, Present, and Future Perspectives.
AID1399813	Pro-apoptotic activity in human HUT78 cells after 18 hrs by caspase-Glo 3/7 assay	2018	Bioorganic & medicinal chemistry letters, 09-15, Volume: 28, Issue:17 ISSN: 1464-3405	Squaramides as novel class I and IIB histone deacetylase inhibitors for topical treatment of cutaneous t-cell lymphoma.
AID1313942	Inhibition full length human recombinant HDAC3 expressed in baculovirus using carboxyfluorescein (FAM)-labeled acetylated/ trifluoroacetylated peptide as substrate after 60 mins by fluorescence assay	2016	Bioorganic & medicinal chemistry, 09-15, Volume: 24, Issue:18 ISSN: 1464-3391	Kinetic and structural insights into the binding of histone deacetylase 1 and 2 (HDAC1, 2) inhibitors.
AID1686358	Cytotoxicity against human MV4-11 cells assessed as reduction in cell viability incubated for 48 hrs by Cell-titer-blue cell viability assay	2016	Journal of medicinal chemistry, 11-10, Volume: 59, Issue:21 ISSN: 1520-4804	Development of Allosteric Hydrazide-Containing Class I Histone Deacetylase Inhibitors for Use in Acute Myeloid Leukemia.
AID1548942	Oral bioavailability in BALB/c mouse at 50 mg/kg dosed via gavage after 24 hrs by Lc-MS/MS analysis	2020	Journal of medicinal chemistry, 05-28, Volume: 63, Issue:10 ISSN: 1520-4804	Design of Hydrazide-Bearing HDACIs Based on Panobinostat and Their p53 and FLT3-ITD Dependency in Antileukemia Activity.
AID1282299	Inhibition of HDAC1/2/3 in human HCT116 cells assessed as upregulation of histone H3 acetylation at 10 to 1000 nM after 6 hrs by Western blot analysis	2016	Journal of medicinal chemistry, Feb-25, Volume: 59, Issue:4 ISSN: 1520-4804	Discovery of Selective Histone Deacetylase 6 Inhibitors Using the Quinazoline as the Cap for the Treatment of Cancer.
AID1775572	Inhibition of HDAC in human MM1.S cells assessed as increase in H3K9Ac at > 500 nM after 48 hrs by Western blot analysis	2021	Journal of medicinal chemistry, 03-25, Volume: 64, Issue:6 ISSN: 1520-4804	Design and Synthesis of Novel Epigenetic Inhibitors Targeting Histone Deacetylases, DNA Methyltransferase 1, and Lysine Methyltransferase G9a with
AID1821220	Drug uptake in BALB/c mouse xenografted with human AML MV4-11 cells assessed as tumor tissue at 4mg/kg, po measured after 0.5 to 6 hrs by LC-MS/MS	2022	Journal of medicinal chemistry, 01-13, Volume: 65, Issue:1 ISSN: 1520-4804
AID1399834	Selectivity ratio of Ki for human recombinant SIRT3 to Ki for human recombinant HDAC1	2018	Bioorganic & medicinal chemistry letters, 09-15, Volume: 28, Issue:17 ISSN: 1464-3405	Squaramides as novel class I and IIB histone deacetylase inhibitors for topical treatment of cutaneous t-cell lymphoma.
AID1236447	Inhibition of human HDAC5	2015	Bioorganic & medicinal chemistry, Aug-15, Volume: 23, Issue:16 ISSN: 1464-3391	Evaluation of histone deacetylase inhibitors (HDACi) as therapeutic leads for human African trypanosomiasis (HAT).
AID1236461	Tmax in po dosed human measured under phase 1 trial	2015	Bioorganic & medicinal chemistry, Aug-15, Volume: 23, Issue:16 ISSN: 1464-3391	Evaluation of histone deacetylase inhibitors (HDACi) as therapeutic leads for human African trypanosomiasis (HAT).
AID1421927	Selectivity index, ratio of IC50 for human NFF cells to IC50 for Plasmodium falciparum Dd2 infected in human erythrocytes	2018	European journal of medicinal chemistry, Oct-05, Volume: 158ISSN: 1768-3254	One-pot, multi-component synthesis and structure-activity relationships of peptoid-based histone deacetylase (HDAC) inhibitors targeting malaria parasites.
AID1371053	Antitrypanosomal activity against Trypanosoma brucei brucei measured after 22 hrs by fluorescence-based Alamar blue viability assay	2017	Journal of medicinal chemistry, 06-22, Volume: 60, Issue:12 ISSN: 1520-4804	Lysine Deacetylase Inhibitors in Parasites: Past, Present, and Future Perspectives.
AID496806	Inhibition of human HDAC6	2010	Nature chemical biology, Mar, Volume: 6, Issue:3 ISSN: 1552-4469	Chemical phylogenetics of histone deacetylases.
AID1542187	Inhibition of HDAC9 (unknown origin)	2019	Journal of medicinal chemistry, 04-11, Volume: 62, Issue:7 ISSN: 1520-4804	Kinase and Histone Deacetylase Hybrid Inhibitors for Cancer Therapy.
AID1282244	Inhibition of recombinant HDAC10 (unknown origin) using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis	2016	Journal of medicinal chemistry, Feb-25, Volume: 59, Issue:4 ISSN: 1520-4804	Discovery of Selective Histone Deacetylase 6 Inhibitors Using the Quinazoline as the Cap for the Treatment of Cancer.
AID1559865	Antitumor activity against human HT-29 cells xenografted in nude mouse assessed as relative tumor volume at 50 mg/kg, po qd for 21 days relative to control (Rvb = 16.68 +/- 5.10 No_unit)	2020	Journal of medicinal chemistry, 01-23, Volume: 63, Issue:2 ISSN: 1520-4804	Synthesis and in Vitro and in Vivo Biological Evaluation of Tissue-Specific Bisthiazole Histone Deacetylase (HDAC) Inhibitors.
AID1676600	Binding affinity to zinc ion assessed as accounting ratio by measuring total compound detected/total compound adsorbed at 2.55 umol by immobilized metal-ion affinity chromatography	2020	Journal of medicinal chemistry, 10-22, Volume: 63, Issue:20 ISSN: 1520-4804	Immobilized Metal Affinity Chromatography as a Drug Discovery Platform for Metalloenzyme Inhibitors.
AID1431806	Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay	2017	European journal of medicinal chemistry, Feb-15, Volume: 127ISSN: 1768-3254	Design and synthesis of benzodiazepine analogs as isoform-selective human lysine deacetylase inhibitors.
AID1210348	Activity of recombinant human CYP2A6 expressed in Escherichia coli JM109 co-expressing P450 reductase assessed as enzyme-mediated drug metabolism measured as compound remaining after 1 hr by LC-MS analysis	2012	Drug metabolism and disposition: the biological fate of chemicals, May, Volume: 40, Issue:5 ISSN: 1521-009X	Biocatalytic synthesis and structure elucidation of cyclized metabolites of the deacetylase inhibitor panobinostat (LBH589).
AID1591856	Inhibition of wild-type human N-terminal GST-tagged CDK2/cycA2 expressed in Sf21 insect cells using FAM-labelled substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence assay	2019	Bioorganic & medicinal chemistry letters, 08-15, Volume: 29, Issue:16 ISSN: 1464-3405	Discovery of novel 9H-purin derivatives as dual inhibitors of HDAC1 and CDK2.
AID1559803	Inhibition of recombinant His6/GST-tagged human HDAC3 expressed in baculovirus infected High5 insect cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence based assay	2020	Journal of medicinal chemistry, 01-23, Volume: 63, Issue:2 ISSN: 1520-4804	Synthesis and in Vitro and in Vivo Biological Evaluation of Tissue-Specific Bisthiazole Histone Deacetylase (HDAC) Inhibitors.
AID1676599	Binding affinity to cupric ion assessed as accounting ratio by measuring total compound detected/total compound adsorbed at 2.55 umol by immobilized metal-ion affinity chromatography	2020	Journal of medicinal chemistry, 10-22, Volume: 63, Issue:20 ISSN: 1520-4804	Immobilized Metal Affinity Chromatography as a Drug Discovery Platform for Metalloenzyme Inhibitors.
AID1559812	Inhibition of recombinant human His6/GST-tagged HDAC8 expressed in baculovirus infected High5 insect cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as susbtrate after 24 hrs by fluorescence based assay	2020	Journal of medicinal chemistry, 01-23, Volume: 63, Issue:2 ISSN: 1520-4804	Synthesis and in Vitro and in Vivo Biological Evaluation of Tissue-Specific Bisthiazole Histone Deacetylase (HDAC) Inhibitors.
AID1548728	Inhibition of recombinant human C-terminal GST/His-tagged HDAC3 (1 to 428 residues) co-expressed with human N-terminal GST-tagged NCOR2 (395 to 489 residues) in baculovirus infected Sf9 cells using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr fo	2020	Journal of medicinal chemistry, 05-28, Volume: 63, Issue:10 ISSN: 1520-4804	Design of Hydrazide-Bearing HDACIs Based on Panobinostat and Their p53 and FLT3-ITD Dependency in Antileukemia Activity.
AID1431818	Selectivity ratio of IC50 for human KDAC8 to IC50 for human KDAC3	2017	European journal of medicinal chemistry, Feb-15, Volume: 127ISSN: 1768-3254	Design and synthesis of benzodiazepine analogs as isoform-selective human lysine deacetylase inhibitors.
AID1399826	Inhibition of human recombinant SIRT3 using fluoro-lysine sirtuin 2 deacetylase substrate after 45 mins by fluorimetrc method	2018	Bioorganic & medicinal chemistry letters, 09-15, Volume: 28, Issue:17 ISSN: 1464-3405	Squaramides as novel class I and IIB histone deacetylase inhibitors for topical treatment of cutaneous t-cell lymphoma.
AID1821190	Half life in CD-1 mouse at 50 mg/kg, po measured upto 24 hrs	2022	Journal of medicinal chemistry, 01-13, Volume: 65, Issue:1 ISSN: 1520-4804
AID1548764	Inhibition of HDAC6 in human MV4-11 cells assessed as tubulin acetylation at 500 nM incubated for 3 hrs followed by compound washout and measured after 30 mins by Western blot analysis	2020	Journal of medicinal chemistry, 05-28, Volume: 63, Issue:10 ISSN: 1520-4804	Design of Hydrazide-Bearing HDACIs Based on Panobinostat and Their p53 and FLT3-ITD Dependency in Antileukemia Activity.
AID1559817	Inhibition of recombinant human N-terminal GST-tagged SIRT2 expressed in Escherichia coli using Ac-Arg-His-Lys-Lys(Ac)-AMC as susbtrate after 2 hrs by fluorescence based assay	2020	Journal of medicinal chemistry, 01-23, Volume: 63, Issue:2 ISSN: 1520-4804	Synthesis and in Vitro and in Vivo Biological Evaluation of Tissue-Specific Bisthiazole Histone Deacetylase (HDAC) Inhibitors.
AID1591857	Antiproliferative activity against human A549 cells measured after 72 hrs by CCK8 assay	2019	Bioorganic & medicinal chemistry letters, 08-15, Volume: 29, Issue:16 ISSN: 1464-3405	Discovery of novel 9H-purin derivatives as dual inhibitors of HDAC1 and CDK2.
AID1600732	Inhibition of HDAC in human A2780 cells using Boc-Lys(epsilon-Ac)-AMC as substrate preincubated for 18 hrs followed by substrate addition and further incubation for 3 hrs by microplate reader based fluorescence assay	2019	Bioorganic & medicinal chemistry, 10-01, Volume: 27, Issue:19 ISSN: 1464-3391	Novel α,β-unsaturated hydroxamic acid derivatives overcome cisplatin resistance.
AID1676591	Binding affinity to Nickel cation assessed as accounting ratio by measuring total compound detected/total compound adsorbed at 2.55 umol by immobilized metal-ion affinity chromatography	2020	Journal of medicinal chemistry, 10-22, Volume: 63, Issue:20 ISSN: 1520-4804	Immobilized Metal Affinity Chromatography as a Drug Discovery Platform for Metalloenzyme Inhibitors.
AID1821246	Drug distribution in BALB/c mouse liver measured at 4 mg/kg, po or ip after 2 to 8 hrs after 0.5 hrs	2022	Journal of medicinal chemistry, 01-13, Volume: 65, Issue:1 ISSN: 1520-4804
AID1431812	Selectivity ratio of IC50 for human KDAC1 to IC50 for human KDAC3	2017	European journal of medicinal chemistry, Feb-15, Volume: 127ISSN: 1768-3254	Design and synthesis of benzodiazepine analogs as isoform-selective human lysine deacetylase inhibitors.
AID1399824	Inhibition of human recombinant SIRT1 using fluorogenic HDAC substrate after 20 mins by fluorimetrc method	2018	Bioorganic & medicinal chemistry letters, 09-15, Volume: 28, Issue:17 ISSN: 1464-3405	Squaramides as novel class I and IIB histone deacetylase inhibitors for topical treatment of cutaneous t-cell lymphoma.
AID1598093	Cytotoxicity against human HepG2 cells assessed as reduction in cell growth incubated for 48 hrs by CellTiter-Glo assay	2019	Journal of medicinal chemistry, 05-23, Volume: 62, Issue:10 ISSN: 1520-4804	Identification of 5-Substituted 2-Acylaminothiazoles That Activate Tat-Mediated Transcription in HIV-1 Latency Models.
AID1282300	Inhibition of HDAC6 in human HCT116 cells assessed as upregulation of alpha tubulin acetylation at 10 to 1000 nM after 6 hrs by Western blot analysis	2016	Journal of medicinal chemistry, Feb-25, Volume: 59, Issue:4 ISSN: 1520-4804	Discovery of Selective Histone Deacetylase 6 Inhibitors Using the Quinazoline as the Cap for the Treatment of Cancer.
AID1312916	Cytotoxicity against human HBL1 cells assessed as growth inhibition after 24 hrs by MTT assay	2016	Journal of medicinal chemistry, 06-09, Volume: 59, Issue:11 ISSN: 1520-4804	Development of Purine-Based Hydroxamic Acid Derivatives: Potent Histone Deacetylase Inhibitors with Marked in Vitro and in Vivo Antitumor Activities.
AID1312866	Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected insect Sf9 cells incubated for 2 hrs by kinase-glo assay	2016	Journal of medicinal chemistry, 06-09, Volume: 59, Issue:11 ISSN: 1520-4804	Development of Purine-Based Hydroxamic Acid Derivatives: Potent Histone Deacetylase Inhibitors with Marked in Vitro and in Vivo Antitumor Activities.
AID1210324	Activity of recombinant human CYP3A5 expressed in Escherichia coli JM109 co-expressing P450 reductase assessed as enzyme-mediated drug metabolism measured as compound remaining after 1 hr by LC-MS analysis	2012	Drug metabolism and disposition: the biological fate of chemicals, May, Volume: 40, Issue:5 ISSN: 1521-009X	Biocatalytic synthesis and structure elucidation of cyclized metabolites of the deacetylase inhibitor panobinostat (LBH589).
AID1845902	Reversal of HIV-1 latency infected in human U1 cells assessed as fold increase in p24 expression level at 31.1 nM incubated for 48 hrs by ELISA	2021	European journal of medicinal chemistry, Mar-05, Volume: 213ISSN: 1768-3254	HIV latency reversal agents: A potential path for functional cure?
AID1845914	Inhibition of HIV-1 latency in human CD4+ve Th cells infected NL4.3-Luc virus assessed as p24 expression level incubated for 48 hrs by v450 dye based flow cytometry	2021	European journal of medicinal chemistry, Mar-05, Volume: 213ISSN: 1768-3254	HIV latency reversal agents: A potential path for functional cure?
AID414980	Inhibition of Plasmodium falciparum HDAC1 expressed in Drosophila melanogaster S2 cells	2009	Journal of medicinal chemistry, Apr-23, Volume: 52, Issue:8 ISSN: 1520-4804	Identification and characterization of small molecule inhibitors of a class I histone deacetylase from Plasmodium falciparum.
AID1236466	Half-life in iv dosed human measured under phase 1 trial	2015	Bioorganic & medicinal chemistry, Aug-15, Volume: 23, Issue:16 ISSN: 1464-3391	Evaluation of histone deacetylase inhibitors (HDACi) as therapeutic leads for human African trypanosomiasis (HAT).
AID1676598	Binding affinity to cupric ion assessed as retention ratio by measuring compound detected in elution fraction/total compound detected at 2.55 umol by immobilized metal-ion affinity chromatography	2020	Journal of medicinal chemistry, 10-22, Volume: 63, Issue:20 ISSN: 1520-4804	Immobilized Metal Affinity Chromatography as a Drug Discovery Platform for Metalloenzyme Inhibitors.
AID1525777	Inhibition of HADC1 (unknown origin)	2020	Journal of medicinal chemistry, 01-09, Volume: 63, Issue:1 ISSN: 1520-4804	Old but Gold: Tracking the New Guise of Histone Deacetylase 6 (HDAC6) Enzyme as a Biomarker and Therapeutic Target in Rare Diseases.
AID1821197	Inhibition of human recombinant HDAC5 using Boc-Lys(triflouroacetyI)-AMC substrate incubated for 2 hrs by fluorescence based assay	2022	Journal of medicinal chemistry, 01-13, Volume: 65, Issue:1 ISSN: 1520-4804
AID1821202	Inhibition of human recombinant HDAC11 using Boc-Lys(triflouroacetyI)-AMC substrate incubated for 2 hrs by fluorescence based assay	2022	Journal of medicinal chemistry, 01-13, Volume: 65, Issue:1 ISSN: 1520-4804
AID1282243	Inhibition of recombinant HDAC9 (unknown origin) using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis	2016	Journal of medicinal chemistry, Feb-25, Volume: 59, Issue:4 ISSN: 1520-4804	Discovery of Selective Histone Deacetylase 6 Inhibitors Using the Quinazoline as the Cap for the Treatment of Cancer.
AID1399809	Clearance in human hepatocytes assessed per million cells at 1 uM after 5 to 90 mins by LC-MS/MS analysis	2018	Bioorganic & medicinal chemistry letters, 09-15, Volume: 28, Issue:17 ISSN: 1464-3405	Squaramides as novel class I and IIB histone deacetylase inhibitors for topical treatment of cutaneous t-cell lymphoma.
AID1236470	Trypanocidal activity against Trypanosoma brucei brucei assessed as killing of parasite densities of 10'4 to 10'6 cells/ml at 2.8 uM after 16 hrs by clonal dilution method	2015	Bioorganic & medicinal chemistry, Aug-15, Volume: 23, Issue:16 ISSN: 1464-3391	Evaluation of histone deacetylase inhibitors (HDACi) as therapeutic leads for human African trypanosomiasis (HAT).
AID1210350	Activity of recombinant human CYP2C8 expressed in Escherichia coli JM109 co-expressing P450 reductase assessed as enzyme-mediated drug metabolism measured as compound remaining after 1 hr by LC-MS analysis	2012	Drug metabolism and disposition: the biological fate of chemicals, May, Volume: 40, Issue:5 ISSN: 1521-009X	Biocatalytic synthesis and structure elucidation of cyclized metabolites of the deacetylase inhibitor panobinostat (LBH589).
AID1312895	Toxicity in NOD/SCID mouse xenografted with human MM1S cells assessed as mortality at 10 mg/kg, ip administered every 2 days for 6 days	2016	Journal of medicinal chemistry, 06-09, Volume: 59, Issue:11 ISSN: 1520-4804	Development of Purine-Based Hydroxamic Acid Derivatives: Potent Histone Deacetylase Inhibitors with Marked in Vitro and in Vivo Antitumor Activities.
AID1676596	Binding affinity to Ferric ion assessed as retention ratio by measuring compound detected in elution fraction/total compound detected at 2.55 umol by immobilized metal-ion affinity chromatography	2020	Journal of medicinal chemistry, 10-22, Volume: 63, Issue:20 ISSN: 1520-4804	Immobilized Metal Affinity Chromatography as a Drug Discovery Platform for Metalloenzyme Inhibitors.
AID1600735	Inhibition of HDAC in human CAL27 cells using Boc-Lys(epsilon-Ac)-AMC as substrate preincubated for 18 hrs followed by substrate addition and further incubation for 3 hrs by microplate reader based fluorescence assay	2019	Bioorganic & medicinal chemistry, 10-01, Volume: 27, Issue:19 ISSN: 1464-3391	Novel α,β-unsaturated hydroxamic acid derivatives overcome cisplatin resistance.
AID1821234	Antitumor activity against human MV4-11 cells xenografted in balb/c mouse assessed as increase accumulation of AcHH4 protein level at 4 mg/kg, ip measured after 8 hrs relative to control	2022	Journal of medicinal chemistry, 01-13, Volume: 65, Issue:1 ISSN: 1520-4804
AID1775552	Inhibition of recombinant HDAC6 (unknown origin)	2021	Journal of medicinal chemistry, 03-25, Volume: 64, Issue:6 ISSN: 1520-4804	Design and Synthesis of Novel Epigenetic Inhibitors Targeting Histone Deacetylases, DNA Methyltransferase 1, and Lysine Methyltransferase G9a with
AID1127840	Cytotoxicity against human M14 cells assessed as cell viability after 24 hrs using GF-AFC as substrate by ApoTox-Glo triplex assay	2014	Journal of medicinal chemistry, Feb-27, Volume: 57, Issue:4 ISSN: 1520-4804	Novel pyrrolidine diketopiperazines selectively inhibit melanoma cells via induction of late-onset apoptosis.
AID1210354	Activity of recombinant human CYP2C18 expressed in Escherichia coli JM109 co-expressing P450 reductase assessed as enzyme-mediated drug metabolism measured as compound remaining after 1 hr by LC-MS analysis	2012	Drug metabolism and disposition: the biological fate of chemicals, May, Volume: 40, Issue:5 ISSN: 1521-009X	Biocatalytic synthesis and structure elucidation of cyclized metabolites of the deacetylase inhibitor panobinostat (LBH589).
AID1399835	Selectivity ratio of Ki for human recombinant SIRT7 to Ki for human recombinant HDAC1	2018	Bioorganic & medicinal chemistry letters, 09-15, Volume: 28, Issue:17 ISSN: 1464-3405	Squaramides as novel class I and IIB histone deacetylase inhibitors for topical treatment of cutaneous t-cell lymphoma.
AID1421922	Antimalarial activity against Plasmodium falciparum 3D7 infected in human erythrocytes assessed as reduction in [3H]-hypoxanthine incorporation preincubated for 48 hrs followed by [3H]-hypoxanthine addition measured after 24 hrs by scintillation counting	2018	European journal of medicinal chemistry, Oct-05, Volume: 158ISSN: 1768-3254	One-pot, multi-component synthesis and structure-activity relationships of peptoid-based histone deacetylase (HDAC) inhibitors targeting malaria parasites.
AID1591858	Antiproliferative activity against human HepG2 cells measured after 72 hrs by CCK8 assay	2019	Bioorganic & medicinal chemistry letters, 08-15, Volume: 29, Issue:16 ISSN: 1464-3405	Discovery of novel 9H-purin derivatives as dual inhibitors of HDAC1 and CDK2.
AID1236449	Inhibition of human HDAC9	2015	Bioorganic & medicinal chemistry, Aug-15, Volume: 23, Issue:16 ISSN: 1464-3391	Evaluation of histone deacetylase inhibitors (HDACi) as therapeutic leads for human African trypanosomiasis (HAT).
AID1312849	Cytotoxicity against human MV4-11 cells assessed as growth inhibition after 24 hrs by MTT assay	2016	Journal of medicinal chemistry, 06-09, Volume: 59, Issue:11 ISSN: 1520-4804	Development of Purine-Based Hydroxamic Acid Derivatives: Potent Histone Deacetylase Inhibitors with Marked in Vitro and in Vivo Antitumor Activities.
AID1775569	Antiproliferative activity against human MM1.S cells assessed as inhibition of cell proliferation measured up to 72 hrs by CellTiter96 Aqueous one reagent based assay	2021	Journal of medicinal chemistry, 03-25, Volume: 64, Issue:6 ISSN: 1520-4804	Design and Synthesis of Novel Epigenetic Inhibitors Targeting Histone Deacetylases, DNA Methyltransferase 1, and Lysine Methyltransferase G9a with
AID1313950	Inhibition of C-terminal His-tagged human recombinant HDAC9 (604 to 1066 residues) expressed in baculovirus coexpressed in fall armyworm Sf9 cells using carboxyfluorescein (FAM)-labeled acetylated/ trifluoroacetylated peptide as substrate after 60 mins by	2016	Bioorganic & medicinal chemistry, 09-15, Volume: 24, Issue:18 ISSN: 1464-3391	Kinetic and structural insights into the binding of histone deacetylase 1 and 2 (HDAC1, 2) inhibitors.
AID496801	Inhibition of human HDAC1	2010	Nature chemical biology, Mar, Volume: 6, Issue:3 ISSN: 1552-4469	Chemical phylogenetics of histone deacetylases.
AID446345	Clearance in CD1 mouse at 15 mg/kg, po	2010	Journal of medicinal chemistry, Jan-28, Volume: 53, Issue:2 ISSN: 1520-4804	Synthesis and biological evaluation of N-hydroxyphenylacrylamides and N-hydroxypyridin-2-ylacrylamides as novel histone deacetylase inhibitors.
AID1559804	Inhibition of recombinant His6/GST-tagged human HDAC6 expressed in baculovirus infected High5 insect cells using Boc-Lys(epsion-acetyl)-AMC as substrate after 24 hrs by fluorescence based assay	2020	Journal of medicinal chemistry, 01-23, Volume: 63, Issue:2 ISSN: 1520-4804	Synthesis and in Vitro and in Vivo Biological Evaluation of Tissue-Specific Bisthiazole Histone Deacetylase (HDAC) Inhibitors.
AID1845899	Reversal of HIV-1 latency infected in human U1 cells assessed as fold increase in p24 expression level at 15.6 nM incubated for 48 hrs by ELISA	2021	European journal of medicinal chemistry, Mar-05, Volume: 213ISSN: 1768-3254	HIV latency reversal agents: A potential path for functional cure?
AID1282282	Antitumor activity against human Ramos cells xenografted in NOD/SCID mouse assessed as tumor mass change at 10 mg/kg, ip q2d for 6 days	2016	Journal of medicinal chemistry, Feb-25, Volume: 59, Issue:4 ISSN: 1520-4804	Discovery of Selective Histone Deacetylase 6 Inhibitors Using the Quinazoline as the Cap for the Treatment of Cancer.
AID1821249	Drug distribution in BALB/c mouse heart measured at 4 mg/kg, po or ip after 2 to 8 hrs after 0.5 hrs	2022	Journal of medicinal chemistry, 01-13, Volume: 65, Issue:1 ISSN: 1520-4804
AID1312919	Cytotoxicity against human SUDHL4 cells assessed as growth inhibition after 24 hrs by MTT assay	2016	Journal of medicinal chemistry, 06-09, Volume: 59, Issue:11 ISSN: 1520-4804	Development of Purine-Based Hydroxamic Acid Derivatives: Potent Histone Deacetylase Inhibitors with Marked in Vitro and in Vivo Antitumor Activities.
AID618092	Toxicity in nude BALB/c mouse xenografted with human HCT116 cells assessed as body weight loss at 50 mg/kg, po QD for 21 days measured on day 12	2011	Journal of medicinal chemistry, Jul-14, Volume: 54, Issue:13 ISSN: 1520-4804	Discovery of (2E)-3-{2-butyl-1-[2-(diethylamino)ethyl]-1H-benzimidazol-5-yl}-N-hydroxyacrylamide (SB939), an orally active histone deacetylase inhibitor with a superior preclinical profile.
AID1821193	AUC (0 to infinity) in CD-1 mouse at 50 mg/kg, po measured upto 24 hrs	2022	Journal of medicinal chemistry, 01-13, Volume: 65, Issue:1 ISSN: 1520-4804
AID1821221	Drug uptake in BALB/c mouse xenografted with human AML MV4-11 cells assessed as tumor tissue at 4 mg/kg ip measured after 0.5 to 6 hrs by LC-MS/MS	2022	Journal of medicinal chemistry, 01-13, Volume: 65, Issue:1 ISSN: 1520-4804
AID1313940	Inhibition full length human recombinant HDAC2 expressed in baculovirus coexpressed in fall armyworm Sf9 cells using carboxyfluorescein (FAM)-labeled acetylated/ trifluoroacetylated peptide as substrate after 60 mins by fluorescence assay	2016	Bioorganic & medicinal chemistry, 09-15, Volume: 24, Issue:18 ISSN: 1464-3391	Kinetic and structural insights into the binding of histone deacetylase 1 and 2 (HDAC1, 2) inhibitors.
AID1676597	Binding affinity to cupric ion assessed as performance ratio ratio by measuring product of accounting ratio and retention ratio at 2.55 umol by immobilized metal-ion affinity chromatography	2020	Journal of medicinal chemistry, 10-22, Volume: 63, Issue:20 ISSN: 1520-4804	Immobilized Metal Affinity Chromatography as a Drug Discovery Platform for Metalloenzyme Inhibitors.
AID1282230	Inhibition of human recombinant HDAC6 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis	2016	Journal of medicinal chemistry, Feb-25, Volume: 59, Issue:4 ISSN: 1520-4804	Discovery of Selective Histone Deacetylase 6 Inhibitors Using the Quinazoline as the Cap for the Treatment of Cancer.
AID446346	Volume of distribution at steady state in CD1 mouse at 15 mg/kg, po	2010	Journal of medicinal chemistry, Jan-28, Volume: 53, Issue:2 ISSN: 1520-4804	Synthesis and biological evaluation of N-hydroxyphenylacrylamides and N-hydroxypyridin-2-ylacrylamides as novel histone deacetylase inhibitors.
AID1236448	Inhibition of human HDAC7	2015	Bioorganic & medicinal chemistry, Aug-15, Volume: 23, Issue:16 ISSN: 1464-3391	Evaluation of histone deacetylase inhibitors (HDACi) as therapeutic leads for human African trypanosomiasis (HAT).
AID748113	Inhibition of HDAC2 (unknown origin) after 60 mins by fluorescence assay	2013	Journal of medicinal chemistry, Jun-13, Volume: 56, Issue:11 ISSN: 1520-4804	Discovery of the first histone deacetylase 6/8 dual inhibitors.
AID1846017	Anticancer activity against human UW426 cells assessed as reduction in cell viability incubated for 72 hrs by CCK assay	2021	European journal of medicinal chemistry, Apr-05, Volume: 215ISSN: 1768-3254	Medulloblastoma drugs in development: Current leads, trials and drawbacks.
AID1312868	Inhibition of HDAC6 in human A2780S cells assessed as tubulin acetylation incubated for 6 hrs by cytoblot assay	2016	Journal of medicinal chemistry, 06-09, Volume: 59, Issue:11 ISSN: 1520-4804	Development of Purine-Based Hydroxamic Acid Derivatives: Potent Histone Deacetylase Inhibitors with Marked in Vitro and in Vivo Antitumor Activities.
AID1600726	Selectivity index, ratio of IC50 for C-terminal His-fusion tagged/N-terminal Strep-2 tagged recombinant human HDAC8 (1 to 377 residues) expressed in insect cells to IC50 for C-terminal GST-tagged recombinant human HDAC2 (1 to 488 residues) expressed in Ba	2019	Bioorganic & medicinal chemistry, 10-01, Volume: 27, Issue:19 ISSN: 1464-3391	Novel α,β-unsaturated hydroxamic acid derivatives overcome cisplatin resistance.
AID1548755	Inhibition of recombinant human HDAC1 using Boc-Lys(acetyl)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis	2020	Journal of medicinal chemistry, 05-28, Volume: 63, Issue:10 ISSN: 1520-4804	Design of Hydrazide-Bearing HDACIs Based on Panobinostat and Their p53 and FLT3-ITD Dependency in Antileukemia Activity.
AID1236453	Cmax in po dosed human measured under phase 1 trial	2015	Bioorganic & medicinal chemistry, Aug-15, Volume: 23, Issue:16 ISSN: 1464-3391	Evaluation of histone deacetylase inhibitors (HDACi) as therapeutic leads for human African trypanosomiasis (HAT).
AID1542189	Inhibition of HDAC11 (unknown origin)	2019	Journal of medicinal chemistry, 04-11, Volume: 62, Issue:7 ISSN: 1520-4804	Kinase and Histone Deacetylase Hybrid Inhibitors for Cancer Therapy.
AID1210356	Activity of recombinant human CYP2C19 expressed in Escherichia coli JM109 co-expressing P450 reductase assessed as enzyme-mediated drug metabolism measured as compound remaining after 1 hr by LC-MS analysis	2012	Drug metabolism and disposition: the biological fate of chemicals, May, Volume: 40, Issue:5 ISSN: 1521-009X	Biocatalytic synthesis and structure elucidation of cyclized metabolites of the deacetylase inhibitor panobinostat (LBH589).
AID1421926	Selectivity index, ratio of IC50 for human NFF cells to IC50 for Plasmodium falciparum 3D7 infected in human erythrocytes	2018	European journal of medicinal chemistry, Oct-05, Volume: 158ISSN: 1768-3254	One-pot, multi-component synthesis and structure-activity relationships of peptoid-based histone deacetylase (HDAC) inhibitors targeting malaria parasites.
AID1236467	Half-life in po dosed human measured under phase 2 trial	2015	Bioorganic & medicinal chemistry, Aug-15, Volume: 23, Issue:16 ISSN: 1464-3391	Evaluation of histone deacetylase inhibitors (HDACi) as therapeutic leads for human African trypanosomiasis (HAT).
AID1676601	Binding affinity to Zinc ion assessed as retention ratio by measuring compound detected in elution fraction/total compound detected at 2.55 umol by immobilized metal-ion affinity chromatography	2020	Journal of medicinal chemistry, 10-22, Volume: 63, Issue:20 ISSN: 1520-4804	Immobilized Metal Affinity Chromatography as a Drug Discovery Platform for Metalloenzyme Inhibitors.
AID748109	Inhibition of HDAC6 (unknown origin) after 60 mins by fluorescence assay	2013	Journal of medicinal chemistry, Jun-13, Volume: 56, Issue:11 ISSN: 1520-4804	Discovery of the first histone deacetylase 6/8 dual inhibitors.
AID1821238	Drug distribution in BALB/c mouse spleen measured at 4 mg/kg, po or ip after 0.5 hrs	2022	Journal of medicinal chemistry, 01-13, Volume: 65, Issue:1 ISSN: 1520-4804
AID1882467	Inhibition of HDAC8 (unknown origin)	2022	Journal of medicinal chemistry, 02-24, Volume: 65, Issue:4 ISSN: 1520-4804	Chasing a Breath of Fresh Air in Cystic Fibrosis (CF): Therapeutic Potential of Selective HDAC6 Inhibitors to Tackle Multiple Pathways in CF Pathophysiology.
AID1846016	Anticancer activity against human UW228 cells assessed as reduction in cell viability incubated for 72 hrs by CCK assay	2021	European journal of medicinal chemistry, Apr-05, Volume: 215ISSN: 1768-3254	Medulloblastoma drugs in development: Current leads, trials and drawbacks.
AID1431817	Selectivity ratio of IC50 for human KDAC3 to IC50 for human KDAC6	2017	European journal of medicinal chemistry, Feb-15, Volume: 127ISSN: 1768-3254	Design and synthesis of benzodiazepine analogs as isoform-selective human lysine deacetylase inhibitors.
AID1559810	Inhibition of recombinant N-terminal GST-tagged full length human HDAC5 expressed in baculovirus infected Sf9 cells using Ac-Leu-Gly-Lys(Tfa)-AMC as substrate after 24 hrs by fluorescence based assay	2020	Journal of medicinal chemistry, 01-23, Volume: 63, Issue:2 ISSN: 1520-4804	Synthesis and in Vitro and in Vivo Biological Evaluation of Tissue-Specific Bisthiazole Histone Deacetylase (HDAC) Inhibitors.
AID1312861	Inhibition of full length human recombinant HDAC11 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence	2016	Journal of medicinal chemistry, 06-09, Volume: 59, Issue:11 ISSN: 1520-4804	Development of Purine-Based Hydroxamic Acid Derivatives: Potent Histone Deacetylase Inhibitors with Marked in Vitro and in Vivo Antitumor Activities.
AID1210352	Activity of recombinant human CYP2C9 expressed in Escherichia coli JM109 co-expressing P450 reductase assessed as enzyme-mediated drug metabolism measured as compound remaining after 1 hr by LC-MS analysis	2012	Drug metabolism and disposition: the biological fate of chemicals, May, Volume: 40, Issue:5 ISSN: 1521-009X	Biocatalytic synthesis and structure elucidation of cyclized metabolites of the deacetylase inhibitor panobinostat (LBH589).
AID1548759	Inhibition of recombinant human C-terminal GST/His-tagged HDAC3 (1 to 428 residues) co-expressed with human N-terminal GST-tagged NCOR2 (395 to 489 residues) in baculovirus infected Sf9 cells using Boc-Lys(acetyl)-AMC as substrate preincubated for 10 mins	2020	Journal of medicinal chemistry, 05-28, Volume: 63, Issue:10 ISSN: 1520-4804	Design of Hydrazide-Bearing HDACIs Based on Panobinostat and Their p53 and FLT3-ITD Dependency in Antileukemia Activity.
AID1399821	Inhibition of human recombinant HDAC9 using fluorogenic HDAC substrate class 2a after 30 mins by fluorimetrc method	2018	Bioorganic & medicinal chemistry letters, 09-15, Volume: 28, Issue:17 ISSN: 1464-3405	Squaramides as novel class I and IIB histone deacetylase inhibitors for topical treatment of cutaneous t-cell lymphoma.
AID1589102	Potency index, ratio of IC50 for BnNHC to IC50 for test compound for inhibition Class 1 histone deacetylase in human HeLa nuclear extracts using Fluor-de- Lys-green substrate by fluorescence assay	2019	Bioorganic & medicinal chemistry letters, 09-15, Volume: 29, Issue:18 ISSN: 1464-3405	Exploring hydroxamic acid inhibitors of HDAC1 and HDAC2 using small molecule tools and molecular or homology modelling.
AID750109	Inhibition of HDAC in human HeLa cells using Fluor de Lys as substrate by fluorescence assay	2013	Bioorganic & medicinal chemistry letters, Jun-01, Volume: 23, Issue:11 ISSN: 1464-3405	Design, synthesis and biological evaluation of indeno[1,2-d]thiazole derivatives as potent histone deacetylase inhibitors.
AID1559814	Inhibition of recombinant human His6/GST-tagged HDAC10 expressed in baculovirus infected High5 insect cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as susbtrate after 24 hrs by fluorescence based assay	2020	Journal of medicinal chemistry, 01-23, Volume: 63, Issue:2 ISSN: 1520-4804	Synthesis and in Vitro and in Vivo Biological Evaluation of Tissue-Specific Bisthiazole Histone Deacetylase (HDAC) Inhibitors.
AID1282288	Toxicity in Balb/c nude mouse xenografted with human HCT116 cells assessed as change in body weight at 10 mg/kg, ip q2d for 6 days	2016	Journal of medicinal chemistry, Feb-25, Volume: 59, Issue:4 ISSN: 1520-4804	Discovery of Selective Histone Deacetylase 6 Inhibitors Using the Quinazoline as the Cap for the Treatment of Cancer.
AID1542180	Inhibition of HDAC2 (unknown origin)	2019	Journal of medicinal chemistry, 04-11, Volume: 62, Issue:7 ISSN: 1520-4804	Kinase and Histone Deacetylase Hybrid Inhibitors for Cancer Therapy.
AID1371080	Cytotoxicity against HEK293 cells after 48 hrs by resazurin assay	2017	Journal of medicinal chemistry, 06-22, Volume: 60, Issue:12 ISSN: 1520-4804	Lysine Deacetylase Inhibitors in Parasites: Past, Present, and Future Perspectives.
AID1559809	Inhibition of recombinant human His6/GST-tagged HDAC4 expressed in baculovirus infected High5 insect cells using Ac-Leu-Gly-Lys(Tfa)-AMC as substrate after 24 hrs by fluorescence based assay	2020	Journal of medicinal chemistry, 01-23, Volume: 63, Issue:2 ISSN: 1520-4804	Synthesis and in Vitro and in Vivo Biological Evaluation of Tissue-Specific Bisthiazole Histone Deacetylase (HDAC) Inhibitors.
AID1236457	AUC in po dosed human measured under phase 1 trial	2015	Bioorganic & medicinal chemistry, Aug-15, Volume: 23, Issue:16 ISSN: 1464-3391	Evaluation of histone deacetylase inhibitors (HDACi) as therapeutic leads for human African trypanosomiasis (HAT).
AID1548737	Inhibition of recombinant HDAC1 (unknown origin)	2020	Journal of medicinal chemistry, 05-28, Volume: 63, Issue:10 ISSN: 1520-4804	Design of Hydrazide-Bearing HDACIs Based on Panobinostat and Their p53 and FLT3-ITD Dependency in Antileukemia Activity.
AID1591855	Inhibition of wild-type human N-terminal GST-tagged CDK2/cycA2 expressed in Sf21 insect cells at 100 nM using FAM-labelled substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence assay relative to contr	2019	Bioorganic & medicinal chemistry letters, 08-15, Volume: 29, Issue:16 ISSN: 1464-3405	Discovery of novel 9H-purin derivatives as dual inhibitors of HDAC1 and CDK2.
AID1312914	Cytotoxicity against human MM1S cells assessed as growth inhibition after 24 hrs by MTT assay	2016	Journal of medicinal chemistry, 06-09, Volume: 59, Issue:11 ISSN: 1520-4804	Development of Purine-Based Hydroxamic Acid Derivatives: Potent Histone Deacetylase Inhibitors with Marked in Vitro and in Vivo Antitumor Activities.
AID1559854	Antiproliferative activity against human MCF7 cells assessed as reduction in cell growth after 72 hrs	2020	Journal of medicinal chemistry, 01-23, Volume: 63, Issue:2 ISSN: 1520-4804	Synthesis and in Vitro and in Vivo Biological Evaluation of Tissue-Specific Bisthiazole Histone Deacetylase (HDAC) Inhibitors.
AID1399832	Selectivity ratio of Ki for human recombinant SIRT1 to Ki for human recombinant HDAC1	2018	Bioorganic & medicinal chemistry letters, 09-15, Volume: 28, Issue:17 ISSN: 1464-3405	Squaramides as novel class I and IIB histone deacetylase inhibitors for topical treatment of cutaneous t-cell lymphoma.
AID619043	Antiproliferative activity against human A2780 cells after 96 hrs by celltiter 96 assay	2011	Journal of medicinal chemistry, Jul-14, Volume: 54, Issue:13 ISSN: 1520-4804	Discovery of (2E)-3-{2-butyl-1-[2-(diethylamino)ethyl]-1H-benzimidazol-5-yl}-N-hydroxyacrylamide (SB939), an orally active histone deacetylase inhibitor with a superior preclinical profile.
AID1236462	Tmax in iv dosed human measured under phase 1 trial	2015	Bioorganic & medicinal chemistry, Aug-15, Volume: 23, Issue:16 ISSN: 1464-3391	Evaluation of histone deacetylase inhibitors (HDACi) as therapeutic leads for human African trypanosomiasis (HAT).
AID1548274	Antiproliferative activity against bortezomib resistant human KM3/BTZ cells incubated for 48 hrs by MTT assay	2020	Journal of medicinal chemistry, 05-14, Volume: 63, Issue:9 ISSN: 1520-4804
AID1548757	Inhibition of recombinant human C-terminal GST/His-tagged HDAC3 (1 to 428 residues) co-expressed with human N-terminal GST-tagged NCOR2 (395 to 489 residues) in baculovirus infected Sf9 cells using Boc-Lys(acetyl)-AMC as substrate preincubated for 60 mins	2020	Journal of medicinal chemistry, 05-28, Volume: 63, Issue:10 ISSN: 1520-4804	Design of Hydrazide-Bearing HDACIs Based on Panobinostat and Their p53 and FLT3-ITD Dependency in Antileukemia Activity.
AID1236459	AUC in po dosed human measured under phase 2 trial	2015	Bioorganic & medicinal chemistry, Aug-15, Volume: 23, Issue:16 ISSN: 1464-3391	Evaluation of histone deacetylase inhibitors (HDACi) as therapeutic leads for human African trypanosomiasis (HAT).
AID1548744	Inhibition of recombinant HDAC9 (unknown origin)	2020	Journal of medicinal chemistry, 05-28, Volume: 63, Issue:10 ISSN: 1520-4804	Design of Hydrazide-Bearing HDACIs Based on Panobinostat and Their p53 and FLT3-ITD Dependency in Antileukemia Activity.
AID1821241	Drug distribution in BALB/c mouse gut measured at 4 mg/kg, po or ip after 0.5 hrs after 0.5 hrs	2022	Journal of medicinal chemistry, 01-13, Volume: 65, Issue:1 ISSN: 1520-4804
AID1785449	Inhibition of HDAC1 (unknown origin) using Ac-peptide-AMC as substrate incubated for 1 hr by fluorescence method	2021	Journal of medicinal chemistry, 10-28, Volume: 64, Issue:20 ISSN: 1520-4804
AID1441630	Inhibition of recombinant human LTA4H aminopeptidase activity expressed in Escherichia coli BL21 (DE3) pLysS assessed as formation of p-NA from Ala-p-NA preincubated for 10 mins followed by substrate addition measured after 10 mins	2017	Journal of medicinal chemistry, 03-09, Volume: 60, Issue:5 ISSN: 1520-4804	Drug Repurposing of Histone Deacetylase Inhibitors That Alleviate Neutrophilic Inflammation in Acute Lung Injury and Idiopathic Pulmonary Fibrosis via Inhibiting Leukotriene A4 Hydrolase and Blocking LTB4 Biosynthesis.
AID1591853	Inhibition of recombinant human full-length C-terminal FLAG-tagged HDAC1 expressed in baculovirus expression system using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay	2019	Bioorganic & medicinal chemistry letters, 08-15, Volume: 29, Issue:16 ISSN: 1464-3405	Discovery of novel 9H-purin derivatives as dual inhibitors of HDAC1 and CDK2.
AID1542183	Inhibition of HDAC5 (unknown origin)	2019	Journal of medicinal chemistry, 04-11, Volume: 62, Issue:7 ISSN: 1520-4804	Kinase and Histone Deacetylase Hybrid Inhibitors for Cancer Therapy.
AID1126987	Inhibition of HDAC2 in human U937 cells assessed as increase of intracellular acetylated histone H3 level at 1 uM after 24 hrs by Western blot analysis	2014	Journal of medicinal chemistry, Apr-24, Volume: 57, Issue:8 ISSN: 1520-4804	Discovery of the first N-hydroxycinnamamide-based histone deacetylase 1/3 dual inhibitors with potent oral antitumor activity.
AID1676595	Binding affinity to Ferric ion assessed as performance ratio ratio by measuring product of accounting ratio and retention ratio at 2.55 umol by immobilized metal-ion affinity chromatography	2020	Journal of medicinal chemistry, 10-22, Volume: 63, Issue:20 ISSN: 1520-4804	Immobilized Metal Affinity Chromatography as a Drug Discovery Platform for Metalloenzyme Inhibitors.
AID1236443	Inhibition of human HDAC2	2015	Bioorganic & medicinal chemistry, Aug-15, Volume: 23, Issue:16 ISSN: 1464-3391	Evaluation of histone deacetylase inhibitors (HDACi) as therapeutic leads for human African trypanosomiasis (HAT).
AID1399816	Inhibition of human recombinant HDAC3 using fluorogenic HDAC substrate after 10 mins by spectrophotometric method	2018	Bioorganic & medicinal chemistry letters, 09-15, Volume: 28, Issue:17 ISSN: 1464-3405	Squaramides as novel class I and IIB histone deacetylase inhibitors for topical treatment of cutaneous t-cell lymphoma.
AID1312853	Inhibition of full length C-terminal His-tagged human recombinant HDAC3/NCOR2 (395 to 489 residues) expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substr	2016	Journal of medicinal chemistry, 06-09, Volume: 59, Issue:11 ISSN: 1520-4804	Development of Purine-Based Hydroxamic Acid Derivatives: Potent Histone Deacetylase Inhibitors with Marked in Vitro and in Vivo Antitumor Activities.
AID1821195	Oral bioavailability in CD-1 mouse at 50 mg/kg measured upto 24 hrs	2022	Journal of medicinal chemistry, 01-13, Volume: 65, Issue:1 ISSN: 1520-4804
AID1312852	Inhibition of full length human recombinant HDAC2 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence a	2016	Journal of medicinal chemistry, 06-09, Volume: 59, Issue:11 ISSN: 1520-4804	Development of Purine-Based Hydroxamic Acid Derivatives: Potent Histone Deacetylase Inhibitors with Marked in Vitro and in Vivo Antitumor Activities.
AID1431811	Selectivity ratio of IC50 for human KDAC3 to IC50 for human KDAC1	2017	European journal of medicinal chemistry, Feb-15, Volume: 127ISSN: 1768-3254	Design and synthesis of benzodiazepine analogs as isoform-selective human lysine deacetylase inhibitors.
AID1210332	Activity of recombinant human CYP2D6 expressed in supersomes assessed as enzyme-mediated drug metabolism measured as compound remaining at 10 uM after 1 hr by LC-MS analysis	2012	Drug metabolism and disposition: the biological fate of chemicals, May, Volume: 40, Issue:5 ISSN: 1521-009X	Biocatalytic synthesis and structure elucidation of cyclized metabolites of the deacetylase inhibitor panobinostat (LBH589).
AID1542182	Inhibition of HDAC4 (unknown origin)	2019	Journal of medicinal chemistry, 04-11, Volume: 62, Issue:7 ISSN: 1520-4804	Kinase and Histone Deacetylase Hybrid Inhibitors for Cancer Therapy.
AID1589104	Potency index, ratio of IC50 for belinostat-1 to IC50 for test compound for inhibition Class 1 histone deacetylase in human HeLa nuclear extracts using Fluor-de- Lys-green substrate by fluorescence assay	2019	Bioorganic & medicinal chemistry letters, 09-15, Volume: 29, Issue:18 ISSN: 1464-3405	Exploring hydroxamic acid inhibitors of HDAC1 and HDAC2 using small molecule tools and molecular or homology modelling.
AID1399810	Solubility in PG/EtOH (96%) at 30 mg/mL after 24 hrs by UV-spectrometric method	2018	Bioorganic & medicinal chemistry letters, 09-15, Volume: 28, Issue:17 ISSN: 1464-3405	Squaramides as novel class I and IIB histone deacetylase inhibitors for topical treatment of cutaneous t-cell lymphoma.
AID1548933	Mutagenecity in Salmonella typhimurium TA100 at 10 uM in presence of S9 liver homogenate after 2 to 3 days by mini-Ames test	2020	Journal of medicinal chemistry, 05-28, Volume: 63, Issue:10 ISSN: 1520-4804	Design of Hydrazide-Bearing HDACIs Based on Panobinostat and Their p53 and FLT3-ITD Dependency in Antileukemia Activity.
AID1441699	Inhibition of recombinant human LTA4H aminopeptidase activity expressed in Escherichia coli BL21 (DE3) pLysS assessed as formation of p-NA from Ala-p-NA at 10 uM preincubated for 10 mins followed by substrate addition measured after 10 mins	2017	Journal of medicinal chemistry, 03-09, Volume: 60, Issue:5 ISSN: 1520-4804	Drug Repurposing of Histone Deacetylase Inhibitors That Alleviate Neutrophilic Inflammation in Acute Lung Injury and Idiopathic Pulmonary Fibrosis via Inhibiting Leukotriene A4 Hydrolase and Blocking LTB4 Biosynthesis.
AID1431804	Inhibition of human KDAC6 using FITC-labeled histone H4 acetylated peptide as substrate after 60 mins by fluorescence assay	2017	European journal of medicinal chemistry, Feb-15, Volume: 127ISSN: 1768-3254	Design and synthesis of benzodiazepine analogs as isoform-selective human lysine deacetylase inhibitors.
AID1441631	Inhibition of recombinant human LTA4H Epoxide Hydrolase expressed in Escherichia coli BL21 (DE3) pLysS preincubated for 10 mins followed by addition of LTA4 as substrate measured after 15 mins by reverse-phase HPLC analysis	2017	Journal of medicinal chemistry, 03-09, Volume: 60, Issue:5 ISSN: 1520-4804	Drug Repurposing of Histone Deacetylase Inhibitors That Alleviate Neutrophilic Inflammation in Acute Lung Injury and Idiopathic Pulmonary Fibrosis via Inhibiting Leukotriene A4 Hydrolase and Blocking LTB4 Biosynthesis.
AID1542179	Inhibition of HDAC1 (unknown origin)	2019	Journal of medicinal chemistry, 04-11, Volume: 62, Issue:7 ISSN: 1520-4804	Kinase and Histone Deacetylase Hybrid Inhibitors for Cancer Therapy.
AID619051	Competitive inhibition of HDAC6 using KI-104 as substrate by fluorescence assay	2011	Journal of medicinal chemistry, Jul-14, Volume: 54, Issue:13 ISSN: 1520-4804	Discovery of (2E)-3-{2-butyl-1-[2-(diethylamino)ethyl]-1H-benzimidazol-5-yl}-N-hydroxyacrylamide (SB939), an orally active histone deacetylase inhibitor with a superior preclinical profile.
AID1236458	AUC in iv dosed human measured under phase 1 trial	2015	Bioorganic & medicinal chemistry, Aug-15, Volume: 23, Issue:16 ISSN: 1464-3391	Evaluation of histone deacetylase inhibitors (HDACi) as therapeutic leads for human African trypanosomiasis (HAT).
AID1821250	Drug distribution in BALB/c mouse brain measured at 4 mg/kg, po or ip after 2 to 8 hrs after 0.5 hrs	2022	Journal of medicinal chemistry, 01-13, Volume: 65, Issue:1 ISSN: 1520-4804
AID1821247	Drug distribution in BALB/c mouse kidney measured at 4 mg/kg, po or ip after 2 to 8 hrs after 0.5 hrs	2022	Journal of medicinal chemistry, 01-13, Volume: 65, Issue:1 ISSN: 1520-4804
AID1821235	Antitumor activity against human MV4-11 cells xenografted in balb/c mouse assessed as increase in accumulation of AcHH3 protein level at 4 mg/kg, ip measured after 8 hrs relative to control	2022	Journal of medicinal chemistry, 01-13, Volume: 65, Issue:1 ISSN: 1520-4804
AID1548738	Inhibition of recombinant HDAC2 (unknown origin)	2020	Journal of medicinal chemistry, 05-28, Volume: 63, Issue:10 ISSN: 1520-4804	Design of Hydrazide-Bearing HDACIs Based on Panobinostat and Their p53 and FLT3-ITD Dependency in Antileukemia Activity.
AID1598139	Activation of Tat-mediated HIV1 transcription in J-Lat 10.6 cells harboring LTR driven GFP reporter co-expressing CMV driven RFP reporter assessed as maximum LTR activity at 0.1 uM incubated for 48 hr by FACSCalibur flow cytometry relative to control	2019	Journal of medicinal chemistry, 05-23, Volume: 62, Issue:10 ISSN: 1520-4804	Identification of 5-Substituted 2-Acylaminothiazoles That Activate Tat-Mediated Transcription in HIV-1 Latency Models.
AID1321704	Inhibition of recombinant HDAC1 (unknown origin)	2016	Journal of medicinal chemistry, 10-13, Volume: 59, Issue:19 ISSN: 1520-4804	Design, Synthesis, and Biological Evaluation of First-in-Class Dual Acting Histone Deacetylases (HDACs) and Phosphodiesterase 5 (PDE5) Inhibitors for the Treatment of Alzheimer's Disease.
AID1312888	Antitumor activity against human MM1S cells xenografted in NOD/SCID mouse assessed as change in tumor mass at 10 mg/kg, ip administered every 2 days for 6 days measured every 2 days of compound dosing relative to control	2016	Journal of medicinal chemistry, 06-09, Volume: 59, Issue:11 ISSN: 1520-4804	Development of Purine-Based Hydroxamic Acid Derivatives: Potent Histone Deacetylase Inhibitors with Marked in Vitro and in Vivo Antitumor Activities.
AID1371081	Selectivity index, ratio of IC50 for human NFF cells to IC50 for Plasmodium falciparum	2017	Journal of medicinal chemistry, 06-22, Volume: 60, Issue:12 ISSN: 1520-4804	Lysine Deacetylase Inhibitors in Parasites: Past, Present, and Future Perspectives.
AID1399827	Inhibition of SIRT7 (unknown origin)	2018	Bioorganic & medicinal chemistry letters, 09-15, Volume: 28, Issue:17 ISSN: 1464-3405	Squaramides as novel class I and IIB histone deacetylase inhibitors for topical treatment of cutaneous t-cell lymphoma.
AID1600734	Antiproliferative activity against human A2780 cells after 72 hrs by microplate reader based MTT assay	2019	Bioorganic & medicinal chemistry, 10-01, Volume: 27, Issue:19 ISSN: 1464-3391	Novel α,β-unsaturated hydroxamic acid derivatives overcome cisplatin resistance.
AID1282302	Inhibition of HDAC1/2/3 in human MV4-11 cells assessed as upregulation of histone H3 acetylation at 10 to 1000 nM after 6 hrs by Western blot analysis	2016	Journal of medicinal chemistry, Feb-25, Volume: 59, Issue:4 ISSN: 1520-4804	Discovery of Selective Histone Deacetylase 6 Inhibitors Using the Quinazoline as the Cap for the Treatment of Cancer.
AID1558024	Induction of apoptosis in mouse SM1 cells at 100 nM by caspase3/7 reagent based luminescence assay	2019	Journal of medicinal chemistry, 09-26, Volume: 62, Issue:18 ISSN: 1520-4804	Discovery of a New Isoxazole-3-hydroxamate-Based Histone Deacetylase 6 Inhibitor SS-208 with Antitumor Activity in Syngeneic Melanoma Mouse Models.
AID1282242	Inhibition of recombinant HDAC7 (unknown origin) using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis	2016	Journal of medicinal chemistry, Feb-25, Volume: 59, Issue:4 ISSN: 1520-4804	Discovery of Selective Histone Deacetylase 6 Inhibitors Using the Quinazoline as the Cap for the Treatment of Cancer.
AID748111	Inhibition of HDAC4 (unknown origin) after 60 mins by fluorescence assay	2013	Journal of medicinal chemistry, Jun-13, Volume: 56, Issue:11 ISSN: 1520-4804	Discovery of the first histone deacetylase 6/8 dual inhibitors.
AID748112	Inhibition of HDAC3 (unknown origin) after 60 mins by fluorescence assay	2013	Journal of medicinal chemistry, Jun-13, Volume: 56, Issue:11 ISSN: 1520-4804	Discovery of the first histone deacetylase 6/8 dual inhibitors.
AID1312859	Inhibition of full length human recombinant HDAC6 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence a	2016	Journal of medicinal chemistry, 06-09, Volume: 59, Issue:11 ISSN: 1520-4804	Development of Purine-Based Hydroxamic Acid Derivatives: Potent Histone Deacetylase Inhibitors with Marked in Vitro and in Vivo Antitumor Activities.
AID1282238	Inhibition of recombinant HDAC2 (unknown origin) using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis	2016	Journal of medicinal chemistry, Feb-25, Volume: 59, Issue:4 ISSN: 1520-4804	Discovery of Selective Histone Deacetylase 6 Inhibitors Using the Quinazoline as the Cap for the Treatment of Cancer.
AID1236454	Cmax in iv dosed human measured under phase 1 trial	2015	Bioorganic & medicinal chemistry, Aug-15, Volume: 23, Issue:16 ISSN: 1464-3391	Evaluation of histone deacetylase inhibitors (HDACi) as therapeutic leads for human African trypanosomiasis (HAT).
AID1542184	Inhibition of HDAC6 (unknown origin)	2019	Journal of medicinal chemistry, 04-11, Volume: 62, Issue:7 ISSN: 1520-4804	Kinase and Histone Deacetylase Hybrid Inhibitors for Cancer Therapy.
AID1602601	Cytotoxicity against mouse KPC monolayer cells assessed as reduction in tumor spheroid intensity after 72 hrs by Alamar Blue assay	2019	Journal of medicinal chemistry, 03-14, Volume: 62, Issue:5 ISSN: 1520-4804	Identification and Characterization of AES-135, a Hydroxamic Acid-Based HDAC Inhibitor That Prolongs Survival in an Orthotopic Mouse Model of Pancreatic Cancer.
AID748110	Inhibition of HDAC5 (unknown origin) after 60 mins by fluorescence assay	2013	Journal of medicinal chemistry, Jun-13, Volume: 56, Issue:11 ISSN: 1520-4804	Discovery of the first histone deacetylase 6/8 dual inhibitors.
AID1312918	Cytotoxicity against human Raji cells assessed as growth inhibition after 24 hrs by MTT assay	2016	Journal of medicinal chemistry, 06-09, Volume: 59, Issue:11 ISSN: 1520-4804	Development of Purine-Based Hydroxamic Acid Derivatives: Potent Histone Deacetylase Inhibitors with Marked in Vitro and in Vivo Antitumor Activities.
AID1312915	Cytotoxicity against human OCI-LY1 cells assessed as growth inhibition after 24 hrs by MTT assay	2016	Journal of medicinal chemistry, 06-09, Volume: 59, Issue:11 ISSN: 1520-4804	Development of Purine-Based Hydroxamic Acid Derivatives: Potent Histone Deacetylase Inhibitors with Marked in Vitro and in Vivo Antitumor Activities.
AID1312909	Toxicity in NOD/SCID mouse xenografted with human MM1S cells assessed as body weight loss at 10 mg/kg, ip administered every 2 days for 6 days measured on day 12 post last dose	2016	Journal of medicinal chemistry, 06-09, Volume: 59, Issue:11 ISSN: 1520-4804	Development of Purine-Based Hydroxamic Acid Derivatives: Potent Histone Deacetylase Inhibitors with Marked in Vitro and in Vivo Antitumor Activities.
AID1210326	Activity of recombinant human CYP4A11 expressed in Escherichia coli JM109 co-expressing P450 reductase assessed as enzyme-mediated drug metabolism measured as compound remaining after 1 hr by LC-MS analysis	2012	Drug metabolism and disposition: the biological fate of chemicals, May, Volume: 40, Issue:5 ISSN: 1521-009X	Biocatalytic synthesis and structure elucidation of cyclized metabolites of the deacetylase inhibitor panobinostat (LBH589).
AID1399815	Inhibition of human recombinant HDAC2 using fluorogenic HDAC substrate after 15 mins by fluorimetrc method	2018	Bioorganic & medicinal chemistry letters, 09-15, Volume: 28, Issue:17 ISSN: 1464-3405	Squaramides as novel class I and IIB histone deacetylase inhibitors for topical treatment of cutaneous t-cell lymphoma.
AID1431814	Selectivity ratio of IC50 for human KDAC8 to IC50 for human KDAC1	2017	European journal of medicinal chemistry, Feb-15, Volume: 127ISSN: 1768-3254	Design and synthesis of benzodiazepine analogs as isoform-selective human lysine deacetylase inhibitors.
AID1127852	Induction of apoptosis human M14 cells assessed as caspase activity at 100 uM after 4 hrs using DEVD peptide as substrate by ApoTox-Glo triplex assay	2014	Journal of medicinal chemistry, Feb-27, Volume: 57, Issue:4 ISSN: 1520-4804	Novel pyrrolidine diketopiperazines selectively inhibit melanoma cells via induction of late-onset apoptosis.
AID1600729	Inhibition of N-terminal GST-tagged recombinant human HDAC6 (1 to 1215 residues) expressed in Baculovirus infected insect cells using Boc-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubation for 90 mins me	2019	Bioorganic & medicinal chemistry, 10-01, Volume: 27, Issue:19 ISSN: 1464-3391	Novel α,β-unsaturated hydroxamic acid derivatives overcome cisplatin resistance.
AID1282245	Inhibition of recombinant HDAC11 (unknown origin) using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis	2016	Journal of medicinal chemistry, Feb-25, Volume: 59, Issue:4 ISSN: 1520-4804	Discovery of Selective Histone Deacetylase 6 Inhibitors Using the Quinazoline as the Cap for the Treatment of Cancer.
AID1236450	Inhibition of human HDAC6	2015	Bioorganic & medicinal chemistry, Aug-15, Volume: 23, Issue:16 ISSN: 1464-3391	Evaluation of histone deacetylase inhibitors (HDACi) as therapeutic leads for human African trypanosomiasis (HAT).
AID748106	Inhibition of HDAC8 (unknown origin) after 60 mins by fluorescence assay	2013	Journal of medicinal chemistry, Jun-13, Volume: 56, Issue:11 ISSN: 1520-4804	Discovery of the first histone deacetylase 6/8 dual inhibitors.
AID1312869	Inhibition of HDAC1/2/3 in human A2780S cells assessed as histone H3 acetylation incubated for 6 hrs by cytoblot assay	2016	Journal of medicinal chemistry, 06-09, Volume: 59, Issue:11 ISSN: 1520-4804	Development of Purine-Based Hydroxamic Acid Derivatives: Potent Histone Deacetylase Inhibitors with Marked in Vitro and in Vivo Antitumor Activities.
AID1210338	Inhibition of HDAC6 (unknown origin) expressed in HEK293 cells using [3H]acetylated human histone H4 peptide as substrate by scintillation counting	2012	Drug metabolism and disposition: the biological fate of chemicals, May, Volume: 40, Issue:5 ISSN: 1521-009X	Biocatalytic synthesis and structure elucidation of cyclized metabolites of the deacetylase inhibitor panobinostat (LBH589).
AID619044	Antiproliferative activity against human HCT116 cells after 96 hrs by celltiter 96 assay	2011	Journal of medicinal chemistry, Jul-14, Volume: 54, Issue:13 ISSN: 1520-4804	Discovery of (2E)-3-{2-butyl-1-[2-(diethylamino)ethyl]-1H-benzimidazol-5-yl}-N-hydroxyacrylamide (SB939), an orally active histone deacetylase inhibitor with a superior preclinical profile.
AID1282231	Inhibition of human recombinant HDAC8 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis	2016	Journal of medicinal chemistry, Feb-25, Volume: 59, Issue:4 ISSN: 1520-4804	Discovery of Selective Histone Deacetylase 6 Inhibitors Using the Quinazoline as the Cap for the Treatment of Cancer.
AID1821216	Antitumor activity against human MV4-11 cells xenografted in BALB/c mouse assessed as tumor growth inhibition at 2 to 4 mg/kg, po administered for 24 days	2022	Journal of medicinal chemistry, 01-13, Volume: 65, Issue:1 ISSN: 1520-4804
AID1598133	Selectivity ratio of EC50 for activation of non-specific gene expression in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as CMV driven gene expression to EC50 for activation of Tat-mediated HIV1 t	2019	Journal of medicinal chemistry, 05-23, Volume: 62, Issue:10 ISSN: 1520-4804	Identification of 5-Substituted 2-Acylaminothiazoles That Activate Tat-Mediated Transcription in HIV-1 Latency Models.
AID1559808	Inhibition of recombinant human His6/GST-tagged HDAC2 expressed in baculovirus infected High5 insect cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as susbtrate after 24 hrs by fluorescence based assay	2020	Journal of medicinal chemistry, 01-23, Volume: 63, Issue:2 ISSN: 1520-4804	Synthesis and in Vitro and in Vivo Biological Evaluation of Tissue-Specific Bisthiazole Histone Deacetylase (HDAC) Inhibitors.
AID1210346	Activity of recombinant human CYP1B1 expressed in Escherichia coli JM109 co-expressing P450 reductase assessed as enzyme-mediated drug metabolism measured as compound remaining after 1 hr by LC-MS analysis	2012	Drug metabolism and disposition: the biological fate of chemicals, May, Volume: 40, Issue:5 ISSN: 1521-009X	Biocatalytic synthesis and structure elucidation of cyclized metabolites of the deacetylase inhibitor panobinostat (LBH589).
AID1559868	Antitumor activity against human HT-29 cells xenografted in nude mouse assessed as reduction in tumor growth at 50 mg/kg, po qd for 21 days relative to control	2020	Journal of medicinal chemistry, 01-23, Volume: 63, Issue:2 ISSN: 1520-4804	Synthesis and in Vitro and in Vivo Biological Evaluation of Tissue-Specific Bisthiazole Histone Deacetylase (HDAC) Inhibitors.
AID1785450	Inhibition of HDAC6 (unknown origin) using Ac-peptide-AMC as substrate incubated for 1 hr by fluorescence method	2021	Journal of medicinal chemistry, 10-28, Volume: 64, Issue:20 ISSN: 1520-4804
AID1189850	Cytotoxicity against human HuH7 cells assessed as inhibition of cell viability after 3 days by CellTiter 96 assay	2015	Journal of medicinal chemistry, Jan-22, Volume: 58, Issue:2 ISSN: 1520-4804	Hydroxamic acids block replication of hepatitis C virus.
AID1845900	Reversal of HIV-1 latency infected in human ACH-2 cells assessed as fold increase in p24 expression level at 15.6 nM incubated for 48 hrs by ELISA	2021	European journal of medicinal chemistry, Mar-05, Volume: 213ISSN: 1768-3254	HIV latency reversal agents: A potential path for functional cure?
AID1559852	Antiproliferative activity against human NCI-H1975 cells assessed as reduction in cell growth after 72 hrs	2020	Journal of medicinal chemistry, 01-23, Volume: 63, Issue:2 ISSN: 1520-4804	Synthesis and in Vitro and in Vivo Biological Evaluation of Tissue-Specific Bisthiazole Histone Deacetylase (HDAC) Inhibitors.
AID1882462	Inhibition of HDAC6 (unknown origin)	2022	Journal of medicinal chemistry, 02-24, Volume: 65, Issue:4 ISSN: 1520-4804	Chasing a Breath of Fresh Air in Cystic Fibrosis (CF): Therapeutic Potential of Selective HDAC6 Inhibitors to Tackle Multiple Pathways in CF Pathophysiology.
AID1127841	Induction of apoptosis human M14 cells assessed as caspase activity after 24 to 48 hrs using DEVD peptide as substrate by ApoTox-Glo triplex assay	2014	Journal of medicinal chemistry, Feb-27, Volume: 57, Issue:4 ISSN: 1520-4804	Novel pyrrolidine diketopiperazines selectively inhibit melanoma cells via induction of late-onset apoptosis.
AID1210339	Inhibition of his-strep-tagged HDAC8 (unknown origin) expressed in SF9 cells using [3H]acetylated human histone H4 peptide as substrate by scintillation counting	2012	Drug metabolism and disposition: the biological fate of chemicals, May, Volume: 40, Issue:5 ISSN: 1521-009X	Biocatalytic synthesis and structure elucidation of cyclized metabolites of the deacetylase inhibitor panobinostat (LBH589).
AID1210318	Activity of recombinant human CYP2E1 expressed in Escherichia coli JM109 co-expressing P450 reductase assessed as enzyme-mediated drug metabolism measured as compound remaining after 1 hr by LC-MS analysis	2012	Drug metabolism and disposition: the biological fate of chemicals, May, Volume: 40, Issue:5 ISSN: 1521-009X	Biocatalytic synthesis and structure elucidation of cyclized metabolites of the deacetylase inhibitor panobinostat (LBH589).
AID1312906	Toxicity in NOD/SCID mouse xenografted with human Ramos cells assessed as body weight loss at 10 mg/kg, ip administered every 2 days for 6 days measured on day 7 post last dose	2016	Journal of medicinal chemistry, 06-09, Volume: 59, Issue:11 ISSN: 1520-4804	Development of Purine-Based Hydroxamic Acid Derivatives: Potent Histone Deacetylase Inhibitors with Marked in Vitro and in Vivo Antitumor Activities.
AID619045	Antiproliferative activity against human PC3 cells after 96 hrs by celltiter 96 assay	2011	Journal of medicinal chemistry, Jul-14, Volume: 54, Issue:13 ISSN: 1520-4804	Discovery of (2E)-3-{2-butyl-1-[2-(diethylamino)ethyl]-1H-benzimidazol-5-yl}-N-hydroxyacrylamide (SB939), an orally active histone deacetylase inhibitor with a superior preclinical profile.
AID708192	Growth inhibition of mouse B16 cells incubated for 48 hrs by MTT assay	2012	Journal of medicinal chemistry, Nov-26, Volume: 55, Issue:22 ISSN: 1520-4804	Selective histone deacetylase 6 inhibitors bearing substituted urea linkers inhibit melanoma cell growth.
AID1821239	Drug distribution in BALB/c mouse liver measured at 4 mg/kg, po or ip after 0.5 hrs after 0.5 hrs	2022	Journal of medicinal chemistry, 01-13, Volume: 65, Issue:1 ISSN: 1520-4804
AID619048	Competitive inhibition of HDAC3 using KI-104 as substrate by fluorescence assay	2011	Journal of medicinal chemistry, Jul-14, Volume: 54, Issue:13 ISSN: 1520-4804	Discovery of (2E)-3-{2-butyl-1-[2-(diethylamino)ethyl]-1H-benzimidazol-5-yl}-N-hydroxyacrylamide (SB939), an orally active histone deacetylase inhibitor with a superior preclinical profile.
AID1210316	Activity of recombinant human CYP2D6 expressed in Escherichia coli JM109 co-expressing P450 reductase assessed as enzyme-mediated drug metabolism measured as compound remaining after 1 hr by LC-MS analysis	2012	Drug metabolism and disposition: the biological fate of chemicals, May, Volume: 40, Issue:5 ISSN: 1521-009X	Biocatalytic synthesis and structure elucidation of cyclized metabolites of the deacetylase inhibitor panobinostat (LBH589).
AID1312912	Cytotoxicity against human U266 cells assessed as growth inhibition after 24 hrs by MTT assay	2016	Journal of medicinal chemistry, 06-09, Volume: 59, Issue:11 ISSN: 1520-4804	Development of Purine-Based Hydroxamic Acid Derivatives: Potent Histone Deacetylase Inhibitors with Marked in Vitro and in Vivo Antitumor Activities.
AID496809	Inhibition of human HDAC9	2010	Nature chemical biology, Mar, Volume: 6, Issue:3 ISSN: 1552-4469	Chemical phylogenetics of histone deacetylases.
AID1210328	Drug metabolism in Escherichia coli JM109 assessed as compound remaining after 1 hr by LC-MS analysis	2012	Drug metabolism and disposition: the biological fate of chemicals, May, Volume: 40, Issue:5 ISSN: 1521-009X	Biocatalytic synthesis and structure elucidation of cyclized metabolites of the deacetylase inhibitor panobinostat (LBH589).
AID619046	Competitive inhibition of HDAC1 using KI-104 as substrate by fluorescence assay	2011	Journal of medicinal chemistry, Jul-14, Volume: 54, Issue:13 ISSN: 1520-4804	Discovery of (2E)-3-{2-butyl-1-[2-(diethylamino)ethyl]-1H-benzimidazol-5-yl}-N-hydroxyacrylamide (SB939), an orally active histone deacetylase inhibitor with a superior preclinical profile.
AID1821198	Inhibition of human recombinant HDAC7 using Boc-Lys(triflouroacetyI)-AMC substrate incubated for 2 hrs by fluorescence based assay	2022	Journal of medicinal chemistry, 01-13, Volume: 65, Issue:1 ISSN: 1520-4804
AID496805	Inhibition of human HDAC5	2010	Nature chemical biology, Mar, Volume: 6, Issue:3 ISSN: 1552-4469	Chemical phylogenetics of histone deacetylases.
AID1882260	Inhibition of HDAC6 (unknown origin)	2022	European journal of medicinal chemistry, Feb-05, Volume: 229ISSN: 1768-3254	A review on the treatment of multiple myeloma with small molecular agents in the past five years.
AID1882456	Inhibition of HDAC1 (unknown origin)	2022	Journal of medicinal chemistry, 02-24, Volume: 65, Issue:4 ISSN: 1520-4804	Chasing a Breath of Fresh Air in Cystic Fibrosis (CF): Therapeutic Potential of Selective HDAC6 Inhibitors to Tackle Multiple Pathways in CF Pathophysiology.
AID1321705	Inhibition of recombinant HDAC2 (unknown origin)	2016	Journal of medicinal chemistry, 10-13, Volume: 59, Issue:19 ISSN: 1520-4804	Design, Synthesis, and Biological Evaluation of First-in-Class Dual Acting Histone Deacetylases (HDACs) and Phosphodiesterase 5 (PDE5) Inhibitors for the Treatment of Alzheimer's Disease.
AID1236445	Inhibition of human HDAC8	2015	Bioorganic & medicinal chemistry, Aug-15, Volume: 23, Issue:16 ISSN: 1464-3391	Evaluation of histone deacetylase inhibitors (HDACi) as therapeutic leads for human African trypanosomiasis (HAT).
AID1559862	Antitumor activity against human HT-29 cells xenografted in nude mouse assessed as tumor volume at 50 mg/kg, po qd for 21 days measured on day 21 (Rvb = 2854 +/- 940 mm3)	2020	Journal of medicinal chemistry, 01-23, Volume: 63, Issue:2 ISSN: 1520-4804	Synthesis and in Vitro and in Vivo Biological Evaluation of Tissue-Specific Bisthiazole Histone Deacetylase (HDAC) Inhibitors.
AID1312865	Inhibition of His-tagged full length recombinant human p110gamma expressed in baculovirus expression system incubated for 1 hr by ADP-gloreagen assay	2016	Journal of medicinal chemistry, 06-09, Volume: 59, Issue:11 ISSN: 1520-4804	Development of Purine-Based Hydroxamic Acid Derivatives: Potent Histone Deacetylase Inhibitors with Marked in Vitro and in Vivo Antitumor Activities.
AID620532	Reactivation of MeCp2 mutant expression in human GM11272 cells at 1 to 100 nM by PCR method	2011	Bioorganic & medicinal chemistry letters, Sep-15, Volume: 21, Issue:18 ISSN: 1464-3405	Clonal Rett Syndrome cell lines to test compounds for activation of wild-type MeCP2 expression.
AID1282239	Inhibition of recombinant HDAC3 (unknown origin) using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis	2016	Journal of medicinal chemistry, Feb-25, Volume: 59, Issue:4 ISSN: 1520-4804	Discovery of Selective Histone Deacetylase 6 Inhibitors Using the Quinazoline as the Cap for the Treatment of Cancer.
AID1548727	Inhibition of recombinant human HDAC2 expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis	2020	Journal of medicinal chemistry, 05-28, Volume: 63, Issue:10 ISSN: 1520-4804	Design of Hydrazide-Bearing HDACIs Based on Panobinostat and Their p53 and FLT3-ITD Dependency in Antileukemia Activity.
AID1559859	Antitumor activity against azoxymethane-induced colitis-associated cancer C57BL/6 mouse model assessed as tumor incidence at 50 mg/kg, po via gavage administered with AOM followed by 3 cycles of 2.5% DSS given in water for 5 days and compound administered	2020	Journal of medicinal chemistry, 01-23, Volume: 63, Issue:2 ISSN: 1520-4804	Synthesis and in Vitro and in Vivo Biological Evaluation of Tissue-Specific Bisthiazole Histone Deacetylase (HDAC) Inhibitors.
AID1821248	Drug distribution in BALB/c mouse gut measured at 4 mg/kg, po or ip after 2 to 8 hrs after 0.5 hrs	2022	Journal of medicinal chemistry, 01-13, Volume: 65, Issue:1 ISSN: 1520-4804
AID1548276	Antiproliferative activity against bortezomib resistant human KM3/BTZ cells assessed combination index in presence of bortezomib at 1:1 compound to bortezomib ratio incubated for 48 hrs by MTT assay	2020	Journal of medicinal chemistry, 05-14, Volume: 63, Issue:9 ISSN: 1520-4804
AID1589101	Inhibition Class 1 histone deacetylase in human HeLa nuclear extracts using Fluor-de- Lys-green substrate by fluorescence assay	2019	Bioorganic & medicinal chemistry letters, 09-15, Volume: 29, Issue:18 ISSN: 1464-3405	Exploring hydroxamic acid inhibitors of HDAC1 and HDAC2 using small molecule tools and molecular or homology modelling.
AID1441632	Binding affinity to recombinant human LTA4H hydrolase assessed as change in melting temperature at 50 uM by SYPRO orange dye-based thermofluor assay	2017	Journal of medicinal chemistry, 03-09, Volume: 60, Issue:5 ISSN: 1520-4804	Drug Repurposing of Histone Deacetylase Inhibitors That Alleviate Neutrophilic Inflammation in Acute Lung Injury and Idiopathic Pulmonary Fibrosis via Inhibiting Leukotriene A4 Hydrolase and Blocking LTB4 Biosynthesis.
AID1845901	Reversal of HIV-1 latency infected in human ACH-2 cells assessed as fold increase in p24 expression level at 31.1 nM incubated for 48 hrs by ELISA	2021	European journal of medicinal chemistry, Mar-05, Volume: 213ISSN: 1768-3254	HIV latency reversal agents: A potential path for functional cure?
AID1431822	Selectivity ratio of IC50 for human KDAC1 to IC50 for human KDAC6	2017	European journal of medicinal chemistry, Feb-15, Volume: 127ISSN: 1768-3254	Design and synthesis of benzodiazepine analogs as isoform-selective human lysine deacetylase inhibitors.
AID1210336	Inhibition of HDAC3 (unknown origin) expressed in HEK293 cells using [3H]acetylated human histone H4 peptide as substrate by scintillation counting	2012	Drug metabolism and disposition: the biological fate of chemicals, May, Volume: 40, Issue:5 ISSN: 1521-009X	Biocatalytic synthesis and structure elucidation of cyclized metabolites of the deacetylase inhibitor panobinostat (LBH589).
AID1431815	Selectivity ratio of IC50 for human KDAC1 to IC50 for human KDAC8	2017	European journal of medicinal chemistry, Feb-15, Volume: 127ISSN: 1768-3254	Design and synthesis of benzodiazepine analogs as isoform-selective human lysine deacetylase inhibitors.
AID1600730	Inhibition of C-terminal His-tagged/N-terminal GST-tagged recombinant human HDAC4 (627 to 1084 residues) expressed in Baculovirus infected insect cells using Boc-Lys(TFa)-AMC as substrate preincubated for 5 mins followed by substrate addition and further	2019	Bioorganic & medicinal chemistry, 10-01, Volume: 27, Issue:19 ISSN: 1464-3391	Novel α,β-unsaturated hydroxamic acid derivatives overcome cisplatin resistance.
AID1559811	Inhibition of human N-terminal GST-tagged HDAC7 (518 to end residues) expressed in baculovirus infected Sf9 cells using Ac-Leu-Gly-Lys(Tfa)-AMC as susbtrate after 24 hrs by fluorescence based assay	2020	Journal of medicinal chemistry, 01-23, Volume: 63, Issue:2 ISSN: 1520-4804	Synthesis and in Vitro and in Vivo Biological Evaluation of Tissue-Specific Bisthiazole Histone Deacetylase (HDAC) Inhibitors.
AID1313945	Inhibition of N-terminal GST-tagged and C-terminal His-tagged human recombinant HDAC4 (627 to 1084 residues ) expressed in baculovirus coexpressed in fall armyworm Sf9 cells using carboxyfluorescein (FAM)-labeled acetylated/ trifluoroacetylated peptide as	2016	Bioorganic & medicinal chemistry, 09-15, Volume: 24, Issue:18 ISSN: 1464-3391	Kinetic and structural insights into the binding of histone deacetylase 1 and 2 (HDAC1, 2) inhibitors.
AID1723749	Inhibition of human recombinant HDAC4 using Boc-Lys-(epsilon-Tfa)-AMC fluorogenic substrate incubated for 90 mins by fluorescence based assay	2020	Journal of medicinal chemistry, 09-24, Volume: 63, Issue:18 ISSN: 1520-4804	Multicomponent Synthesis, Binding Mode, and Structure-Activity Relationship of Selective Histone Deacetylase 6 (HDAC6) Inhibitors with Bifurcated Capping Groups.
AID1236444	Inhibition of human HDAC3	2015	Bioorganic & medicinal chemistry, Aug-15, Volume: 23, Issue:16 ISSN: 1464-3391	Evaluation of histone deacetylase inhibitors (HDACi) as therapeutic leads for human African trypanosomiasis (HAT).
AID1210322	Activity of recombinant human CYP3A4 expressed in Escherichia coli JM109 co-expressing P450 reductase assessed as enzyme-mediated drug metabolism measured as compound remaining after 1 hr by LC-MS analysis in presence of cytochrome b5	2012	Drug metabolism and disposition: the biological fate of chemicals, May, Volume: 40, Issue:5 ISSN: 1521-009X	Biocatalytic synthesis and structure elucidation of cyclized metabolites of the deacetylase inhibitor panobinostat (LBH589).
AID1424834	Induction of apoptosis in human MV4-11 cells at 30 nM after 24 to 48 hrs by Annexin V-PI staining based flow cytometry	2018	European journal of medicinal chemistry, May-25, Volume: 152ISSN: 1768-3254	Design and biological evaluation of tetrahydro-β-carboline derivatives as highly potent histone deacetylase 6 (HDAC6) inhibitors.
AID414981	Antimalarial activity against Plasmodium falciparum 3D7 by [3H]hypoxanthine uptake	2009	Journal of medicinal chemistry, Apr-23, Volume: 52, Issue:8 ISSN: 1520-4804	Identification and characterization of small molecule inhibitors of a class I histone deacetylase from Plasmodium falciparum.
AID1548762	Inhibition of class I HDAC in human MV4-11 cells assessed as reduction in histone H3 levels at 500 nM incubated for 3 hrs followed by compound washout and measured after 1 hr by Western blot analysis	2020	Journal of medicinal chemistry, 05-28, Volume: 63, Issue:10 ISSN: 1520-4804	Design of Hydrazide-Bearing HDACIs Based on Panobinostat and Their p53 and FLT3-ITD Dependency in Antileukemia Activity.
AID619050	Competitive inhibition of HDAC5 using KI-104 as substrate by fluorescence assay	2011	Journal of medicinal chemistry, Jul-14, Volume: 54, Issue:13 ISSN: 1520-4804	Discovery of (2E)-3-{2-butyl-1-[2-(diethylamino)ethyl]-1H-benzimidazol-5-yl}-N-hydroxyacrylamide (SB939), an orally active histone deacetylase inhibitor with a superior preclinical profile.
AID1559813	Inhibition of recombinant human C-terminal His-tagged HDAC9 (604 to 1066 residues) expressed in baculovirus infected Sf9 cells using Ac-Leu-Gly-Lys(Tfa)-AMC as substrate after 24 hrs by fluorescence based assay	2020	Journal of medicinal chemistry, 01-23, Volume: 63, Issue:2 ISSN: 1520-4804	Synthesis and in Vitro and in Vivo Biological Evaluation of Tissue-Specific Bisthiazole Histone Deacetylase (HDAC) Inhibitors.
AID1589107	Selectivity index, ratio of IC50 for inhibition of human recombinant HDAC1 pre-incubated for 30 mins before substrate addition and measured after 30 mins by fluorescence based assay to IC50 for inhibition of human recombinant HDAC1 pre-incubated for 30 mi	2019	Bioorganic & medicinal chemistry letters, 09-15, Volume: 29, Issue:18 ISSN: 1464-3405	Exploring hydroxamic acid inhibitors of HDAC1 and HDAC2 using small molecule tools and molecular or homology modelling.
AID1371034	Antimalarial activity against Plasmodium falciparum infected in human erythrocytes preincubated for 48 hrs followed by [3H]-hypoxanthine addition measured after 24 hrs by scintillation counting assay	2017	Journal of medicinal chemistry, 06-22, Volume: 60, Issue:12 ISSN: 1520-4804	Lysine Deacetylase Inhibitors in Parasites: Past, Present, and Future Perspectives.
AID1598102	Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as maximum LTR activity at 0.2 uM incubated for 48 hr using Chroma-Glo substrate by luciferase dual re	2019	Journal of medicinal chemistry, 05-23, Volume: 62, Issue:10 ISSN: 1520-4804	Identification of 5-Substituted 2-Acylaminothiazoles That Activate Tat-Mediated Transcription in HIV-1 Latency Models.
AID1312854	Inhibition of full length C-terminal His-tagged human recombinant HDAC8 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after	2016	Journal of medicinal chemistry, 06-09, Volume: 59, Issue:11 ISSN: 1520-4804	Development of Purine-Based Hydroxamic Acid Derivatives: Potent Histone Deacetylase Inhibitors with Marked in Vitro and in Vivo Antitumor Activities.
AID1236465	Half-life in po dosed human measured under phase 1 trial	2015	Bioorganic & medicinal chemistry, Aug-15, Volume: 23, Issue:16 ISSN: 1464-3391	Evaluation of histone deacetylase inhibitors (HDACi) as therapeutic leads for human African trypanosomiasis (HAT).
AID1559856	Antiproliferative activity against human T47D cells assessed as reduction in cell growth after 72 hrs	2020	Journal of medicinal chemistry, 01-23, Volume: 63, Issue:2 ISSN: 1520-4804	Synthesis and in Vitro and in Vivo Biological Evaluation of Tissue-Specific Bisthiazole Histone Deacetylase (HDAC) Inhibitors.
AID1399829	Selectivity ratio of Ki for human recombinant HDAC4 to Ki for human recombinant HDAC1	2018	Bioorganic & medicinal chemistry letters, 09-15, Volume: 28, Issue:17 ISSN: 1464-3405	Squaramides as novel class I and IIB histone deacetylase inhibitors for topical treatment of cutaneous t-cell lymphoma.
AID1821222	Plasma concentration in BALB/c mouse xenografted with human AML MV4-11 cells at 4 mg/kg, po	2022	Journal of medicinal chemistry, 01-13, Volume: 65, Issue:1 ISSN: 1520-4804
AID1525776	Inhibition of HADC6 (unknown origin)	2020	Journal of medicinal chemistry, 01-09, Volume: 63, Issue:1 ISSN: 1520-4804	Old but Gold: Tracking the New Guise of Histone Deacetylase 6 (HDAC6) Enzyme as a Biomarker and Therapeutic Target in Rare Diseases.
AID1600727	Selectivity index, ratio of IC50 for C-terminal His-tagged/N-terminal GST-tagged recombinant human HDAC4 (627 to 1084 residues) expressed in Baculovirus infected insect cells to IC50 for C-terminal GST-tagged recombinant human HDAC2 (1 to 488 residues) ex	2019	Bioorganic & medicinal chemistry, 10-01, Volume: 27, Issue:19 ISSN: 1464-3391	Novel α,β-unsaturated hydroxamic acid derivatives overcome cisplatin resistance.
AID1321707	Inhibition of recombinant HDAC6 (unknown origin)	2016	Journal of medicinal chemistry, 10-13, Volume: 59, Issue:19 ISSN: 1520-4804	Design, Synthesis, and Biological Evaluation of First-in-Class Dual Acting Histone Deacetylases (HDACs) and Phosphodiesterase 5 (PDE5) Inhibitors for the Treatment of Alzheimer's Disease.
AID1399818	Inhibition of human recombinant HDAC4 using fluorogenic HDAC substrate class 2a after 30 mins by fluorimetrc method	2018	Bioorganic & medicinal chemistry letters, 09-15, Volume: 28, Issue:17 ISSN: 1464-3405	Squaramides as novel class I and IIB histone deacetylase inhibitors for topical treatment of cutaneous t-cell lymphoma.
AID1313946	Inhibition of N-terminal GST-tagged full length human recombinant HDAC5 expressed in baculovirus coexpressed in fall armyworm Sf9 cells using carboxyfluorescein (FAM)-labeled acetylated/ trifluoroacetylated peptide as substrate after 60 mins by fluorescen	2016	Bioorganic & medicinal chemistry, 09-15, Volume: 24, Issue:18 ISSN: 1464-3391	Kinetic and structural insights into the binding of histone deacetylase 1 and 2 (HDAC1, 2) inhibitors.
AID1775549	Inhibition of recombinant HDAC1 (unknown origin)	2021	Journal of medicinal chemistry, 03-25, Volume: 64, Issue:6 ISSN: 1520-4804	Design and Synthesis of Novel Epigenetic Inhibitors Targeting Histone Deacetylases, DNA Methyltransferase 1, and Lysine Methyltransferase G9a with
AID1542181	Inhibition of HDAC3 (unknown origin)	2019	Journal of medicinal chemistry, 04-11, Volume: 62, Issue:7 ISSN: 1520-4804	Kinase and Histone Deacetylase Hybrid Inhibitors for Cancer Therapy.
AID1548726	Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis	2020	Journal of medicinal chemistry, 05-28, Volume: 63, Issue:10 ISSN: 1520-4804	Design of Hydrazide-Bearing HDACIs Based on Panobinostat and Their p53 and FLT3-ITD Dependency in Antileukemia Activity.
AID1548890	Induction of apoptosis in human MV4-11 cells harboring wild type p53/FLT3-ITD mutant assessed as cleavage of pro-caspase 3 at 100 nM after 24 hrs by Western blot analysis	2020	Journal of medicinal chemistry, 05-28, Volume: 63, Issue:10 ISSN: 1520-4804	Design of Hydrazide-Bearing HDACIs Based on Panobinostat and Their p53 and FLT3-ITD Dependency in Antileukemia Activity.
AID1600728	Inhibition of C-terminal His-fusion tagged/N-terminal Strep-2 tagged recombinant human HDAC8 (1 to 377 residues) expressed in insect cells using Boc-Lys(TFa)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubation fo	2019	Bioorganic & medicinal chemistry, 10-01, Volume: 27, Issue:19 ISSN: 1464-3391	Novel α,β-unsaturated hydroxamic acid derivatives overcome cisplatin resistance.
AID1210330	Activity of recombinant human CYP3A4 expressed in supersomes assessed as enzyme-mediated drug metabolism measured as compound remaining at 10 uM after 1 hr by LC-MS analysis	2012	Drug metabolism and disposition: the biological fate of chemicals, May, Volume: 40, Issue:5 ISSN: 1521-009X	Biocatalytic synthesis and structure elucidation of cyclized metabolites of the deacetylase inhibitor panobinostat (LBH589).
AID1816688	Inhibition of HDAC5 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay	2021	European journal of medicinal chemistry, Aug-05, Volume: 220ISSN: 1768-3254	Design, synthesis, and biological evaluation of novel dual inhibitors targeting lysine specific demethylase 1 (LSD1) and histone deacetylases (HDAC) for treatment of gastric cancer.
AID1821187	Cmax in CD-1 mouse at 50 mg/kg, po measured upto 24 hrs	2022	Journal of medicinal chemistry, 01-13, Volume: 65, Issue:1 ISSN: 1520-4804
AID1821243	Drug distribution in BALB/c mouse brain measured at 4 mg/kg, po or ip after 0.5 hrs after 0.5 hrs	2022	Journal of medicinal chemistry, 01-13, Volume: 65, Issue:1 ISSN: 1520-4804
AID1821196	Inhibition of human recombinant HDAC4 using Boc-Lys(triflouroacetyI)-AMC substrate incubated for 2 hrs by fluorescence based assay	2022	Journal of medicinal chemistry, 01-13, Volume: 65, Issue:1 ISSN: 1520-4804
AID1548941	AUC (0 to infinity) in BALB/c mouse at 50 mg/kg, po via gavage after 24 hrs by Lc-MS/MS analysis	2020	Journal of medicinal chemistry, 05-28, Volume: 63, Issue:10 ISSN: 1520-4804	Design of Hydrazide-Bearing HDACIs Based on Panobinostat and Their p53 and FLT3-ITD Dependency in Antileukemia Activity.
AID619042	Antiproliferative activity against human COLO205 cells after 96 hrs by celltiter 96 assay	2011	Journal of medicinal chemistry, Jul-14, Volume: 54, Issue:13 ISSN: 1520-4804	Discovery of (2E)-3-{2-butyl-1-[2-(diethylamino)ethyl]-1H-benzimidazol-5-yl}-N-hydroxyacrylamide (SB939), an orally active histone deacetylase inhibitor with a superior preclinical profile.
AID1371032	Inhibition of HDAC1 in Plasmodium falciparum 3D7 nuclear extract using Ac-RGK(Ac)-AMC fluorogenic peptide as substrate preincubated for 1 hr followed by substrate addition measured after 10 min by fluorescence assay	2017	Journal of medicinal chemistry, 06-22, Volume: 60, Issue:12 ISSN: 1520-4804	Lysine Deacetylase Inhibitors in Parasites: Past, Present, and Future Perspectives.
AID619047	Competitive inhibition of HDAC2 using KI-104 as substrate by fluorescence assay	2011	Journal of medicinal chemistry, Jul-14, Volume: 54, Issue:13 ISSN: 1520-4804	Discovery of (2E)-3-{2-butyl-1-[2-(diethylamino)ethyl]-1H-benzimidazol-5-yl}-N-hydroxyacrylamide (SB939), an orally active histone deacetylase inhibitor with a superior preclinical profile.
AID1821240	Drug distribution in BALB/c mouse kidney measured at 4 mg/kg, po or ip after 0.5 hrs after 0.5 hrs	2022	Journal of medicinal chemistry, 01-13, Volume: 65, Issue:1 ISSN: 1520-4804
AID1559855	Antiproliferative activity against human MDA-MB-231 cells assessed as reduction in cell growth after 72 hrs	2020	Journal of medicinal chemistry, 01-23, Volume: 63, Issue:2 ISSN: 1520-4804	Synthesis and in Vitro and in Vivo Biological Evaluation of Tissue-Specific Bisthiazole Histone Deacetylase (HDAC) Inhibitors.
AID1676589	Binding affinity to Nickel cation assessed as performance ratio ratio by measuring product of accounting ratio and retention ratio at 2.55 umol by immobilized metal-ion affinity chromatography	2020	Journal of medicinal chemistry, 10-22, Volume: 63, Issue:20 ISSN: 1520-4804	Immobilized Metal Affinity Chromatography as a Drug Discovery Platform for Metalloenzyme Inhibitors.
AID1312881	Antitumor activity against human Ramos cells xenografted in NOD/SCID mouse assessed as change in tumor mass at 10 mg/kg, ip administered every 2 days for 6 days measured every 2 days of compound dosing relative to control	2016	Journal of medicinal chemistry, 06-09, Volume: 59, Issue:11 ISSN: 1520-4804	Development of Purine-Based Hydroxamic Acid Derivatives: Potent Histone Deacetylase Inhibitors with Marked in Vitro and in Vivo Antitumor Activities.
AID1446915	Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay	2017	Bioorganic & medicinal chemistry, 04-01, Volume: 25, Issue:7 ISSN: 1464-3391	Structural insights of SmKDAC8 inhibitors: Targeting Schistosoma epigenetics through a combined structure-based 3D QSAR, in vitro and synthesis strategy.
AID1371079	Cytotoxicity against human NFF cells after 72 hrs by SRB assay	2017	Journal of medicinal chemistry, 06-22, Volume: 60, Issue:12 ISSN: 1520-4804	Lysine Deacetylase Inhibitors in Parasites: Past, Present, and Future Perspectives.
AID1821201	Inhibition of human recombinant HDAC10 using Boc-Lys(triflouroacetyI)-AMC substrate incubated for 2 hrs by fluorescence based assay	2022	Journal of medicinal chemistry, 01-13, Volume: 65, Issue:1 ISSN: 1520-4804
AID1821218	Antitumor activity against human MV4-11 cells xenografted in BALB/c mouse assessed as tumor growth inhibition at 4 mg/kg, po administered for 24 days	2022	Journal of medicinal chemistry, 01-13, Volume: 65, Issue:1 ISSN: 1520-4804
AID1312850	Cytotoxicity against human A2780S cells assessed as growth inhibition after 24 hrs by MTT assay	2016	Journal of medicinal chemistry, 06-09, Volume: 59, Issue:11 ISSN: 1520-4804	Development of Purine-Based Hydroxamic Acid Derivatives: Potent Histone Deacetylase Inhibitors with Marked in Vitro and in Vivo Antitumor Activities.
AID1431803	Inhibition of human KDAC8 after 60 mins by fluorescence assay	2017	European journal of medicinal chemistry, Feb-15, Volume: 127ISSN: 1768-3254	Design and synthesis of benzodiazepine analogs as isoform-selective human lysine deacetylase inhibitors.
AID1548940	Half life in BALB/c mouse at 50 mg/kg, po via gavage after 24 hrs by Lc-MS/MS analysis	2020	Journal of medicinal chemistry, 05-28, Volume: 63, Issue:10 ISSN: 1520-4804	Design of Hydrazide-Bearing HDACIs Based on Panobinostat and Their p53 and FLT3-ITD Dependency in Antileukemia Activity.
AID1126989	Inhibition of HDAC6 in human U937 cells assessed as increase of intracellular acetylated alpha-tubulin level at 1 uM after 24 hrs by Western blot analysis	2014	Journal of medicinal chemistry, Apr-24, Volume: 57, Issue:8 ISSN: 1520-4804	Discovery of the first N-hydroxycinnamamide-based histone deacetylase 1/3 dual inhibitors with potent oral antitumor activity.
AID619161	Oral bioavailability in nude BALB/c mouse at 50 mg/kg	2011	Journal of medicinal chemistry, Jul-14, Volume: 54, Issue:13 ISSN: 1520-4804	Discovery of (2E)-3-{2-butyl-1-[2-(diethylamino)ethyl]-1H-benzimidazol-5-yl}-N-hydroxyacrylamide (SB939), an orally active histone deacetylase inhibitor with a superior preclinical profile.
AID1399817	Inhibition of human recombinant HDAC8 using fluorogenic HDAC substrate after 15 mins by fluorimetrc method	2018	Bioorganic & medicinal chemistry letters, 09-15, Volume: 28, Issue:17 ISSN: 1464-3405	Squaramides as novel class I and IIB histone deacetylase inhibitors for topical treatment of cutaneous t-cell lymphoma.
AID1548758	Inhibition of recombinant human C-terminal GST/His-tagged HDAC3 (1 to 428 residues) co-expressed with human N-terminal GST-tagged NCOR2 (395 to 489 residues) in baculovirus infected Sf9 cells using Boc-Lys(acetyl)-AMC as substrate preincubated for 30 mins	2020	Journal of medicinal chemistry, 05-28, Volume: 63, Issue:10 ISSN: 1520-4804	Design of Hydrazide-Bearing HDACIs Based on Panobinostat and Their p53 and FLT3-ITD Dependency in Antileukemia Activity.
AID1548915	Induction of apoptosis in human RS4:11 cells harboring wild type p53/FLT3 assessed as cleavage of pro-caspase 3 at 100 nM after 24 hrs by Western blot analysis	2020	Journal of medicinal chemistry, 05-28, Volume: 63, Issue:10 ISSN: 1520-4804	Design of Hydrazide-Bearing HDACIs Based on Panobinostat and Their p53 and FLT3-ITD Dependency in Antileukemia Activity.
AID1236446	Inhibition of human HDAC4	2015	Bioorganic & medicinal chemistry, Aug-15, Volume: 23, Issue:16 ISSN: 1464-3391	Evaluation of histone deacetylase inhibitors (HDACi) as therapeutic leads for human African trypanosomiasis (HAT).
AID1312856	Inhibition of human recombinant HDAC5 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay	2016	Journal of medicinal chemistry, 06-09, Volume: 59, Issue:11 ISSN: 1520-4804	Development of Purine-Based Hydroxamic Acid Derivatives: Potent Histone Deacetylase Inhibitors with Marked in Vitro and in Vivo Antitumor Activities.
AID1548742	Inhibition of recombinant HDAC5 (unknown origin)	2020	Journal of medicinal chemistry, 05-28, Volume: 63, Issue:10 ISSN: 1520-4804	Design of Hydrazide-Bearing HDACIs Based on Panobinostat and Their p53 and FLT3-ITD Dependency in Antileukemia Activity.
AID1313948	Inhibition of N-terminal GST-tagged human recombinant HDAC7 (518 to end residues) expressed in baculovirus coexpressed in fall armyworm Sf9 cells using carboxyfluorescein (FAM)-labeled acetylated/ trifluoroacetylated peptide as substrate after 60 mins by	2016	Bioorganic & medicinal chemistry, 09-15, Volume: 24, Issue:18 ISSN: 1464-3391	Kinetic and structural insights into the binding of histone deacetylase 1 and 2 (HDAC1, 2) inhibitors.
AID1312860	Inhibition of human recombinant HDAC10 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay	2016	Journal of medicinal chemistry, 06-09, Volume: 59, Issue:11 ISSN: 1520-4804	Development of Purine-Based Hydroxamic Acid Derivatives: Potent Histone Deacetylase Inhibitors with Marked in Vitro and in Vivo Antitumor Activities.
AID1548753	Inhibition of recombinant human HDAC1 using Boc-Lys(acetyl)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis	2020	Journal of medicinal chemistry, 05-28, Volume: 63, Issue:10 ISSN: 1520-4804	Design of Hydrazide-Bearing HDACIs Based on Panobinostat and Their p53 and FLT3-ITD Dependency in Antileukemia Activity.
AID1589103	Potency index, ratio of IC50 for panobinostat to IC50 for test compound for inhibition Class 1 histone deacetylase in human HeLa nuclear extracts using Fluor-de- Lys-green substrate by fluorescence assay	2019	Bioorganic & medicinal chemistry letters, 09-15, Volume: 29, Issue:18 ISSN: 1464-3405	Exploring hydroxamic acid inhibitors of HDAC1 and HDAC2 using small molecule tools and molecular or homology modelling.
AID1399812	Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate after 2 hrs by fluorescence method	2018	Bioorganic & medicinal chemistry letters, 09-15, Volume: 28, Issue:17 ISSN: 1464-3405	Squaramides as novel class I and IIB histone deacetylase inhibitors for topical treatment of cutaneous t-cell lymphoma.
AID1548740	Inhibition of recombinant HDAC8 (unknown origin)	2020	Journal of medicinal chemistry, 05-28, Volume: 63, Issue:10 ISSN: 1520-4804	Design of Hydrazide-Bearing HDACIs Based on Panobinostat and Their p53 and FLT3-ITD Dependency in Antileukemia Activity.
AID1821200	Inhibition of human recombinant HDAC9 using Boc-Lys(triflouroacetyI)-AMC substrate incubated for 2 hrs by fluorescence based assay	2022	Journal of medicinal chemistry, 01-13, Volume: 65, Issue:1 ISSN: 1520-4804
AID1821260	Drug distribution in tumor of BALB/c mouse xenografted with human MV4-11 cells assessed as measured after 8 hrs	2022	Journal of medicinal chemistry, 01-13, Volume: 65, Issue:1 ISSN: 1520-4804
AID1210342	Activity of recombinant human CYP1A1 expressed in Escherichia coli JM109 co-expressing P450 reductase assessed as enzyme-mediated drug metabolism measured as compound remaining after 1 hr by LC-MS analysis	2012	Drug metabolism and disposition: the biological fate of chemicals, May, Volume: 40, Issue:5 ISSN: 1521-009X	Biocatalytic synthesis and structure elucidation of cyclized metabolites of the deacetylase inhibitor panobinostat (LBH589).
AID639364	Clearance in mouse	2011	Journal of medicinal chemistry, Apr-28, Volume: 54, Issue:8 ISSN: 1520-4804	Discovery, synthesis, and pharmacological evaluation of spiropiperidine hydroxamic acid based derivatives as structurally novel histone deacetylase (HDAC) inhibitors.
AID1399833	Selectivity ratio of Ki for human recombinant SIRT2 to Ki for human recombinant HDAC1	2018	Bioorganic & medicinal chemistry letters, 09-15, Volume: 28, Issue:17 ISSN: 1464-3405	Squaramides as novel class I and IIB histone deacetylase inhibitors for topical treatment of cutaneous t-cell lymphoma.
AID618329	Antitumor activity against human HCT116 cells xenografted in nude BALB/c mouse assessed as tumor growth inhibition at 50 mg/kg, po qd for 21 days measured on day 15	2011	Journal of medicinal chemistry, Jul-14, Volume: 54, Issue:13 ISSN: 1520-4804	Discovery of (2E)-3-{2-butyl-1-[2-(diethylamino)ethyl]-1H-benzimidazol-5-yl}-N-hydroxyacrylamide (SB939), an orally active histone deacetylase inhibitor with a superior preclinical profile.
AID1312847	Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured a	2016	Journal of medicinal chemistry, 06-09, Volume: 59, Issue:11 ISSN: 1520-4804	Development of Purine-Based Hydroxamic Acid Derivatives: Potent Histone Deacetylase Inhibitors with Marked in Vitro and in Vivo Antitumor Activities.
AID1312858	Inhibition of C-terminal His-tagged human recombinant HDAC9 (604 to 1066 residues) expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition meas	2016	Journal of medicinal chemistry, 06-09, Volume: 59, Issue:11 ISSN: 1520-4804	Development of Purine-Based Hydroxamic Acid Derivatives: Potent Histone Deacetylase Inhibitors with Marked in Vitro and in Vivo Antitumor Activities.
AID1312923	Inhibition of HDAC1/2/3 in human MV4-11 cells assessed as upregulation of acetylated histone H3 level after 6 hrs by Western blot method	2016	Journal of medicinal chemistry, 06-09, Volume: 59, Issue:11 ISSN: 1520-4804	Development of Purine-Based Hydroxamic Acid Derivatives: Potent Histone Deacetylase Inhibitors with Marked in Vitro and in Vivo Antitumor Activities.
AID1559857	Antiproliferative activity against human NCI-N87 cells assessed as reduction in cell growth after 72 hrs	2020	Journal of medicinal chemistry, 01-23, Volume: 63, Issue:2 ISSN: 1520-4804	Synthesis and in Vitro and in Vivo Biological Evaluation of Tissue-Specific Bisthiazole Histone Deacetylase (HDAC) Inhibitors.
AID1548729	Inhibition of recombinant HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis	2020	Journal of medicinal chemistry, 05-28, Volume: 63, Issue:10 ISSN: 1520-4804	Design of Hydrazide-Bearing HDACIs Based on Panobinostat and Their p53 and FLT3-ITD Dependency in Antileukemia Activity.
AID1548743	Inhibition of recombinant HDAC7 (unknown origin)	2020	Journal of medicinal chemistry, 05-28, Volume: 63, Issue:10 ISSN: 1520-4804	Design of Hydrazide-Bearing HDACIs Based on Panobinostat and Their p53 and FLT3-ITD Dependency in Antileukemia Activity.
AID1775571	Permeability of the compound in PBS/EtOH buffer (70:30) incubated for 18 hrs by UV plate reader based PAMPA assay	2021	Journal of medicinal chemistry, 03-25, Volume: 64, Issue:6 ISSN: 1520-4804	Design and Synthesis of Novel Epigenetic Inhibitors Targeting Histone Deacetylases, DNA Methyltransferase 1, and Lysine Methyltransferase G9a with
AID1431816	Selectivity ratio of IC50 for human KDAC6 to IC50 for human KDAC3	2017	European journal of medicinal chemistry, Feb-15, Volume: 127ISSN: 1768-3254	Design and synthesis of benzodiazepine analogs as isoform-selective human lysine deacetylase inhibitors.
AID1126986	Inhibition of HDAC1 in human U937 cells assessed as increase of intracellular acetylated histone H3 level at 1 uM after 24 hrs by Western blot analysis	2014	Journal of medicinal chemistry, Apr-24, Volume: 57, Issue:8 ISSN: 1520-4804	Discovery of the first N-hydroxycinnamamide-based histone deacetylase 1/3 dual inhibitors with potent oral antitumor activity.
AID446347	Oral bioavailability in CD1 mouse at 15 mg/kg	2010	Journal of medicinal chemistry, Jan-28, Volume: 53, Issue:2 ISSN: 1520-4804	Synthesis and biological evaluation of N-hydroxyphenylacrylamides and N-hydroxypyridin-2-ylacrylamides as novel histone deacetylase inhibitors.
AID619041	Inhibition of full length recombinant HDAC1 using Fluor de Lys as substrate by fluorescence assay	2011	Journal of medicinal chemistry, Jul-14, Volume: 54, Issue:13 ISSN: 1520-4804	Discovery of (2E)-3-{2-butyl-1-[2-(diethylamino)ethyl]-1H-benzimidazol-5-yl}-N-hydroxyacrylamide (SB939), an orally active histone deacetylase inhibitor with a superior preclinical profile.
AID1542188	Inhibition of HDAC10 (unknown origin)	2019	Journal of medicinal chemistry, 04-11, Volume: 62, Issue:7 ISSN: 1520-4804	Kinase and Histone Deacetylase Hybrid Inhibitors for Cancer Therapy.
AID1399819	Inhibition of human recombinant HDAC5 using fluorogenic HDAC substrate class 2a after 30 mins by fluorimetrc method	2018	Bioorganic & medicinal chemistry letters, 09-15, Volume: 28, Issue:17 ISSN: 1464-3405	Squaramides as novel class I and IIB histone deacetylase inhibitors for topical treatment of cutaneous t-cell lymphoma.
AID1589106	Inhibition of human recombinant HDAC2 pre-incubated for 30 mins before substrate addition and measured after 30 mins by fluorescence based assay	2019	Bioorganic & medicinal chemistry letters, 09-15, Volume: 29, Issue:18 ISSN: 1464-3405	Exploring hydroxamic acid inhibitors of HDAC1 and HDAC2 using small molecule tools and molecular or homology modelling.
AID1282240	Inhibition of recombinant HDAC4 (unknown origin) using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis	2016	Journal of medicinal chemistry, Feb-25, Volume: 59, Issue:4 ISSN: 1520-4804	Discovery of Selective Histone Deacetylase 6 Inhibitors Using the Quinazoline as the Cap for the Treatment of Cancer.
AID1421924	Cytotoxicity against human NFF cells after 72 hrs by sulforhodamine B assay	2018	European journal of medicinal chemistry, Oct-05, Volume: 158ISSN: 1768-3254	One-pot, multi-component synthesis and structure-activity relationships of peptoid-based histone deacetylase (HDAC) inhibitors targeting malaria parasites.
AID1312928	Inhibition of HDAC6 in human HCT116 cells assessed as upregulation of acetylated alpha-tubulin level after 6 hrs by Western blot method	2016	Journal of medicinal chemistry, 06-09, Volume: 59, Issue:11 ISSN: 1520-4804	Development of Purine-Based Hydroxamic Acid Derivatives: Potent Histone Deacetylase Inhibitors with Marked in Vitro and in Vivo Antitumor Activities.
AID1559816	Inhibition of recombinant human N-terminal GST-tagged SIRT1 expressed in Escherichia coli using Ac-Arg-His-Lys-Lys(Ac)-AMC as susbtrate after 1 hr by fluorescence based assay	2020	Journal of medicinal chemistry, 01-23, Volume: 63, Issue:2 ISSN: 1520-4804	Synthesis and in Vitro and in Vivo Biological Evaluation of Tissue-Specific Bisthiazole Histone Deacetylase (HDAC) Inhibitors.
AID1431821	Selectivity ratio of IC50 for human KDAC6 to IC50 for human KDAC8	2017	European journal of medicinal chemistry, Feb-15, Volume: 127ISSN: 1768-3254	Design and synthesis of benzodiazepine analogs as isoform-selective human lysine deacetylase inhibitors.
AID1421925	Cytotoxicity against HEK293 cells after 48 hrs by resazurin dye based assay	2018	European journal of medicinal chemistry, Oct-05, Volume: 158ISSN: 1768-3254	One-pot, multi-component synthesis and structure-activity relationships of peptoid-based histone deacetylase (HDAC) inhibitors targeting malaria parasites.
AID1548763	Inhibition of class I HDAC in human MV4-11 cells assessed as reduction in histone H3 levels at 500 nM incubated for 3 hrs followed by compound washout and measured after 6 hr by Western blot analysis	2020	Journal of medicinal chemistry, 05-28, Volume: 63, Issue:10 ISSN: 1520-4804	Design of Hydrazide-Bearing HDACIs Based on Panobinostat and Their p53 and FLT3-ITD Dependency in Antileukemia Activity.
AID1462230	Inhibition of BRD4 (unknown origin)	2017	Bioorganic & medicinal chemistry letters, 09-01, Volume: 27, Issue:17 ISSN: 1464-3405	Structure-based design, synthesis and in vitro antiproliferative effects studies of novel dual BRD4/HDAC inhibitors.
AID619056	Competitive inhibition of HDAC11 using KI-104 as substrate by fluorescence assay	2011	Journal of medicinal chemistry, Jul-14, Volume: 54, Issue:13 ISSN: 1520-4804	Discovery of (2E)-3-{2-butyl-1-[2-(diethylamino)ethyl]-1H-benzimidazol-5-yl}-N-hydroxyacrylamide (SB939), an orally active histone deacetylase inhibitor with a superior preclinical profile.
AID1399814	Inhibition of human recombinant HDAC1 using fluorogenic HDAC substrate after 15 mins by fluorimetrc method	2018	Bioorganic & medicinal chemistry letters, 09-15, Volume: 28, Issue:17 ISSN: 1464-3405	Squaramides as novel class I and IIB histone deacetylase inhibitors for topical treatment of cutaneous t-cell lymphoma.
AID1591854	Inhibition of wild-type human N-terminal GST-tagged CDK2/cycA2 expressed in Sf21 insect cells at 10 nM using FAM-labelled substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence assay relative to contro	2019	Bioorganic & medicinal chemistry letters, 08-15, Volume: 29, Issue:16 ISSN: 1464-3405	Discovery of novel 9H-purin derivatives as dual inhibitors of HDAC1 and CDK2.
AID1775551	Inhibition of recombinant HDAC3 (unknown origin)	2021	Journal of medicinal chemistry, 03-25, Volume: 64, Issue:6 ISSN: 1520-4804	Design and Synthesis of Novel Epigenetic Inhibitors Targeting Histone Deacetylases, DNA Methyltransferase 1, and Lysine Methyltransferase G9a with
AID619054	Competitive inhibition of HDAC9 using KI-104 as substrate by fluorescence assay	2011	Journal of medicinal chemistry, Jul-14, Volume: 54, Issue:13 ISSN: 1520-4804	Discovery of (2E)-3-{2-butyl-1-[2-(diethylamino)ethyl]-1H-benzimidazol-5-yl}-N-hydroxyacrylamide (SB939), an orally active histone deacetylase inhibitor with a superior preclinical profile.
AID1441700	Inhibition of recombinant human LTA4H Epoxide Hydrolase expressed in Escherichia coli BL21 (DE3) pLysS at 10 uM preincubated for 10 mins followed by addition of LTA4 as substrate measured after 15 mins by reverse-phase HPLC analysis	2017	Journal of medicinal chemistry, 03-09, Volume: 60, Issue:5 ISSN: 1520-4804	Drug Repurposing of Histone Deacetylase Inhibitors That Alleviate Neutrophilic Inflammation in Acute Lung Injury and Idiopathic Pulmonary Fibrosis via Inhibiting Leukotriene A4 Hydrolase and Blocking LTB4 Biosynthesis.
AID1431819	Selectivity ratio of IC50 for human KDAC3 to IC50 for human KDAC8	2017	European journal of medicinal chemistry, Feb-15, Volume: 127ISSN: 1768-3254	Design and synthesis of benzodiazepine analogs as isoform-selective human lysine deacetylase inhibitors.
AID1775570	Cytotoxicity against human THLE-2 cells assessed as decrease in cell viability measured after 72 hrs by Vialight-plus cell proliferation assay	2021	Journal of medicinal chemistry, 03-25, Volume: 64, Issue:6 ISSN: 1520-4804	Design and Synthesis of Novel Epigenetic Inhibitors Targeting Histone Deacetylases, DNA Methyltransferase 1, and Lysine Methyltransferase G9a with
AID1399830	Selectivity ratio of Ki for human recombinant HDAC7 to Ki for human recombinant HDAC1	2018	Bioorganic & medicinal chemistry letters, 09-15, Volume: 28, Issue:17 ISSN: 1464-3405	Squaramides as novel class I and IIB histone deacetylase inhibitors for topical treatment of cutaneous t-cell lymphoma.
AID1821223	Plasma concentration in BALB/c mouse xenografted with human AML MV4-11 cells at 4 mg/kg, ip	2022	Journal of medicinal chemistry, 01-13, Volume: 65, Issue:1 ISSN: 1520-4804
AID1127853	Cytotoxicity against human M14 cells assessed as cell viability at 100 uM after 4 hrs using GF-AFC as substrate by ApoTox-Glo triplex assay	2014	Journal of medicinal chemistry, Feb-27, Volume: 57, Issue:4 ISSN: 1520-4804	Novel pyrrolidine diketopiperazines selectively inhibit melanoma cells via induction of late-onset apoptosis.
AID496803	Inhibition of human HDAC3	2010	Nature chemical biology, Mar, Volume: 6, Issue:3 ISSN: 1552-4469	Chemical phylogenetics of histone deacetylases.
AID1821244	Drug distribution in BALB/c mouse lung measured at 4 mg/kg, po or ip after 0.5 hrs after 0.5 hrs	2022	Journal of medicinal chemistry, 01-13, Volume: 65, Issue:1 ISSN: 1520-4804
AID1600731	Inhibition of C-terminal GST-tagged recombinant human HDAC2 (1 to 488 residues) expressed in Baculovirus infected insect cells using Boc-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubation for 90 mins mea	2019	Bioorganic & medicinal chemistry, 10-01, Volume: 27, Issue:19 ISSN: 1464-3391	Novel α,β-unsaturated hydroxamic acid derivatives overcome cisplatin resistance.
AID1558023	Cytotoxicity against mouse SM1 cells at 100 nM by ApoTox-Glo triplex assay	2019	Journal of medicinal chemistry, 09-26, Volume: 62, Issue:18 ISSN: 1520-4804	Discovery of a New Isoxazole-3-hydroxamate-Based Histone Deacetylase 6 Inhibitor SS-208 with Antitumor Activity in Syngeneic Melanoma Mouse Models.
AID1591851	Inhibition of recombinant human full-length C-terminal FLAG-tagged HDAC1 expressed in baculovirus expression system at 10 nM using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay relative to contro	2019	Bioorganic & medicinal chemistry letters, 08-15, Volume: 29, Issue:16 ISSN: 1464-3405	Discovery of novel 9H-purin derivatives as dual inhibitors of HDAC1 and CDK2.
AID1525779	Inhibition of HADC3 (unknown origin)	2020	Journal of medicinal chemistry, 01-09, Volume: 63, Issue:1 ISSN: 1520-4804	Old but Gold: Tracking the New Guise of Histone Deacetylase 6 (HDAC6) Enzyme as a Biomarker and Therapeutic Target in Rare Diseases.
AID1821259	Drug distribution in tumor of BALB/c mouse xenografted with human MV4-11 cells assessed as measured after 2 hrs	2022	Journal of medicinal chemistry, 01-13, Volume: 65, Issue:1 ISSN: 1520-4804
AID1312917	Cytotoxicity against human Ramos cells assessed as growth inhibition after 24 hrs by MTT assay	2016	Journal of medicinal chemistry, 06-09, Volume: 59, Issue:11 ISSN: 1520-4804	Development of Purine-Based Hydroxamic Acid Derivatives: Potent Histone Deacetylase Inhibitors with Marked in Vitro and in Vivo Antitumor Activities.
AID1559815	Inhibition of recombinant human His6/GST-tagged HDAC11 expressed in baculovirus infected High5 insect cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as susbtrate after 24 hrs by fluorescence based assay	2020	Journal of medicinal chemistry, 01-23, Volume: 63, Issue:2 ISSN: 1520-4804	Synthesis and in Vitro and in Vivo Biological Evaluation of Tissue-Specific Bisthiazole Histone Deacetylase (HDAC) Inhibitors.
AID1559905	Toxicity in nude mouse xenografted with human HT-29 cells assessed as body weight at 50 mg/kg, po qd for 21 days measured on day 21 (Rvb = 19.1 gms)	2020	Journal of medicinal chemistry, 01-23, Volume: 63, Issue:2 ISSN: 1520-4804	Synthesis and in Vitro and in Vivo Biological Evaluation of Tissue-Specific Bisthiazole Histone Deacetylase (HDAC) Inhibitors.
AID1282229	Inhibition of human recombinant HDAC1 using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis	2016	Journal of medicinal chemistry, Feb-25, Volume: 59, Issue:4 ISSN: 1520-4804	Discovery of Selective Histone Deacetylase 6 Inhibitors Using the Quinazoline as the Cap for the Treatment of Cancer.
AID1127851	Cytotoxicity against human M14 cells assessed as cell viability at 100 uM after 4 hrs using bis-AAF-R110 as substrate by ApoTox-Glo triplex assay	2014	Journal of medicinal chemistry, Feb-27, Volume: 57, Issue:4 ISSN: 1520-4804	Novel pyrrolidine diketopiperazines selectively inhibit melanoma cells via induction of late-onset apoptosis.
AID1236455	Cmax in po dosed human measured under phase 2 trial	2015	Bioorganic & medicinal chemistry, Aug-15, Volume: 23, Issue:16 ISSN: 1464-3391	Evaluation of histone deacetylase inhibitors (HDACi) as therapeutic leads for human African trypanosomiasis (HAT).
AID1598094	Cytotoxicity against HEK293 cells assessed as reduction in cell growth incubated for 48 hrs by MTS assay	2019	Journal of medicinal chemistry, 05-23, Volume: 62, Issue:10 ISSN: 1520-4804	Identification of 5-Substituted 2-Acylaminothiazoles That Activate Tat-Mediated Transcription in HIV-1 Latency Models.
AID748114	Inhibition of HDAC1 (unknown origin) after 60 mins by fluorescence assay	2013	Journal of medicinal chemistry, Jun-13, Volume: 56, Issue:11 ISSN: 1520-4804	Discovery of the first histone deacetylase 6/8 dual inhibitors.
AID1399823	Inhibition of human recombinant HDAC10 using fluorogenic HDAC substrate after 45 mins by fluorimetrc method	2018	Bioorganic & medicinal chemistry letters, 09-15, Volume: 28, Issue:17 ISSN: 1464-3405	Squaramides as novel class I and IIB histone deacetylase inhibitors for topical treatment of cutaneous t-cell lymphoma.
AID1371082	Selectivity index, ratio of IC50 for HEK293 cells to IC50 for Plasmodium falciparum	2017	Journal of medicinal chemistry, 06-22, Volume: 60, Issue:12 ISSN: 1520-4804	Lysine Deacetylase Inhibitors in Parasites: Past, Present, and Future Perspectives.
AID1431820	Selectivity ratio of IC50 for human KDAC8 to IC50 for human KDAC6	2017	European journal of medicinal chemistry, Feb-15, Volume: 127ISSN: 1768-3254	Design and synthesis of benzodiazepine analogs as isoform-selective human lysine deacetylase inhibitors.
AID1676593	Binding affinity to Gallium ion assessed as retention ratio by measuring compound detected in elution fraction/total compound detected at 2.55 umol by immobilized metal-ion affinity chromatography	2020	Journal of medicinal chemistry, 10-22, Volume: 63, Issue:20 ISSN: 1520-4804	Immobilized Metal Affinity Chromatography as a Drug Discovery Platform for Metalloenzyme Inhibitors.
AID1479839	Cell cycle arrest in human MV4-11 cells assessed as accumulation at sub-G1 phase at 30 to 50 nM after 24 hrs by propidium iodide staining-based flow cytometric method	2018	Journal of medicinal chemistry, 04-26, Volume: 61, Issue:8 ISSN: 1520-4804	Marbostat-100 Defines a New Class of Potent and Selective Antiinflammatory and Antirheumatic Histone Deacetylase 6 Inhibitors.
AID1321706	Inhibition of recombinant HDAC3 (unknown origin)	2016	Journal of medicinal chemistry, 10-13, Volume: 59, Issue:19 ISSN: 1520-4804	Design, Synthesis, and Biological Evaluation of First-in-Class Dual Acting Histone Deacetylases (HDACs) and Phosphodiesterase 5 (PDE5) Inhibitors for the Treatment of Alzheimer's Disease.
AID1676602	Binding affinity to ferric ion assessed as accounting ratio by measuring total compound detected/total compound adsorbed at 2.55 umol by immobilized metal-ion affinity chromatography	2020	Journal of medicinal chemistry, 10-22, Volume: 63, Issue:20 ISSN: 1520-4804	Immobilized Metal Affinity Chromatography as a Drug Discovery Platform for Metalloenzyme Inhibitors.
AID1676594	Binding affinity to gallium ion assessed as accounting ratio by measuring total compound detected/total compound adsorbed at 2.55 umol by immobilized metal-ion affinity chromatography	2020	Journal of medicinal chemistry, 10-22, Volume: 63, Issue:20 ISSN: 1520-4804	Immobilized Metal Affinity Chromatography as a Drug Discovery Platform for Metalloenzyme Inhibitors.
AID1282241	Inhibition of recombinant HDAC5 (unknown origin) using AMC labeled AC-peptide as substrate incubated for 1 hr by fluorescence analysis	2016	Journal of medicinal chemistry, Feb-25, Volume: 59, Issue:4 ISSN: 1520-4804	Discovery of Selective Histone Deacetylase 6 Inhibitors Using the Quinazoline as the Cap for the Treatment of Cancer.
AID1846018	Anticancer activity against human MED-MEB-8A cells assessed as reduction in cell viability incubated for 72 hrs by CCK assay	2021	European journal of medicinal chemistry, Apr-05, Volume: 215ISSN: 1768-3254	Medulloblastoma drugs in development: Current leads, trials and drawbacks.
AID1821258	Drug distribution in tumor of BALB/c mouse xenografted with human MV4-11 cells assessed as measured after 0.5 hrs	2022	Journal of medicinal chemistry, 01-13, Volume: 65, Issue:1 ISSN: 1520-4804
AID1559853	Antiproliferative activity against human EBC1 cells assessed as reduction in cell growth after 72 hrs	2020	Journal of medicinal chemistry, 01-23, Volume: 63, Issue:2 ISSN: 1520-4804	Synthesis and in Vitro and in Vivo Biological Evaluation of Tissue-Specific Bisthiazole Histone Deacetylase (HDAC) Inhibitors.
AID1598104	Activation of non-specific gene expression in human J-Lat 10.6 cells harboring LTR driven GFP reporter co-expressing CMV driven RFP reporter assessed as CMV driven gene expression incubated for 48 hr by FACSCalibur flow cytometry	2019	Journal of medicinal chemistry, 05-23, Volume: 62, Issue:10 ISSN: 1520-4804	Identification of 5-Substituted 2-Acylaminothiazoles That Activate Tat-Mediated Transcription in HIV-1 Latency Models.
AID1559851	Antiproliferative activity against human Bel7402 cells assessed as reduction in cell growth after 72 hrs	2020	Journal of medicinal chemistry, 01-23, Volume: 63, Issue:2 ISSN: 1520-4804	Synthesis and in Vitro and in Vivo Biological Evaluation of Tissue-Specific Bisthiazole Histone Deacetylase (HDAC) Inhibitors.
AID1548275	Antiproliferative activity against bortezomib resistant human KM3/BTZ cells in presence of bortezomib incubated for 48 hrs by MTT assay	2020	Journal of medicinal chemistry, 05-14, Volume: 63, Issue:9 ISSN: 1520-4804
AID446344	Half life in CD1 mouse at 15 mg/kg, po	2010	Journal of medicinal chemistry, Jan-28, Volume: 53, Issue:2 ISSN: 1520-4804	Synthesis and biological evaluation of N-hydroxyphenylacrylamides and N-hydroxypyridin-2-ylacrylamides as novel histone deacetylase inhibitors.
AID1399822	Inhibition of human recombinant HDAC6 using fluorogenic HDAC substrate after 30 mins by fluorimetrc method	2018	Bioorganic & medicinal chemistry letters, 09-15, Volume: 28, Issue:17 ISSN: 1464-3405	Squaramides as novel class I and IIB histone deacetylase inhibitors for topical treatment of cutaneous t-cell lymphoma.
AID1559858	Antiproliferative activity against human HT-29 cells assessed as reduction in cell growth after 72 hrs	2020	Journal of medicinal chemistry, 01-23, Volume: 63, Issue:2 ISSN: 1520-4804	Synthesis and in Vitro and in Vivo Biological Evaluation of Tissue-Specific Bisthiazole Histone Deacetylase (HDAC) Inhibitors.
AID1686371	Cytotoxicity against human PBMC assessed as reduction in cell viability at 10 nM incubated for 48 hrs by Cell-titer-blue cell viability assay	2016	Journal of medicinal chemistry, 11-10, Volume: 59, Issue:21 ISSN: 1520-4804	Development of Allosteric Hydrazide-Containing Class I Histone Deacetylase Inhibitors for Use in Acute Myeloid Leukemia.
AID1312913	Cytotoxicity against human RPMI8226 cells assessed as growth inhibition after 24 hrs by MTT assay	2016	Journal of medicinal chemistry, 06-09, Volume: 59, Issue:11 ISSN: 1520-4804	Development of Purine-Based Hydroxamic Acid Derivatives: Potent Histone Deacetylase Inhibitors with Marked in Vitro and in Vivo Antitumor Activities.
AID1126988	Inhibition of HDAC3 in human U937 cells assessed as increase of intracellular acetylated histone H4 level at 1 uM after 24 hrs by Western blot analysis	2014	Journal of medicinal chemistry, Apr-24, Volume: 57, Issue:8 ISSN: 1520-4804	Discovery of the first N-hydroxycinnamamide-based histone deacetylase 1/3 dual inhibitors with potent oral antitumor activity.
AID496808	Activity of human HDAC8	2010	Nature chemical biology, Mar, Volume: 6, Issue:3 ISSN: 1552-4469	Chemical phylogenetics of histone deacetylases.
AID618098	Toxicity in nude BALB/c mouse xenografted with human HCT116 cells assessed as mouse survival at 50 mg/kg, po QD for 21 days measured on day 22	2011	Journal of medicinal chemistry, Jul-14, Volume: 54, Issue:13 ISSN: 1520-4804	Discovery of (2E)-3-{2-butyl-1-[2-(diethylamino)ethyl]-1H-benzimidazol-5-yl}-N-hydroxyacrylamide (SB939), an orally active histone deacetylase inhibitor with a superior preclinical profile.
AID1542185	Inhibition of HDAC7 (unknown origin)	2019	Journal of medicinal chemistry, 04-11, Volume: 62, Issue:7 ISSN: 1520-4804	Kinase and Histone Deacetylase Hybrid Inhibitors for Cancer Therapy.
AID1210335	Inhibition of flag-tagged HDAC2 (unknown origin) expressed in SF21 cells using [3H]acetylated human histone H4 peptide as substrate by scintillation counting	2012	Drug metabolism and disposition: the biological fate of chemicals, May, Volume: 40, Issue:5 ISSN: 1521-009X	Biocatalytic synthesis and structure elucidation of cyclized metabolites of the deacetylase inhibitor panobinostat (LBH589).
AID1821199	Inhibition of human recombinant HDAC8 using Boc-Lys(triflouroacetyI)-AMC substrate incubated for 2 hrs by fluorescence based assay	2022	Journal of medicinal chemistry, 01-13, Volume: 65, Issue:1 ISSN: 1520-4804
AID1559802	Inhibition of recombinant His6/GST-tagged human HDAC1 expressed in baculovirus infected High5 insect cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence based assay	2020	Journal of medicinal chemistry, 01-23, Volume: 63, Issue:2 ISSN: 1520-4804	Synthesis and in Vitro and in Vivo Biological Evaluation of Tissue-Specific Bisthiazole Histone Deacetylase (HDAC) Inhibitors.
AID1548739	Inhibition of recombinant HDAC3 (unknown origin)	2020	Journal of medicinal chemistry, 05-28, Volume: 63, Issue:10 ISSN: 1520-4804	Design of Hydrazide-Bearing HDACIs Based on Panobinostat and Their p53 and FLT3-ITD Dependency in Antileukemia Activity.
AID1548752	Inhibition of recombinant human HDAC1 using Boc-Lys(acetyl)-AMC as substrate preincubated for 90 mins followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis	2020	Journal of medicinal chemistry, 05-28, Volume: 63, Issue:10 ISSN: 1520-4804	Design of Hydrazide-Bearing HDACIs Based on Panobinostat and Their p53 and FLT3-ITD Dependency in Antileukemia Activity.
AID496807	Inhibition of human HDAC7	2010	Nature chemical biology, Mar, Volume: 6, Issue:3 ISSN: 1552-4469	Chemical phylogenetics of histone deacetylases.
AID1479834	Inhibition of HDAC6 in human MV4-11 cells assessed as induction of alpha-tubulin hyperacetylation at 50 nM after 2 to 24 hrs by Western blot method	2018	Journal of medicinal chemistry, 04-26, Volume: 61, Issue:8 ISSN: 1520-4804	Marbostat-100 Defines a New Class of Potent and Selective Antiinflammatory and Antirheumatic Histone Deacetylase 6 Inhibitors.
AID1399831	Selectivity ratio of Ki for human recombinant HDAC9 to Ki for human recombinant HDAC1	2018	Bioorganic & medicinal chemistry letters, 09-15, Volume: 28, Issue:17 ISSN: 1464-3405	Squaramides as novel class I and IIB histone deacetylase inhibitors for topical treatment of cutaneous t-cell lymphoma.
AID1882466	Inhibition of HDAC3 (unknown origin)	2022	Journal of medicinal chemistry, 02-24, Volume: 65, Issue:4 ISSN: 1520-4804	Chasing a Breath of Fresh Air in Cystic Fibrosis (CF): Therapeutic Potential of Selective HDAC6 Inhibitors to Tackle Multiple Pathways in CF Pathophysiology.
AID1210334	Inhibition of HDAC1 (unknown origin) expressed in HEK293 cells using [3H]acetylated human histone H4 peptide as substrate by scintillation counting	2012	Drug metabolism and disposition: the biological fate of chemicals, May, Volume: 40, Issue:5 ISSN: 1521-009X	Biocatalytic synthesis and structure elucidation of cyclized metabolites of the deacetylase inhibitor panobinostat (LBH589).
AID1548754	Inhibition of recombinant human HDAC1 using Boc-Lys(acetyl)-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis	2020	Journal of medicinal chemistry, 05-28, Volume: 63, Issue:10 ISSN: 1520-4804	Design of Hydrazide-Bearing HDACIs Based on Panobinostat and Their p53 and FLT3-ITD Dependency in Antileukemia Activity.
AID1763569	Cytotoxicity against human PANC1 cells assessed as reduction in cell viability incubated upto 72 hrs by MTT assay	2021	Bioorganic & medicinal chemistry letters, 07-01, Volume: 43ISSN: 1464-3405	Design and evaluation of 1,2,3-dithiazoles and fused 1,2,4-dithiazines as anti-cancer agents.
AID1399820	Inhibition of human recombinant HDAC7 using fluorogenic HDAC substrate class 2a after 45 mins by fluorimetrc method	2018	Bioorganic & medicinal chemistry letters, 09-15, Volume: 28, Issue:17 ISSN: 1464-3405	Squaramides as novel class I and IIB histone deacetylase inhibitors for topical treatment of cutaneous t-cell lymphoma.
AID1548730	Antiproliferative activity against human MV4-11 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Blue dye based spectrophotometric analysis	2020	Journal of medicinal chemistry, 05-28, Volume: 63, Issue:10 ISSN: 1520-4804	Design of Hydrazide-Bearing HDACIs Based on Panobinostat and Their p53 and FLT3-ITD Dependency in Antileukemia Activity.
AID1868471	Inhibition of HIV-1 latency reversal in GFP-fused human J-lat 9.2 cells at 0.1 uM incubated for 24 hrs in presence of pan-PKC inhibitor Go 6983 by flow cytometry analysis	2022	Journal of natural products, 05-27, Volume: 85, Issue:5 ISSN: 1520-6025	Ansellone J, a Potent
AID1236477	Antitrypanosomal activity against Trypanosoma brucei brucei 427 assessed as inhibition of parasite proliferation measured as ATP levels after 48 hrs by luciferase-based assay in presence of nifurtimox	2015	Bioorganic & medicinal chemistry, Aug-15, Volume: 23, Issue:16 ISSN: 1464-3391	Evaluation of histone deacetylase inhibitors (HDACi) as therapeutic leads for human African trypanosomiasis (HAT).
AID1559818	Inhibition of recombinant human N-terminal His-tagged SIRT3 expressed in Escherichia coli using Ac-Arg-His-Lys-Lys(Ac)-AMC as susbtrate after 2 hrs by fluorescence based assay	2020	Journal of medicinal chemistry, 01-23, Volume: 63, Issue:2 ISSN: 1520-4804	Synthesis and in Vitro and in Vivo Biological Evaluation of Tissue-Specific Bisthiazole Histone Deacetylase (HDAC) Inhibitors.
AID1598103	Activation of Tat-mediated HIV1 transcription in J-Lat 10.6 cells harboring LTR driven GFP reporter co-expressing CMV driven RFP reporter assessed as LTR-driven gene expression incubated for 48 hr by FACSCalibur flow cytometry	2019	Journal of medicinal chemistry, 05-23, Volume: 62, Issue:10 ISSN: 1520-4804	Identification of 5-Substituted 2-Acylaminothiazoles That Activate Tat-Mediated Transcription in HIV-1 Latency Models.
AID1525780	Inhibition of HADC8 (unknown origin)	2020	Journal of medicinal chemistry, 01-09, Volume: 63, Issue:1 ISSN: 1520-4804	Old but Gold: Tracking the New Guise of Histone Deacetylase 6 (HDAC6) Enzyme as a Biomarker and Therapeutic Target in Rare Diseases.
AID1312864	Inhibition of recombinant human p110beta expressed in baculovirus infected insect Sf9 cells incubated for 1 hr by ADP-gloreagen assay	2016	Journal of medicinal chemistry, 06-09, Volume: 59, Issue:11 ISSN: 1520-4804	Development of Purine-Based Hydroxamic Acid Derivatives: Potent Histone Deacetylase Inhibitors with Marked in Vitro and in Vivo Antitumor Activities.
AID1210320	Activity of recombinant human CYP3A4 expressed in Escherichia coli JM109 co-expressing P450 reductase assessed as enzyme-mediated drug metabolism measured as compound remaining after 1 hr by LC-MS analysis	2012	Drug metabolism and disposition: the biological fate of chemicals, May, Volume: 40, Issue:5 ISSN: 1521-009X	Biocatalytic synthesis and structure elucidation of cyclized metabolites of the deacetylase inhibitor panobinostat (LBH589).
AID1589105	Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before substrate addition and measured after 30 mins by fluorescence based assay	2019	Bioorganic & medicinal chemistry letters, 09-15, Volume: 29, Issue:18 ISSN: 1464-3405	Exploring hydroxamic acid inhibitors of HDAC1 and HDAC2 using small molecule tools and molecular or homology modelling.
AID1821242	Drug distribution in BALB/c mouse heart measured at 4 mg/kg, po or ip after 0.5 hrs after 0.5 hrs	2022	Journal of medicinal chemistry, 01-13, Volume: 65, Issue:1 ISSN: 1520-4804
AID1210337	Inhibition of HDAC4 (unknown origin) expressed in HEK293 cells using [3H]acetylated human histone H4 peptide as substrate by scintillation counting	2012	Drug metabolism and disposition: the biological fate of chemicals, May, Volume: 40, Issue:5 ISSN: 1521-009X	Biocatalytic synthesis and structure elucidation of cyclized metabolites of the deacetylase inhibitor panobinostat (LBH589).
AID619055	Competitive inhibition of HDAC10 using KI-104 as substrate by fluorescence assay	2011	Journal of medicinal chemistry, Jul-14, Volume: 54, Issue:13 ISSN: 1520-4804	Discovery of (2E)-3-{2-butyl-1-[2-(diethylamino)ethyl]-1H-benzimidazol-5-yl}-N-hydroxyacrylamide (SB939), an orally active histone deacetylase inhibitor with a superior preclinical profile.
AID1821245	Drug distribution in BALB/c mouse spleen measured at 4 mg/kg, po or ip after 2 to 8 hrs after 0.5 hrs	2022	Journal of medicinal chemistry, 01-13, Volume: 65, Issue:1 ISSN: 1520-4804
AID1431813	Selectivity ratio of IC50 for human KDAC6 to IC50 for human KDAC1	2017	European journal of medicinal chemistry, Feb-15, Volume: 127ISSN: 1768-3254	Design and synthesis of benzodiazepine analogs as isoform-selective human lysine deacetylase inhibitors.
AID1479836	Induction of HDAC6 degradation in human MV4-11 cells at 50 nM after 24 hrs by Western blot method	2018	Journal of medicinal chemistry, 04-26, Volume: 61, Issue:8 ISSN: 1520-4804	Marbostat-100 Defines a New Class of Potent and Selective Antiinflammatory and Antirheumatic Histone Deacetylase 6 Inhibitors.
AID639798	Oral bioavailability in mouse	2011	Journal of medicinal chemistry, Apr-28, Volume: 54, Issue:8 ISSN: 1520-4804	Discovery, synthesis, and pharmacological evaluation of spiropiperidine hydroxamic acid based derivatives as structurally novel histone deacetylase (HDAC) inhibitors.
AID1312857	Inhibition of N-terminal GST-tagged human recombinant HDAC7 (518 to end residues) expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measu	2016	Journal of medicinal chemistry, 06-09, Volume: 59, Issue:11 ISSN: 1520-4804	Development of Purine-Based Hydroxamic Acid Derivatives: Potent Histone Deacetylase Inhibitors with Marked in Vitro and in Vivo Antitumor Activities.
AID1421923	Antimalarial activity against Plasmodium falciparum Dd2 infected in human erythrocytes assessed as reduction in [3H]-hypoxanthine incorporation preincubated for 48 hrs followed by [3H]-hypoxanthine addition measured after 24 hrs by scintillation counting	2018	European journal of medicinal chemistry, Oct-05, Volume: 158ISSN: 1768-3254	One-pot, multi-component synthesis and structure-activity relationships of peptoid-based histone deacetylase (HDAC) inhibitors targeting malaria parasites.
AID1236442	Inhibition of human HDAC1	2015	Bioorganic & medicinal chemistry, Aug-15, Volume: 23, Issue:16 ISSN: 1464-3391	Evaluation of histone deacetylase inhibitors (HDACi) as therapeutic leads for human African trypanosomiasis (HAT).
AID1312851	Cytotoxicity against human HCT116 cells assessed as growth inhibition after 24 hrs by MTT assay	2016	Journal of medicinal chemistry, 06-09, Volume: 59, Issue:11 ISSN: 1520-4804	Development of Purine-Based Hydroxamic Acid Derivatives: Potent Histone Deacetylase Inhibitors with Marked in Vitro and in Vivo Antitumor Activities.
AID1591859	Antiproliferative activity against human CAL148 cells measured after 72 hrs by CCK8 assay	2019	Bioorganic & medicinal chemistry letters, 08-15, Volume: 29, Issue:16 ISSN: 1464-3405	Discovery of novel 9H-purin derivatives as dual inhibitors of HDAC1 and CDK2.
AID1676592	Binding affinity to Gallium ion assessed as performance ratio ratio by measuring product of accounting ratio and retention ratio at 2.55 umol by immobilized metal-ion affinity chromatography	2020	Journal of medicinal chemistry, 10-22, Volume: 63, Issue:20 ISSN: 1520-4804	Immobilized Metal Affinity Chromatography as a Drug Discovery Platform for Metalloenzyme Inhibitors.
AID1775550	Inhibition of recombinant HDAC2 (unknown origin)	2021	Journal of medicinal chemistry, 03-25, Volume: 64, Issue:6 ISSN: 1520-4804	Design and Synthesis of Novel Epigenetic Inhibitors Targeting Histone Deacetylases, DNA Methyltransferase 1, and Lysine Methyltransferase G9a with
AID496804	Inhibition of human HDAC4	2010	Nature chemical biology, Mar, Volume: 6, Issue:3 ISSN: 1552-4469	Chemical phylogenetics of histone deacetylases.
AID1312924	Inhibition of HDAC1/2/3 in human HCT116 cells assessed as upregulation of acetylated histone H3 level after 6 hrs by Western blot method	2016	Journal of medicinal chemistry, 06-09, Volume: 59, Issue:11 ISSN: 1520-4804	Development of Purine-Based Hydroxamic Acid Derivatives: Potent Histone Deacetylase Inhibitors with Marked in Vitro and in Vivo Antitumor Activities.
AID619052	Competitive inhibition of HDAC7 using KI-104 as substrate by fluorescence assay	2011	Journal of medicinal chemistry, Jul-14, Volume: 54, Issue:13 ISSN: 1520-4804	Discovery of (2E)-3-{2-butyl-1-[2-(diethylamino)ethyl]-1H-benzimidazol-5-yl}-N-hydroxyacrylamide (SB939), an orally active histone deacetylase inhibitor with a superior preclinical profile.
AID1236476	Antitrypanosomal activity against Trypanosoma brucei brucei 427 assessed as inhibition of parasite proliferation measured as ATP levels after 48 hrs by luciferase-based assay in presence of suramin	2015	Bioorganic & medicinal chemistry, Aug-15, Volume: 23, Issue:16 ISSN: 1464-3391	Evaluation of histone deacetylase inhibitors (HDACi) as therapeutic leads for human African trypanosomiasis (HAT).
AID1312867	Inhibition of HDAC in human HeLa cell nuclear extract using Ac-Leu-Gly-Lys (Ac)-AMC as substrate after 30 mins by fluorescence assay	2016	Journal of medicinal chemistry, 06-09, Volume: 59, Issue:11 ISSN: 1520-4804	Development of Purine-Based Hydroxamic Acid Derivatives: Potent Histone Deacetylase Inhibitors with Marked in Vitro and in Vivo Antitumor Activities.
AID1399828	Inhibition of human recombinant HDAC11 using fluorogenic HDAC substrate class 2a after 30 mins by fluorimetrc method	2018	Bioorganic & medicinal chemistry letters, 09-15, Volume: 28, Issue:17 ISSN: 1464-3405	Squaramides as novel class I and IIB histone deacetylase inhibitors for topical treatment of cutaneous t-cell lymphoma.
AID1236475	Antitrypanosomal activity against Trypanosoma brucei brucei 427 assessed as inhibition of parasite proliferation measured as ATP levels after 48 hrs by luciferase-based assay in presence of pentamidine	2015	Bioorganic & medicinal chemistry, Aug-15, Volume: 23, Issue:16 ISSN: 1464-3391	Evaluation of histone deacetylase inhibitors (HDACi) as therapeutic leads for human African trypanosomiasis (HAT).
AID619053	Competitive inhibition of HDAC8 using KI-104 as substrate by fluorescence assay	2011	Journal of medicinal chemistry, Jul-14, Volume: 54, Issue:13 ISSN: 1520-4804	Discovery of (2E)-3-{2-butyl-1-[2-(diethylamino)ethyl]-1H-benzimidazol-5-yl}-N-hydroxyacrylamide (SB939), an orally active histone deacetylase inhibitor with a superior preclinical profile.
AID1542186	Inhibition of HDAC8 (unknown origin)	2019	Journal of medicinal chemistry, 04-11, Volume: 62, Issue:7 ISSN: 1520-4804	Kinase and Histone Deacetylase Hybrid Inhibitors for Cancer Therapy.
AID1313949	Inhibition of C-terminal His-tagged full length human recombinant HDAC8 expressed in baculovirus coexpressed in fall armyworm Sf9 cells using carboxyfluorescein (FAM)-labeled acetylated/ trifluoroacetylated peptide as substrate after 60 mins by fluorescen	2016	Bioorganic & medicinal chemistry, 09-15, Volume: 24, Issue:18 ISSN: 1464-3391	Kinetic and structural insights into the binding of histone deacetylase 1 and 2 (HDAC1, 2) inhibitors.
AID496802	Inhibition of human HDAC2	2010	Nature chemical biology, Mar, Volume: 6, Issue:3 ISSN: 1552-4469	Chemical phylogenetics of histone deacetylases.
AID1312855	Inhibition of N-terminal GST/C-terminal His-tagged human recombinant HDAC4 (627 to 1084 residues) expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrat	2016	Journal of medicinal chemistry, 06-09, Volume: 59, Issue:11 ISSN: 1520-4804	Development of Purine-Based Hydroxamic Acid Derivatives: Potent Histone Deacetylase Inhibitors with Marked in Vitro and in Vivo Antitumor Activities.
AID1282298	Inhibition of HDAC6 in human MV4-11 cells assessed as upregulation of alpha tubulin acetylation at 10 to 1000 nM after 6 hrs by Western blot analysis	2016	Journal of medicinal chemistry, Feb-25, Volume: 59, Issue:4 ISSN: 1520-4804	Discovery of Selective Histone Deacetylase 6 Inhibitors Using the Quinazoline as the Cap for the Treatment of Cancer.
AID1210344	Activity of recombinant human CYP1A2 expressed in Escherichia coli JM109 co-expressing P450 reductase assessed as enzyme-mediated drug metabolism measured as compound remaining after 1 hr by LC-MS analysis	2012	Drug metabolism and disposition: the biological fate of chemicals, May, Volume: 40, Issue:5 ISSN: 1521-009X	Biocatalytic synthesis and structure elucidation of cyclized metabolites of the deacetylase inhibitor panobinostat (LBH589).
AID1236463	Tmax in po dosed human measured under phase 2 trial	2015	Bioorganic & medicinal chemistry, Aug-15, Volume: 23, Issue:16 ISSN: 1464-3391	Evaluation of histone deacetylase inhibitors (HDACi) as therapeutic leads for human African trypanosomiasis (HAT).
AID1399825	Inhibition of human recombinant SIRT2 using fluoro-lysine sirtuin 2 deacetylase substrate after 60 mins by fluorimetrc method	2018	Bioorganic & medicinal chemistry letters, 09-15, Volume: 28, Issue:17 ISSN: 1464-3405	Squaramides as novel class I and IIB histone deacetylase inhibitors for topical treatment of cutaneous t-cell lymphoma.
AID1821251	Drug distribution in BALB/c mouse lung measured at 4 mg/kg, po or ip after 2 to 8 hrs after 0.5 hrs	2022	Journal of medicinal chemistry, 01-13, Volume: 65, Issue:1 ISSN: 1520-4804
AID618261	Antitumor activity against human HCT116 cells xenografted in nude BALB/c mouse assessed as tumor growth inhibition at 50 mg/kg, po qd for 21 days measured on day 18	2011	Journal of medicinal chemistry, Jul-14, Volume: 54, Issue:13 ISSN: 1520-4804	Discovery of (2E)-3-{2-butyl-1-[2-(diethylamino)ethyl]-1H-benzimidazol-5-yl}-N-hydroxyacrylamide (SB939), an orally active histone deacetylase inhibitor with a superior preclinical profile.
AID1347415	qHTS to identify inhibitors of the type 1 interferon - major histocompatibility complex class I in skeletal muscle: tertiary screen by RT-qPCR	2020	ACS chemical biology, 07-17, Volume: 15, Issue:7 ISSN: 1554-8937	High-Throughput Screening to Identify Inhibitors of the Type I Interferon-Major Histocompatibility Complex Class I Pathway in Skeletal Muscle.
AID1347414	qHTS to identify inhibitors of the type 1 interferon - major histocompatibility complex class I in skeletal muscle: Secondary screen by immunofluorescence	2020	ACS chemical biology, 07-17, Volume: 15, Issue:7 ISSN: 1554-8937	High-Throughput Screening to Identify Inhibitors of the Type I Interferon-Major Histocompatibility Complex Class I Pathway in Skeletal Muscle.
AID1346068	Human histone deacetylase 8 (3.5.1.- Histone deacetylases (HDACs))	2008	The Biochemical journal, Jan-15, Volume: 409, Issue:2 ISSN: 1470-8728	Determination of the class and isoform selectivity of small-molecule histone deacetylase inhibitors.
AID1346077	Human histone deacetylase 3 (3.5.1.- Histone deacetylases (HDACs))	2008	The Biochemical journal, Jan-15, Volume: 409, Issue:2 ISSN: 1470-8728	Determination of the class and isoform selectivity of small-molecule histone deacetylase inhibitors.
AID1346090	Human histone deacetylase 9 (3.5.1.- Histone deacetylases (HDACs))	2008	The Biochemical journal, Jan-15, Volume: 409, Issue:2 ISSN: 1470-8728	Determination of the class and isoform selectivity of small-molecule histone deacetylase inhibitors.
AID1346032	Human histone deacetylase 6 (3.5.1.- Histone deacetylases (HDACs))	2008	The Biochemical journal, Jan-15, Volume: 409, Issue:2 ISSN: 1470-8728	Determination of the class and isoform selectivity of small-molecule histone deacetylase inhibitors.
AID1346131	Human histone deacetylase 7 (3.5.1.- Histone deacetylases (HDACs))	2008	The Biochemical journal, Jan-15, Volume: 409, Issue:2 ISSN: 1470-8728	Determination of the class and isoform selectivity of small-molecule histone deacetylase inhibitors.
AID1346134	Human histone deacetylase 1 (3.5.1.- Histone deacetylases (HDACs))	2008	The Biochemical journal, Jan-15, Volume: 409, Issue:2 ISSN: 1470-8728	Determination of the class and isoform selectivity of small-molecule histone deacetylase inhibitors.
AID1346104	Human histone deacetylase 4 (3.5.1.- Histone deacetylases (HDACs))	2008	The Biochemical journal, Jan-15, Volume: 409, Issue:2 ISSN: 1470-8728	Determination of the class and isoform selectivity of small-molecule histone deacetylase inhibitors.
AID1346082	Human histone deacetylase 2 (3.5.1.- Histone deacetylases (HDACs))	2008	The Biochemical journal, Jan-15, Volume: 409, Issue:2 ISSN: 1470-8728	Determination of the class and isoform selectivity of small-molecule histone deacetylase inhibitors.
AID1347412	qHTS assay to identify inhibitors of the type 1 interferon - major histocompatibility complex class I in skeletal muscle: Counter screen cell viability and HiBit confirmation	2020	ACS chemical biology, 07-17, Volume: 15, Issue:7 ISSN: 1554-8937	High-Throughput Screening to Identify Inhibitors of the Type I Interferon-Major Histocompatibility Complex Class I Pathway in Skeletal Muscle.
AID1347411	qHTS to identify inhibitors of the type 1 interferon - major histocompatibility complex class I in skeletal muscle: primary screen against the NCATS Mechanism Interrogation Plate v5.0 (MIPE) Libary	2020	ACS chemical biology, 07-17, Volume: 15, Issue:7 ISSN: 1554-8937	High-Throughput Screening to Identify Inhibitors of the Type I Interferon-Major Histocompatibility Complex Class I Pathway in Skeletal Muscle.
AID1802011	HDAC6 fluorescence anisotropy assay from Article 10.1038/nchembio.2134: \\Histone deacetylase 6 structure and molecular basis of catalysis and inhibition\\	2016	Nature chemical biology, 09, Volume: 12, Issue:9 ISSN: 1552-4469	Histone deacetylase 6 structure and molecular basis of catalysis and inhibition.

Research

Studies (674)

Timeframe	Studies, This Drug (%)	All Drugs %
pre-1990	0 (0.00)	18.7374
1990's	0 (0.00)	18.2507
2000's	58 (8.61)	29.6817
2010's	477 (70.77)	24.3611
2020's	139 (20.62)	2.80

Study Types

Publication Type	This drug (%)	All Drugs (%)
Trials	95 (14.01%)	5.53%
Reviews	72 (10.62%)	6.00%
Case Studies	10 (1.47%)	4.05%
Observational	0 (0.00%)	0.25%
Other	501 (73.89%)	84.16%

Substance	Studies	Classes	Roles	First Year	Last Year	Average Age	Relationship Strength	Trials	2000's	2010's	post-2020
fosmidomycin	0	hydroxamic acid; phosphonic acids	antimicrobial agent; bacterial metabolite; EC 1.1.1.267 (1-deoxy-D-xylulose-5-phosphate reductoisomerase) inhibitor	0	0		low	0	0	0	0
bufexamac	0	aromatic ether; hydroxamic acid	antipyretic; non-narcotic analgesic; non-steroidal anti-inflammatory drug	0	0		low	0	0	0	0
4-(dimethylamino)-n-(7-(hydroxyamino)-7-oxoheptyl)benzamide	0	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
phosphoglycolohydroxamate	0	amidoalkyl phosphate; hydroxamic acid	EC 5.3.1.1 (triose-phosphate isomerase) inhibitor	0	0		low	0	0	0	0
suberoyl bis-hydroxamic acid	0	hydroxamic acid		0	0		low	0	0	0	0
vorinostat	59	dicarboxylic acid diamide; hydroxamic acid	antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor	2007	2021	9.8	low	2	9	49	1
n-hydroxy-4-acetylaminobiphenyl	0	hydroxamic acid		0	0		low	0	0	0	0
oxamethacin	0	aromatic ether; hydroxamic acid; N-acylindole; organochlorine compound	EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug	0	0		low	0	0	0	0
tepoxalin	0	aromatic ether; hydroxamic acid; monochlorobenzenes; pyrazoles	antipyretic; apoptosis inhibitor; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; immunomodulator; lipoxygenase inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug	0	0		low	0	0	0	0
salicylhydroxamic acid	0	hydroxamic acid; phenols	antibacterial drug; EC 1.11.2.2 (myeloperoxidase) inhibitor; EC 3.5.1.5 (urease) inhibitor; trypanocidal drug	0	0		low	0	0	0	0
ibuproxam	0	hydroxamic acid	iron chelator; non-narcotic analgesic; non-steroidal anti-inflammatory drug	0	0		low	0	0	0	0
serine hydroxamate	0	hydroxamic acid; serine derivative	EC 6.1.1.11 (serine--tRNA ligase) inhibitor	0	0		low	0	0	0	0
marimastat	0	hydroxamic acid; secondary carboxamide	antineoplastic agent; matrix metalloproteinase inhibitor	0	0		low	0	0	0	0
ilomastat	0	hydroxamic acid; L-tryptophan derivative; N-acyl-amino acid	anti-inflammatory agent; antibacterial agent; antineoplastic agent; EC 3.4.24.24 (gelatinase A) inhibitor; neuroprotective agent	0	0		low	0	0	0	0
argininehydroxamic acid	0	guanidines; hydroxamic acid; L-arginine derivative		0	0		low	0	0	0	0
trichostatin a	0	antibiotic antifungal agent; hydroxamic acid; trichostatin	bacterial metabolite; EC 3.5.1.98 (histone deacetylase) inhibitor; geroprotector	0	0		low	0	0	0	0
phosphonoacetohydroxamate	0	hydroxamic acid; organic phosphonate		0	0		low	0	0	0	0
gamma-glutamyl hydroxamate	0	amino acid zwitterion; glutamic acid derivative; hydroxamic acid		0	0		low	0	0	0	0
prinomastat	0	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
rhodotorulic acid	0	2,5-diketopiperazines; hydroxamic acid; L-ornithine derivative	fungal metabolite; siderophore	0	0		low	0	0	0	0
schizokinen	0	2-hydroxy carboxylic acid; hydroxamic acid	bacterial metabolite; siderophore	0	0		low	0	0	0	0
coelichelin	0	formamides; hydroxamic acid; tetrapeptide	bacterial metabolite; siderophore	0	0		low	0	0	0	0
bw b70c	0	aromatic ether; hydroxamic acid; organofluorine compound; ureas	EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor	0	0		low	0	0	0	0
batimastat	0	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
linoleic acid hydroxamate	0	hydroxamic acid		0	0		low	0	0	0	0
ik 682	0	hydroxamic acid; pyrrolidin-2-ones; quinolines		0	0		low	0	0	0	0
belinostat	0	hydroxamic acid; olefinic compound; sulfonamide	antineoplastic agent; EC 3.5.1.98 (histone deacetylase) inhibitor	0	0		low	0	0	0	0
bl1521	0	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
N(2)-([biphenyl]-4-ylsulfonyl)-N-hydroxy-N(2)-isopropoxy-D-valinamide	0	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
chir 090	0	acetylenic compound; benzamides; hydroxamic acid; L-threonine derivative; morpholines	antimicrobial agent; EC 3.5.1.108 (UDP-3-O-acyl-N-acetylglucosamine deacetylase) inhibitor; lipopolysaccharide biosynthesis inhibitor	0	0		low	0	0	0	0
tosedostat	0	carboxylic ester; hydroxamic acid; secondary carboxamide		0	0		low	0	0	0	0
n(alpha)-acetylfusarinines	0	2,5-diketopiperazines; acetamides; carboxylic ester; homoallylic alcohol; hydroxamic acid; primary alcohol	siderophore	0	0		low	0	0	0	0
tubastatin a	0	hydroxamic acid; pyridoindole; tertiary amino compound	EC 3.5.1.98 (histone deacetylase) inhibitor	0	0		low	0	0	0	0
pracinostat	0	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
2-[[3-(3,4-dimethoxyphenyl)-1-oxoprop-2-enyl]amino]benzoic acid	0	amidobenzoic acid; cinnamamides; secondary carboxamide		0	0		low	0	0	0	0
piplartine	0	cinnamamides; dicarboximide		0	0		low	0	0	0	0
cinromide	0	cinnamamides; secondary carboxamide		0	0		low	0	0	0	0
fagaramide	0	cinnamamides; secondary carboxamide		0	0		low	0	0	0	0
tranilast	0	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
n-cinnamoyltyramine	0	cinnamamides; phenols; secondary carboxamide	allelochemical; antimicrobial agent; phytoalexin; platelet aggregation inhibitor	0	0		low	0	0	0	0
4-amylcinnamoylanthranilic acid	0	amidobenzoic acid; cinnamamides; secondary carboxamide	EC 3.1.1.4 (phospholipase A2) inhibitor; TRP channel blocker	0	0		low	0	0	0	0
cinanserin	0	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
n-feruloylserotonin	0	aromatic ether; cinnamamides; hydroxyindoles; phenols; secondary carboxamide	plant metabolite	0	0		low	0	0	0	0
xct790	0	cinnamamides		0	0		low	0	0	0	0
avenanthramide b	0	amidobenzoic acid; cinnamamides; monohydroxybenzoic acid; monomethoxybenzene; phenols; secondary carboxamide	antineoplastic agent; apoptosis inducer; phytoalexin	0	0		low	0	0	0	0
bupropion	0	aromatic ketone; monochlorobenzenes; secondary amino compound	antidepressant; environmental contaminant; xenobiotic	0	0		low	0	0	0	0
sk&f-38393	0	benzazepine; catechols; secondary amino compound		0	0		low	0	0	0	0
monomethylpropion	0	aromatic ketone; secondary amino compound		0	0		low	0	0	0	0
acebutolol	0	aromatic amide; ethanolamines; ether; monocarboxylic acid amide; propanolamine; secondary amino compound	anti-arrhythmia drug; antihypertensive agent; beta-adrenergic antagonist; sympathomimetic agent	0	0		low	0	0	0	0
albuterol	0	phenols; phenylethanolamines; secondary amino compound	beta-adrenergic agonist; bronchodilator agent; environmental contaminant; xenobiotic	0	0		low	0	0	0	0
alminoprofen	0	amino acid; monocarboxylic acid; secondary amino compound; substituted aniline	antipyretic; antirheumatic drug; cyclooxygenase 2 inhibitor; EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor; EC 3.1.1.4 (phospholipase A2) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug	0	0		low	0	0	0	0
alprenolol	0	secondary alcohol; secondary amino compound	anti-arrhythmia drug; antihypertensive agent; beta-adrenergic antagonist; sympatholytic agent	0	0		low	0	0	0	0
amodiaquine	0	aminoquinoline; organochlorine compound; phenols; secondary amino compound; tertiary amino compound	anticoronaviral agent; antimalarial; drug allergen; EC 2.1.1.8 (histamine N-methyltransferase) inhibitor; non-steroidal anti-inflammatory drug; prodrug	0	0		low	0	0	0	0
benzylhydrochlorothiazide	0	benzenes; benzothiadiazine; organochlorine compound; secondary amino compound; sulfonamide		0	0		low	0	0	0	0
betahistine	0	aminoalkylpyridine; secondary amino compound	H1-receptor agonist; vasodilator agent	0	0		low	0	0	0	0
carvedilol	0	carbazoles; secondary alcohol; secondary amino compound	alpha-adrenergic antagonist; antihypertensive agent; beta-adrenergic antagonist; cardiovascular drug; vasodilator agent	0	0		low	0	0	0	0
cgp 12177	0	aromatic ether; benzimidazoles; secondary alcohol; secondary amino compound	beta-adrenergic antagonist	0	0		low	0	0	0	0
chloroquine	4	aminoquinoline; organochlorine compound; secondary amino compound; tertiary amino compound	anticoronaviral agent; antimalarial; antirheumatic drug; autophagy inhibitor; dermatologic drug	2012	2022	7.2	low	0	0	2	2
clenbuterol	0	amino alcohol; dichlorobenzene; ethanolamines; primary arylamine; secondary amino compound; substituted aniline	beta-adrenergic agonist; bronchodilator agent; sympathomimetic agent	0	0		low	0	0	0	0
clorprenaline	0	ethanolamines; monochlorobenzenes; secondary amino compound		0	0		low	0	0	0	0
desipramine	0	dibenzoazepine; secondary amino compound	adrenergic uptake inhibitor; alpha-adrenergic antagonist; antidepressant; cholinergic antagonist; drug allergen; EC 3.1.4.12 (sphingomyelin phosphodiesterase) inhibitor; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; H1-receptor antagonist; serotonin uptake inhibitor	0	0		low	0	0	0	0
diclofenac	0	amino acid; aromatic amine; dichlorobenzene; monocarboxylic acid; secondary amino compound	antipyretic; drug allergen; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; environmental contaminant; non-narcotic analgesic; non-steroidal anti-inflammatory drug; xenobiotic	0	0		low	0	0	0	0
fenfluramine	0	(trifluoromethyl)benzenes; secondary amino compound	appetite depressant; serotonergic agonist; serotonin uptake inhibitor	0	0		low	0	0	0	0
berotek	0	resorcinols; secondary alcohol; secondary amino compound	beta-adrenergic agonist; bronchodilator agent; sympathomimetic agent; tocolytic agent	0	0		low	0	0	0	0
fluoxetine	0	(trifluoromethyl)benzenes; aromatic ether; secondary amino compound		0	0		low	0	0	0	0
formoterol fumarate	0	formamides; phenols; phenylethanolamines; secondary alcohol; secondary amino compound		0	0		low	0	0	0	0
glafenine	0	aminoquinoline; carboxylic ester; glycol; organochlorine compound; secondary amino compound	inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug	0	0		low	0	0	0	0
guazatine	0	aliphatic nitrogen antifungal agent; guanidines; secondary amino compound	antifungal agrochemical	0	0		low	0	0	0	0
guvacine	0	alpha,beta-unsaturated monocarboxylic acid; beta-amino acid; pyridine alkaloid; secondary amino compound; tetrahydropyridine	GABA reuptake inhibitor; plant metabolite	0	0		low	0	0	0	0
N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide	0	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
hydroxychloroquine	1	aminoquinoline; organochlorine compound; primary alcohol; secondary amino compound; tertiary amino compound	anticoronaviral agent; antimalarial; antirheumatic drug; dermatologic drug	2023	2023	1.0	low	0	0	0	1
isoproterenol	0	catechols; secondary alcohol; secondary amino compound	beta-adrenergic agonist; bronchodilator agent; cardiotonic drug; sympathomimetic agent	0	0		low	0	0	0	0
ketamine	0	cyclohexanones; monochlorobenzenes; secondary amino compound	analgesic; environmental contaminant; intravenous anaesthetic; neurotoxin; NMDA receptor antagonist; xenobiotic	0	0		low	0	0	0	0
labetalol	0	benzamides; benzenes; phenols; primary carboxamide; salicylamides; secondary alcohol; secondary amino compound		0	0		low	0	0	0	0
meclofenamic acid	0	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
mefenamic acid	0	aminobenzoic acid; secondary amino compound	analgesic; antipyretic; antirheumatic drug; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; environmental contaminant; non-steroidal anti-inflammatory drug; xenobiotic	0	0		low	0	0	0	0
metaproterenol	0	aralkylamino compound; phenylethanolamines; resorcinols; secondary alcohol; secondary amino compound		0	0		low	0	0	0	0
metoprolol	0	aromatic ether; propanolamine; secondary alcohol; secondary amino compound	antihypertensive agent; beta-adrenergic antagonist; environmental contaminant; geroprotector; xenobiotic	0	0		low	0	0	0	0
n(1), n(12)-diethylspermine	0	polyazaalkane; secondary amino compound; substituted spermine; tetramine	antineoplastic agent	0	0		low	0	0	0	0
fenamic acid	0	aminobenzoic acid; secondary amino compound	membrane transport modulator	0	0		low	0	0	0	0
nemonapride	0	benzamides; monochlorobenzenes; monomethoxybenzene; N-alkylpyrrolidine; secondary amino compound; secondary carboxamide; substituted aniline		0	0		low	0	0	0	0
nisoxetine	0	aromatic ether; secondary amino compound	adrenergic uptake inhibitor; antidepressant	0	0		low	0	0	0	0
oxamniquine	0	aromatic primary alcohol; C-nitro compound; quinolines; secondary amino compound		0	0		low	0	0	0	0
pd 153035	0	aromatic amine; aromatic ether; bromobenzenes; quinazolines; secondary amino compound	EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; epidermal growth factor receptor antagonist	0	0		low	0	0	0	0
pd 158780	0	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
practolol	0	acetamides; ethanolamines; propanolamine; secondary alcohol; secondary amino compound	anti-arrhythmia drug; beta-adrenergic antagonist	0	0		low	0	0	0	0
propafenone	0	aromatic ketone; secondary alcohol; secondary amino compound	anti-arrhythmia drug	0	0		low	0	0	0	0
salmeterol xinafoate	0	ether; phenols; primary alcohol; secondary alcohol; secondary amino compound		0	0		low	0	0	0	0
sotalol	0	ethanolamines; secondary alcohol; secondary amino compound; sulfonamide	anti-arrhythmia drug; beta-adrenergic antagonist; environmental contaminant; xenobiotic	0	0		low	0	0	0	0
tetrahydropapaverine	0	aromatic ether; benzylisoquinoline alkaloid; benzyltetrahydroisoquinoline; polyether; secondary amino compound		0	0		low	0	0	0	0
wb 4101	0	aromatic ether; benzodioxine; secondary amino compound	alpha-adrenergic antagonist	0	0		low	0	0	0	0
xylazine	0	1,3-thiazine; methylbenzene; secondary amino compound	alpha-adrenergic agonist; analgesic; emetic; muscle relaxant; sedative	0	0		low	0	0	0	0
phenylephrine	0	phenols; phenylethanolamines; secondary amino compound	alpha-adrenergic agonist; cardiotonic drug; mydriatic agent; nasal decongestant; protective agent; sympathomimetic agent; vasoconstrictor agent	0	0		low	0	0	0	0
n,n'-diphenyl-4-phenylenediamine	0	N-substituted diamine; secondary amino compound	antioxidant	0	0		low	0	0	0	0
methyl n-methylanthranilate	0	benzoate ester; methyl ester; secondary amino compound; substituted aniline	animal metabolite; fungal metabolite; plant metabolite	0	0		low	0	0	0	0
pseudoephedrine	0	phenylethanolamines; secondary alcohol; secondary amino compound	anti-asthmatic drug; bronchodilator agent; central nervous system drug; nasal decongestant; plant metabolite; sympathomimetic agent; vasoconstrictor agent; xenobiotic	0	0		low	0	0	0	0
dyrene	0	monochlorobenzenes; organochlorine pesticide; secondary amino compound; triazines	antifungal agrochemical	0	0		low	0	0	0	0
propylhexedrine	0	secondary amino compound		0	0		low	0	0	0	0
4-aminodiphenylamine	0	aromatic amine; secondary amino compound	allergen	0	0		low	0	0	0	0
cyclopentamine	0	secondary amino compound		0	0		low	0	0	0	0
benzonatate	0	benzoate ester; secondary amino compound; substituted aniline	anaesthetic; antitussive	0	0		low	0	0	0	0
diisopropanolamine	0	aminodiol; secondary alcohol; secondary amino compound	buffer; emulsifier; surfactant	0	0		low	0	0	0	0
meglumine	0	hexosamine; secondary amino compound		0	0		low	0	0	0	0
cytisine	0	alkaloid; bridged compound; lactam; organic heterotricyclic compound; secondary amino compound	nicotinic acetylcholine receptor agonist; phytotoxin; plant metabolite	0	0		low	0	0	0	0
octamylamine	0	secondary amino compound		0	0		low	0	0	0	0
noramidopyrine	0	pyrazoles; secondary amino compound	antipyretic; drug metabolite; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug; opioid analgesic; peripheral nervous system drug	0	0		low	0	0	0	0
diphenylamine	0	aromatic amine; bridged diphenyl fungicide; secondary amino compound	antifungal agrochemical; antioxidant; carotogenesis inhibitor; EC 1.3.99.29 [phytoene desaturase (zeta-carotene-forming)] inhibitor; ferroptosis inhibitor; radical scavenger	0	0		low	0	0	0	0
spectinomycin	0	cyclic acetal; cyclic hemiketal; cyclic ketone; pyranobenzodioxin; secondary alcohol; secondary amino compound	antibacterial drug; antimicrobial agent; bacterial metabolite	0	0		low	0	0	0	0
isometheptene	0	secondary amino compound		0	0		low	0	0	0	0
n-methylaspartate	0	amino dicarboxylic acid; D-alpha-amino acid; D-aspartic acid derivative; secondary amino compound	neurotransmitter agent	0	0		low	0	0	0	0
colterol	0	catechols; ethanolamines; secondary alcohol; secondary amino compound; triol	anti-asthmatic drug; beta-adrenergic agonist; bronchodilator agent	0	0		low	0	0	0	0
acridine half-mustard	0	aminoacridines; aromatic ether; organochlorine compound; secondary amino compound	mutagen	0	0		low	0	0	0	0
metipranolol	0	acetate ester; aromatic ether; propanolamine; secondary amino compound	anti-arrhythmia drug; antiglaucoma drug; antihypertensive agent; beta-adrenergic antagonist	0	0		low	0	0	0	0
du-21220	0	benzyl alcohols; polyphenol; secondary alcohol; secondary amino compound		0	0		low	0	0	0	0
amoscanate	0	C-nitro compound; isothiocyanate; secondary amino compound	schistosomicide drug	0	0		low	0	0	0	0
norflurazone	0	(trifluoromethyl)benzenes; organochlorine compound; pyridazinone; secondary amino compound	agrochemical; carotenoid biosynthesis inhibitor; herbicide	0	0		low	0	0	0	0
amineptin	0	amino acid; carbocyclic fatty acid; carbotricyclic compound; secondary amino compound	antidepressant; dopamine uptake inhibitor	0	0		low	0	0	0	0
bitolterol	0	carboxylic ester; diester; ethanolamines; secondary alcohol; secondary amino compound	anti-asthmatic drug; beta-adrenergic agonist; bronchodilator agent; prodrug	0	0		low	0	0	0	0
pendimethalin	0	C-nitro compound; secondary amino compound; substituted aniline	agrochemical; environmental contaminant; herbicide	0	0		low	0	0	0	0
bupirimate	0	aminopyrimidine; pyrimidine fungicide; secondary amino compound; sulfamate ester	androgen antagonist; antifungal agrochemical	0	0		low	0	0	0	0
torsemide	0	aminopyridine; N-sulfonylurea; secondary amino compound	antihypertensive agent; loop diuretic	0	0		low	0	0	0	0
bopindolol	0	aromatic ether; benzoate ester; methylindole; secondary amino compound		0	0		low	0	0	0	0
atomoxetine	0	aromatic ether; secondary amino compound; toluenes	adrenergic uptake inhibitor; antidepressant; environmental contaminant; xenobiotic	0	0		low	0	0	0	0
ractopamine	0	benzyl alcohols; polyphenol; secondary alcohol; secondary amino compound		0	0		low	0	0	0	0
esmolol	0	aromatic ether; ethanolamines; methyl ester; secondary alcohol; secondary amino compound		0	0		low	0	0	0	0
temafloxacin	0	amino acid; monocarboxylic acid; N-arylpiperazine; organofluorine compound; quinolone antibiotic; quinolone; secondary amino compound; tertiary amino compound		0	0		low	0	0	0	0
plerixafor	0	azacycloalkane; azamacrocycle; benzenes; crown amine; secondary amino compound; tertiary amino compound	anti-HIV agent; antineoplastic agent; C-X-C chemokine receptor type 4 antagonist; immunological adjuvant	0	0		low	0	0	0	0
sertraline	0	dichlorobenzene; secondary amino compound; tetralins	antidepressant; serotonin uptake inhibitor	0	0		low	0	0	0	0
nebivolol	0	chromanes; diol; organofluorine compound; secondary alcohol; secondary amino compound		0	0		low	0	0	0	0
aceclofenac	0	amino acid; carboxylic ester; dichlorobenzene; monocarboxylic acid; secondary amino compound	EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug	0	0		low	0	0	0	0
tubulosine	0	beta-carbolines; isoquinoline alkaloid; isoquinolines; phenols; secondary amino compound; tertiary amino compound		0	0		low	0	0	0	0
2-(methylamino)isobutyric acid	0	alanine derivative; alpha-amino acid zwitterion; non-proteinogenic alpha-amino acid; secondary amino compound	human urinary metabolite	0	0		low	0	0	0	0
caldopentamine	0	polyazaalkane; primary amino compound; secondary amino compound	marine metabolite	0	0		low	0	0	0	0
mepanipyrim	0	acetylenic compound; aminopyrimidine; anilinopyrimidine fungicide; secondary amino compound	antifungal agrochemical; aryl hydrocarbon receptor agonist; hepatotoxic agent	0	0		low	0	0	0	0
cyprodinil	0	aminopyrimidine; anilinopyrimidine fungicide; cyclopropanes; secondary amino compound	antifungal agrochemical; aryl hydrocarbon receptor agonist; environmental contaminant; xenobiotic	0	0		low	0	0	0	0
pyrimethanil	0	aminopyrimidine; anilinopyrimidine fungicide; secondary amino compound	antifungal agrochemical; aryl hydrocarbon receptor agonist; environmental contaminant; xenobiotic	0	0		low	0	0	0	0
fluazinam	0	(trifluoromethyl)benzenes; aminopyridine; C-nitro compound; chloropyridine; monochlorobenzenes; secondary amino compound	allergen; antifungal agrochemical; apoptosis inducer; environmental contaminant; xenobiotic	0	0		low	0	0	0	0
2-(3,4-dimethoxyphenyl)-5-amino-2-isopropylvaleronitrile	0	dimethoxybenzene; nitrile; secondary amino compound	drug metabolite; marine xenobiotic metabolite	0	0		low	0	0	0	0
phenylisopropyladenosine	0	aromatic amine; benzenes; hydrocarbyladenosine; purine nucleoside; secondary amino compound	adenosine A1 receptor agonist; neuroprotective agent	0	0		low	0	0	0	0
p-methoxy-n-methylphenethylamine	0	aromatic ether; secondary amino compound	metabolite	0	0		low	0	0	0	0
norverapamil	0	aromatic ether; nitrile; polyether; secondary amino compound		0	0		low	0	0	0	0
3,4-methylenedioxyethamphetamine	0	benzodioxoles; secondary amino compound		0	0		low	0	0	0	0
beta-n-methylamino-l-alanine	0	diamino acid; L-alanine derivative; non-proteinogenic L-alpha-amino acid; secondary amino compound	bacterial metabolite; neurotoxin	0	0		low	0	0	0	0
nopaline	0	amino acid opine; D-glutamic acid derivative; guanidines; L-arginine derivative; secondary amino compound; tricarboxylic acid		0	0		low	0	0	0	0
octopine	0	amino acid opine; amino dicarboxylic acid; D-alpha-amino acid zwitterion; D-arginine derivative; guanidines; secondary amino compound	animal metabolite; xenobiotic metabolite	0	0		low	0	0	0	0
tafenoquine	0	(trifluoromethyl)benzenes; aminoquinoline; aromatic ether; primary amino compound; secondary amino compound		0	0		low	0	0	0	0
4'-hydroxydiclofenac	0	dichlorobenzene; monocarboxylic acid; phenols; secondary amino compound	allergen; drug metabolite	0	0		low	0	0	0	0
ym 12617	0	aromatic ether; secondary amino compound; sulfonamide		0	0		low	0	0	0	0
mannopine	0	amino acid opine; dicarboxylic acid monoamide; hexitol derivative; L-glutamine derivative; non-proteinogenic L-alpha-amino acid; secondary amino compound	plant metabolite	0	0		low	0	0	0	0
ezogabine	0	carbamate ester; organofluorine compound; secondary amino compound; substituted aniline	anticonvulsant; potassium channel modulator	0	0		low	0	0	0	0
aj 76	0	secondary amino compound; tetralins	dopaminergic antagonist	0	0		low	0	0	0	0
gefitinib	1	aromatic ether; monochlorobenzenes; monofluorobenzenes; morpholines; quinazolines; secondary amino compound; tertiary amino compound	antineoplastic agent; epidermal growth factor receptor antagonist	2017	2017	7.0	low	0	0	1	0
nsc 224070	0	1,4-benzoquinones; aziridines; enamine; primary alcohol; secondary amino compound	alkylating agent; antineoplastic agent	0	0		low	0	0	0	0
als 8123	0	carboxylic acid; ethanolamines; secondary amino compound		0	0		low	0	0	0	0
7-nitrobenzoxadiazole-6-aminohexanoic acid	0	benzoxadiazole; C-nitro compound; epsilon-amino acid; secondary amino compound	fluorochrome	0	0		low	0	0	0	0
5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane	0	secondary amino compound		0	0		low	0	0	0	0
cox 189	0	amino acid; monocarboxylic acid; organochlorine compound; organofluorine compound; secondary amino compound	cyclooxygenase 2 inhibitor; non-steroidal anti-inflammatory drug	0	0		low	0	0	0	0
vatalanib	0	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
cinacalcet	0	(trifluoromethyl)benzenes; naphthalenes; secondary amino compound	calcimimetic; P450 inhibitor	0	0		low	0	0	0	0
guvacoline	0	alpha,beta-unsaturated carboxylic ester; beta-amino acid ester; enoate ester; methyl ester; pyridine alkaloid; secondary amino compound; tetrahydropyridine	muscarinic agonist; plant metabolite	0	0		low	0	0	0	0
actinodaphine	0	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
baeocystin	0	organic phosphate; secondary amino compound; tryptamine alkaloid	fungal metabolite; hallucinogen	0	0		low	0	0	0	0
erlotinib	0	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
dizocilpine	0	secondary amino compound; tetracyclic antidepressant	anaesthetic; anticonvulsant; neuroprotective agent; nicotinic antagonist; NMDA receptor antagonist	0	0		low	0	0	0	0
melagatran	0	azetidines; carboxamidine; dicarboxylic acid monoamide; non-proteinogenic alpha-amino acid; secondary amino compound	anticoagulant; EC 3.4.21.5 (thrombin) inhibitor; serine protease inhibitor	0	0		low	0	0	0	0
alpha-putrescinylthymine	0	N-substituted putrescine; pyrimidine nucleobase; pyrimidone; secondary amino compound; tertiary amino compound		0	0		low	0	0	0	0
2-(4-morpholinoanilino)-6-cyclohexylaminopurine	0	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
demecolcine	0	alkaloid; secondary amino compound	antineoplastic agent; microtubule-destabilising agent	0	0		low	0	0	0	0
nsc 23766	0	aminopyrimidine; aminoquinoline; primary amino compound; secondary amino compound; tertiary amino compound	antiviral agent; apoptosis inducer; EC 3.6.5.2 (small monomeric GTPase) inhibitor; muscarinic antagonist	0	0		low	0	0	0	0
norbelladine	0	catechols; phenethylamine alkaloid; polyphenol; secondary amino compound	plant metabolite	0	0		low	0	0	0	0
e 3040	0	benzothiazoles; organic hydroxy compound; pyridines; secondary amino compound	anti-inflammatory drug; EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor; uricosuric drug	0	0		low	0	0	0	0
E3040 glucuronide	0	benzothiazoles; beta-D-glucosiduronic acid; pyridines; secondary amino compound	xenobiotic metabolite	0	0		low	0	0	0	0
validamycin a	0	antibiotic fungicide; polyol; secondary amino compound; validamycins	antifungal agrochemical; EC 2.4.1.231 [alpha,alpha-trehalose phosphorylase (configuration-retaining)] inhibitor; EC 2.4.1.64 (alpha,alpha-trehalose phosphorylase) inhibitor; EC 3.2.1.28 (alpha,alpha-trehalase) inhibitor	0	0		low	0	0	0	0
ergonovine	0	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
1-[4-carboxy-2-(3-pentylamino)phenyl]-5,5-bis(hydroxymethyl)pyrrolidin-2-one	0	benzoic acids; primary alcohol; pyrrolidin-2-ones; secondary amino compound		0	0		low	0	0	0	0
tolfenamic acid	0	aminobenzoic acid; organochlorine compound; secondary amino compound	EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; EC 2.7.1.33 (pantothenate kinase) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug	0	0		low	0	0	0	0
N-benzylquinazolin-4-amine	0	benzenes; quinazolines; secondary amino compound		0	0		low	0	0	0	0
s 1033	0	(trifluoromethyl)benzenes; imidazoles; pyridines; pyrimidines; secondary amino compound; secondary carboxamide	anticoronaviral agent; antineoplastic agent; tyrosine kinase inhibitor	0	0		low	0	0	0	0
N-(3-fluorophenyl)-2-(pyridin-4-yl)quinazolin-4-amine	0	aromatic amine; monofluorobenzenes; pyridines; quinazolines; secondary amino compound; substituted aniline		0	0		low	0	0	0	0
loline	0	loline alkaloid; secondary amino compound		0	0		low	0	0	0	0
Src Inhibitor-1	0	aromatic ether; polyether; quinazolines; secondary amino compound	EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor	0	0		low	0	0	0	0
SMER 28	0	organobromine compound; quinazolines; secondary amino compound	autophagy inducer	0	0		low	0	0	0	0
amn082	0	benzenes; diamine; diarylmethane; secondary amino compound	metabotropic glutamate receptor agonist; neuroprotective agent	0	0		low	0	0	0	0
N-{3-[(2-phenylquinazolin-4-yl)amino]phenyl}acetamide	0	acetamide; aromatic amine; quinazolines; secondary amino compound; substituted aniline		0	0		low	0	0	0	0
spiraprilat	0	azaspiro compound; dicarboxylic acid; dipeptide; dithioketal; pyrrolidinecarboxylic acid; secondary amino compound; tertiary carboxamide	antihypertensive agent; drug metabolite; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor	0	0		low	0	0	0	0
5-hydroxydiclofenac	0	dichlorobenzene; monocarboxylic acid; phenols; secondary amino compound	allergen; drug metabolite	0	0		low	0	0	0	0
dasatinib	4	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	2006	2022	8.2	low	0	1	2	1
noribogaine	0	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
6,8-difluoro-4-(pyridin-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline	0	organic heterotricyclic compound; organofluorine compound; pyridines; secondary amino compound		0	0		low	0	0	0	0
n,o-didesmethylvenlafaxine	0	cyclohexanols; phenols; secondary amino compound	drug metabolite; marine xenobiotic metabolite	0	0		low	0	0	0	0
n-desmethylvenlafaxine	0	cyclohexanols; monomethoxybenzene; secondary amino compound	drug metabolite; marine xenobiotic metabolite	0	0		low	0	0	0	0
sb 415286	0	C-nitro compound; maleimides; monochlorobenzenes; phenols; secondary amino compound; substituted aniline	antioxidant; apoptosis inducer; EC 2.7.11.26 (tau-protein kinase) inhibitor; neuroprotective agent	0	0		low	0	0	0	0
N-(3-{[2-(2-fluorophenyl)quinazolin-4-yl]amino}phenyl)acetamide	0	acetamide; aromatic amine; monofluorobenzenes; quinazolines; secondary amino compound; substituted aniline		0	0		low	0	0	0	0
N-(1-benzylpiperidin-4-yl)-2-(pyridin-3-yl)quinazolin-4-amine	0	aromatic amine; piperidines; pyridines; quinazolines; secondary amino compound; tertiary amino compound		0	0		low	0	0	0	0
chanoclavine	0	benzoindole; ergot alkaloid; organic heterotricyclic compound; primary alcohol; secondary amino compound		0	0		low	0	0	0	0
pibutidine	0	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
purmorphamine	0	aromatic ether; morpholines; purines; secondary amino compound	osteogenesis regulator; SMO receptor agonist	0	0		low	0	0	0	0
17-(dimethylaminoethylamino)-17-demethoxygeldanamycin	0	1,4-benzoquinones; ansamycin; carbamate ester; secondary amino compound; tertiary amino compound	Hsp90 inhibitor	0	0		low	0	0	0	0
spirapril	0	azaspiro compound; dicarboxylic acid monoester; dipeptide; dithioketal; ethyl ester; pyrrolidinecarboxylic acid; secondary amino compound; tertiary carboxamide	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; prodrug	0	0		low	0	0	0	0
palbociclib	0	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
trandolaprilat	0	dicarboxylic acid; dipeptide; organic heterobicyclic compound; secondary amino compound; tertiary carboxamide	antihypertensive agent; drug metabolite; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; human xenobiotic metabolite	0	0		low	0	0	0	0
amocarzine	0	C-nitro compound; N-methylpiperazine; secondary amino compound; thioureas	antinematodal drug	0	0		low	0	0	0	0
imidapril	0	dicarboxylic acid monoester; dipeptide; ethyl ester; imidazolidines; N-acylurea; secondary amino compound	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; prodrug	0	0		low	0	0	0	0
imidaprilat	0	dicarboxylic acid; dipeptide; imidazolidines; N-acylurea; secondary amino compound	antihypertensive agent; drug metabolite; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor	0	0		low	0	0	0	0
ximelagatran	0	amidoxime; azetidines; carboxamide; ethyl ester; hydroxylamines; secondary amino compound; secondary carboxamide; tertiary carboxamide	anticoagulant; EC 3.4.21.5 (thrombin) inhibitor; prodrug; serine protease inhibitor	0	0		low	0	0	0	0
ici 118551	0	aromatic ether; indanes; secondary alcohol; secondary amino compound	beta-adrenergic antagonist	0	0		low	0	0	0	0
trandolapril	0	dicarboxylic acid monoester; dipeptide; ethyl ester; organic heterobicyclic compound; secondary amino compound; tertiary carboxamide	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; prodrug	0	0		low	0	0	0	0
GSK3-XIII	0	aromatic amine; pyrazoles; quinazolines; secondary amino compound	EC 2.7.11.26 (tau-protein kinase) inhibitor	0	0		low	0	0	0	0
robenacoxib	0	aromatic amino acid; monocarboxylic acid; organofluorine compound; phenylacetic acids; secondary amino compound	cyclooxygenase 2 inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug	0	0		low	0	0	0	0
tanespimycin	0	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
indacaterol	0	indanes; monohydroxyquinoline; quinolone; secondary alcohol; secondary amino compound	beta-adrenergic agonist; bronchodilator agent	0	0		low	0	0	0	0
bis(7)-tacrine	0	secondary amino compound	apoptosis inhibitor; EC 1.14.13.39 (nitric oxide synthase) inhibitor; EC 3.1.1.7 (acetylcholinesterase) inhibitor; neuroprotective agent	0	0		low	0	0	0	0
r 115866	0	aromatic amine; benzothiazoles; secondary amino compound; triazoles		0	0		low	0	0	0	0
pd 0325901	0	difluorobenzene; hydroxamic acid ester; monofluorobenzenes; organoiodine compound; propane-1,2-diols; secondary amino compound	antineoplastic agent; EC 2.7.12.2 (mitogen-activated protein kinase kinase) inhibitor	0	0		low	0	0	0	0
dysiherbaine	0	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
cangrelor	0	adenosine 5'-phosphate; aryl sulfide; nucleoside triphosphate analogue; organochlorine compound; organofluorine compound; secondary amino compound	P2Y12 receptor antagonist; platelet aggregation inhibitor	0	0		low	0	0	0	0
mocetinostat	0	aminopyrimidine; benzamides; pyridines; secondary amino compound; secondary carboxamide; substituted aniline	antineoplastic agent; apoptosis inducer; autophagy inducer; cardioprotective agent; EC 3.5.1.98 (histone deacetylase) inhibitor; hepatotoxic agent	0	0		low	0	0	0	0
ticagrelor	0	aryl sulfide; hydroxyether; organofluorine compound; secondary amino compound; triazolopyrimidines	P2Y12 receptor antagonist; platelet aggregation inhibitor	0	0		low	0	0	0	0
solabegron	0	carboxybiphenyl; monochlorobenzenes; secondary alcohol; secondary amino compound; substituted aniline	beta-adrenergic agonist	0	0		low	0	0	0	0
zm 447439	0	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
rucaparib	0	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
chir 99021	0	aminopyridine; aminopyrimidine; cyanopyridine; diamine; dichlorobenzene; imidazoles; secondary amino compound	EC 2.7.11.26 (tau-protein kinase) inhibitor	0	0		low	0	0	0	0
sch 51344	0	aromatic amine; aromatic ether; primary alcohol; pyrazoloquinoline; secondary amino compound	antineoplastic agent	0	0		low	0	0	0	0
azd 6244	0	benzimidazoles; bromobenzenes; hydroxamic acid ester; monochlorobenzenes; organofluorine compound; secondary amino compound	anticoronaviral agent; antineoplastic agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor	0	0		low	0	0	0	0
vilanterol	0	benzyl alcohols; dichlorobenzene; ether; phenols; secondary amino compound	beta-adrenergic agonist; bronchodilator agent	0	0		low	0	0	0	0
binimetinib	0	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
3-epi-fagomine	0	amino monosaccharide; hydroxypiperidine; primary alcohol; secondary alcohol; secondary amino compound; triol	EC 3.2.1.10 (oligo-1,6-glucosidase) inhibitor; EC 3.2.1.23 (beta-galactosidase) inhibitor; plant metabolite	0	0		low	0	0	0	0
saracatinib	0	aromatic ether; benzodioxoles; diether; N-methylpiperazine; organochlorine compound; oxanes; quinazolines; secondary amino compound	anticoronaviral agent; antineoplastic agent; apoptosis inducer; autophagy inducer; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor; radiosensitizing agent	0	0		low	0	0	0	0
ethaboxam	0	1,3-thiazoles; aromatic amide; aromatic amine; nitrile; secondary amino compound; thiophenes		0	0		low	0	0	0	0
abt-737	0	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
validoxylamine a	0	amino cyclitol; secondary amino compound	animal metabolite; antibiotic insecticide; bacterial metabolite; EC 3.2.1.28 (alpha,alpha-trehalase) inhibitor	0	0		low	0	0	0	0
ceratamine a	0	alkaloid; aromatic ether; cyclic ketone; organic heterobicyclic compound; organobromine compound; secondary amino compound; tertiary amine	antimitotic; metabolite	0	0		low	0	0	0	0
azd 8931	0	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
azd 1152	0	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
bay94 9172	0	(18)F radiopharmaceutical; aromatic ether; polyether; secondary amino compound; stilbenoid; substituted aniline	radioactive imaging agent	0	0		low	0	0	0	0
olodaterol	0	aromatic ether; benzoxazine; phenols; secondary alcohol; secondary amino compound	beta-adrenergic agonist; bronchodilator agent	0	0		low	0	0	0	0
pf 00299804	0	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
finafloxacin	0	cyclopropanes; monocarboxylic acid; nitrile; organofluorine compound; quinolone; secondary amino compound; tertiary amino compound	antibacterial drug; antimicrobial agent	0	0		low	0	0	0	0
idelalisib	0	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
sarpagine	0	indole alkaloid; phenols; primary alcohol; secondary amino compound; tertiary amino compound		0	0		low	0	0	0	0
vizamyl	0	(18)F radiopharmaceutical; aromatic amine; benzothiazoles; secondary amino compound	radioactive imaging agent	0	0		low	0	0	0	0
azd 1152-hqpa	0	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
pamapimod	0	aromatic amine; aromatic ether; difluorobenzene; diol; primary alcohol; pyridopyrimidine; secondary amino compound	antirheumatic drug; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor	0	0		low	0	0	0	0
gdc-0973	0	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
pevonedistat	0	cyclopentanols; indanes; pyrrolopyrimidine; secondary amino compound; sulfamidate	antineoplastic agent; apoptosis inducer	0	0		low	0	0	0	0
tg101209	0	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
WAY-316606	0	(trifluoromethyl)benzenes; piperidines; secondary amino compound; sulfonamide; sulfone	secreted frizzled-related protein 1 inhibitor	0	0		low	0	0	0	0
zm323881	0	aromatic ether; benzyl ether; fluorophenol; halophenol; monofluorobenzenes; organic cation; quinazolines; secondary amino compound; substituted aniline	vascular endothelial growth factor receptor antagonist	0	0		low	0	0	0	0
navitoclax	0	aryl sulfide; monochlorobenzenes; morpholines; N-sulfonylcarboxamide; organofluorine compound; piperazines; secondary amino compound; sulfone; tertiary amino compound	antineoplastic agent; apoptosis inducer; B-cell lymphoma 2 inhibitor	0	0		low	0	0	0	0
n-(cyanomethyl)-4-(2-((4-(4-morpholinyl)phenyl)amino)-4-pyrimidinyl)benzamide	0	aminopyrimidine; benzamides; morpholines; nitrile; secondary amino compound; tertiary amino compound	anti-anaemic agent; antineoplastic agent; apoptosis inducer; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor	0	0		low	0	0	0	0
poziotinib	0	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
asp3026	0	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
entrectinib	0	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
pexidartinib	0	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
(R)-DRF053	0	2,6-diaminopurines; phenylpyridine; primary alcohol; secondary amino compound	EC 2.7.11.22 (cyclin-dependent kinase) inhibitor	0	0		low	0	0	0	0
GDC-0623	0	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
cblc137	0	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
mephedrone	0	amphetamines; aromatic ketone; secondary amino compound	environmental contaminant; xenobiotic	0	0		low	0	0	0	0
ml228 probe	0	1,2,4-triazines; biphenyls; pyridines; secondary amino compound	hypoxia-inducible factor pathway activator	0	0		low	0	0	0	0
lrrk2-in1	0	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
gilteritinib	0	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
ML240	0	aromatic amine; aromatic ether; benzimidazoles; primary amino compound; quinazolines; secondary amino compound	antineoplastic agent	0	0		low	0	0	0	0
chir 98014	0	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
2-methoxy-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-quinazolinyl]prop-2-enyl]acetamide	0	aromatic ether; methylpyridines; olefinic compound; quinazolines; secondary amino compound; secondary carboxamide; toluenes		0	0		low	0	0	0	0
AZD3463	0	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
ceritinib	0	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
HG-10-102-01	0	aminopyrimidine; aromatic ether; monocarboxylic acid amide; morpholines; organochlorine compound; secondary amino compound	EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor	0	0		low	0	0	0	0
gsk2879552	0	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
ML355	0	benzothiazoles; monomethoxybenzene; phenols; secondary amino compound; substituted aniline; sulfonamide	EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor; platelet aggregation inhibitor	0	0		low	0	0	0	0
osimertinib	0	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
ly3009120	0	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
as 1842856	0	organofluorine compound; primary amino compound; quinolinemonocarboxylic acid; quinolone; secondary amino compound; tertiary amino compound	anti-obesity agent; antineoplastic agent; apoptosis inducer; autophagy inhibitor; forkhead box protein O1 inhibitor; hypoglycemic agent	0	0		low	0	0	0	0
ldc4297	0	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
hg-9-91-01	0	aminopyrimidine; dimethoxybenzene; N-alkylpiperazine; N-arylpiperazine; phenylureas; secondary amino compound	antineoplastic agent; salt-inducible kinase 2 inhibitor	0	0		low	0	0	0	0
praliciguat	0	aminopyrimidine; isoxazoles; monofluorobenzenes; organofluorine compound; pyrazoles; secondary amino compound; tertiary alcohol	anti-inflammatory agent; antihypertensive agent; soluble guanylate cyclase activator; vasodilator agent	0	0		low	0	0	0	0
chrysopine	0	amino acid opine; carboxamide; delta-lactone; secondary amino compound; spiroketal; triol	plant metabolite	0	0		low	0	0	0	0
enasidenib	0	1,3,5-triazines; aminopyridine; aromatic amine; organofluorine compound; secondary amino compound; tertiary alcohol	antineoplastic agent; EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor	0	0		low	0	0	0	0
BDA-366	0	anthraquinone; epoxide; secondary alcohol; secondary amino compound; tertiary amino compound	antineoplastic agent; apoptosis inducer	0	0		low	0	0	0	0
THZ531	0	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
indolmycin	0	1,3-oxazoles; indoles; secondary amino compound	antibacterial agent; antimicrobial agent; bacterial metabolite; EC 6.1.1.2 (tryptophan--tRNA ligase) inhibitor	0	0		low	0	0	0	0
ethirimol	0	aminopyrimidine; pyrimidine fungicide; pyrimidone; secondary amino compound	antifungal agrochemical	0	0		low	0	0	0	0
liproxstatin-1	0	azaspiro compound; monochlorobenzenes; organic heterotricyclic compound; secondary amino compound	antioxidant; cardioprotective agent; ferroptosis inhibitor; radical scavenger	0	0		low	0	0	0	0
skatole	0	methylindole	human metabolite; mammalian metabolite	0	0		low	0	0	0	0
2-methylindole	0	methylindole		0	0		low	0	0	0	0
l 655240	0	methylindole		0	0		low	0	0	0	0
3-methyloxindole	0	methylindole; oxindoles		0	0		low	0	0	0	0
3-hydroxy-3-methyloxindole	0	hydroxyindoles; methylindole; oxindoles		0	0		low	0	0	0	0
4,7-dimethoxy-2,3-dimethyl-1H-indole	0	methylindole		0	0		low	0	0	0	0
2-(1H-benzimidazol-2-ylthio)-1-(2,3-dimethyl-1-indolyl)ethanone	0	methylindole		0	0		low	0	0	0	0
3-(2,3-dimethyl-1H-indol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione	0	methylindole		0	0		low	0	0	0	0
3-(2,3-dimethyl-1H-indol-5-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione	0	methylindole		0	0		low	0	0	0	0
[1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(2-phenoxyethyl)-4-piperidinyl]methanol	0	methylindole		0	0		low	0	0	0	0

Substance	Studies	Classes	Roles	First Year	Last Year	Average Age	Relationship Strength	Trials	2000's	2010's	post-2020
niacinamide	2	pyridine alkaloid; pyridinecarboxamide; vitamin B3	anti-inflammatory agent; antioxidant; cofactor; EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor; EC 3.5.1.98 (histone deacetylase) inhibitor; Escherichia coli metabolite; geroprotector; human urinary metabolite; metabolite; mouse metabolite; neuroprotective agent; Saccharomyces cerevisiae metabolite; Sir2 inhibitor	2012	2012	12.0	low	0	0	2	0
caffeic acid	0	catechols; hydroxycinnamic acid	antioxidant; EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor; EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor; EC 2.5.1.18 (glutathione transferase) inhibitor; EC 3.5.1.98 (histone deacetylase) inhibitor; plant metabolite	0	0		low	0	0	0	0
carbamazepine	0	dibenzoazepine; ureas	analgesic; anticonvulsant; antimanic drug; drug allergen; EC 3.5.1.98 (histone deacetylase) inhibitor; environmental contaminant; glutamate transporter activator; mitogen; non-narcotic analgesic; sodium channel blocker; xenobiotic	0	0		low	0	0	0	0
ci 994	0	acetamides; benzamides; substituted aniline	antineoplastic agent; EC 3.5.1.98 (histone deacetylase) inhibitor	0	0		low	0	0	0	0
valproic acid	7	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	2009	2019	9.6	low	0	1	6	0
4-(dimethylamino)-n-(7-(hydroxyamino)-7-oxoheptyl)benzamide	0	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
entinostat	0	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
4-phenylbutyric acid	0	monocarboxylic acid	antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor; prodrug	0	0		low	0	0	0	0
4-phenylbutyric acid, sodium salt	0	organic sodium salt	EC 3.5.1.98 (histone deacetylase) inhibitor; geroprotector; neuroprotective agent; orphan drug; prodrug	0	0		low	0	0	0	0
vorinostat	59	dicarboxylic acid diamide; hydroxamic acid	antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor	2007	2021	9.8	low	2	9	49	1
sulforaphane	0	isothiocyanate; sulfoxide	antineoplastic agent; antioxidant; EC 3.5.1.98 (histone deacetylase) inhibitor; plant metabolite	0	0		low	0	0	0	0
tributyrin	0	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
hc toxin	0	homodetic cyclic peptide; tetrapeptide	antineoplastic agent; EC 3.5.1.98 (histone deacetylase) inhibitor; metabolite; phytotoxin	0	0		low	0	0	0	0
trapoxin a	0	epoxide; homodetic cyclic peptide; ketone	antineoplastic agent; EC 3.5.1.98 (histone deacetylase) inhibitor; fungal metabolite	0	0		low	0	0	0	0
methylselenic acid	0	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
trichostatin a	0	antibiotic antifungal agent; hydroxamic acid; trichostatin	bacterial metabolite; EC 3.5.1.98 (histone deacetylase) inhibitor; geroprotector	0	0		low	0	0	0	0
CHIC-35	0	aromatic compound; organic heterotricyclic compound; organochlorine compound; primary carboxamide	EC 3.5.1.98 (histone deacetylase) inhibitor	0	0		low	0	0	0	0
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	2010	2010	14.0	low	0	1	0	0
sirtinol	0	aldimine; benzamides; naphthols	anti-inflammatory agent; EC 3.5.1.98 (histone deacetylase) inhibitor; Sir2 inhibitor	0	0		low	0	0	0	0
sodium butyrate	0	organic sodium salt	EC 3.5.1.98 (histone deacetylase) inhibitor; geroprotector	0	0		low	0	0	0	0
romidepsin	0	cyclodepsipeptide; heterocyclic antibiotic; organic disulfide	antineoplastic agent; EC 3.5.1.98 (histone deacetylase) inhibitor	0	0		low	0	0	0	0
3',4'-dihydroxyaurone	0	catechols; hydroxyaurone	EC 3.5.1.98 (histone deacetylase) inhibitor	0	0		low	0	0	0	0
belinostat	0	hydroxamic acid; olefinic compound; sulfonamide	antineoplastic agent; EC 3.5.1.98 (histone deacetylase) inhibitor	0	0		low	0	0	0	0
bml 210	0	dicarboxylic acid diamide	antineoplastic agent; EC 3.5.1.98 (histone deacetylase) inhibitor	0	0		low	0	0	0	0
mocetinostat	0	aminopyrimidine; benzamides; pyridines; secondary amino compound; secondary carboxamide; substituted aniline	antineoplastic agent; apoptosis inducer; autophagy inducer; cardioprotective agent; EC 3.5.1.98 (histone deacetylase) inhibitor; hepatotoxic agent	0	0		low	0	0	0	0
bl1521	0	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
depudecin	0	polyketide	EC 3.5.1.98 (histone deacetylase) inhibitor; fungal metabolite	0	0		low	0	0	0	0
spiruchostatin b	0	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
tubastatin a	0	hydroxamic acid; pyridoindole; tertiary amino compound	EC 3.5.1.98 (histone deacetylase) inhibitor	0	0		low	0	0	0	0
pracinostat	0	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
protocatechuic acid	0	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
aminolevulinic acid	0	4-oxo monocarboxylic acid; amino acid zwitterion; delta-amino acid	antineoplastic agent; dermatologic drug; Escherichia coli metabolite; human metabolite; mouse metabolite; photosensitizing agent; plant metabolite; prodrug; Saccharomyces cerevisiae metabolite	0	0		low	0	0	0	0
gallic acid	1	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	2018	2018	6.0	low	0	0	1	0
perillic acid	0	alpha,beta-unsaturated monocarboxylic acid; cyclohexenecarboxylic acid	antineoplastic agent; human metabolite; mouse metabolite	0	0		low	0	0	0	0
pk 11195	0	aromatic amide; isoquinolines; monocarboxylic acid amide; monochlorobenzenes	antineoplastic agent	0	0		low	0	0	0	0
pd 173074	0	aromatic amine; biaryl; dimethoxybenzene; pyridopyrimidine; tertiary amino compound; ureas	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; fibroblast growth factor receptor antagonist	0	0		low	0	0	0	0
aminopropionitrile	1	aminopropionitrile	antineoplastic agent; antirheumatic drug; collagen cross-linking inhibitor; plant metabolite	2021	2021	3.0	low	0	0	0	1
5-(n,n-hexamethylene)amiloride	0	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
7,8-dihydroxyflavone	0	dihydroxyflavone	antidepressant; antineoplastic agent; antioxidant; plant metabolite; tropomyosin-related kinase B receptor agonist	0	0		low	0	0	0	0
ro 48-8071	0	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
rtki cpd	0	aromatic ether; monochlorobenzenes; quinazolines	antineoplastic agent; antiviral agent; epidermal growth factor receptor antagonist; geroprotector	0	0		low	0	0	0	0
alfuzosin	0	monocarboxylic acid amide; quinazolines; tetrahydrofuranol	alpha-adrenergic antagonist; antihypertensive agent; antineoplastic agent	0	0		low	0	0	0	0
am 251	0	amidopiperidine; carbohydrazide; dichlorobenzene; organoiodine compound; pyrazoles	antidepressant; antineoplastic agent; apoptosis inducer; CB1 receptor antagonist	0	0		low	0	0	0	0
am 580	0	amidobenzoic acid; tetralins	antineoplastic agent; retinoic acid receptor alpha/beta agonist	0	0		low	0	0	0	0
aminoglutethimide	0	dicarboximide; piperidones; substituted aniline	adrenergic agent; anticonvulsant; antineoplastic agent; EC 1.14.14.14 (aromatase) inhibitor	0	0		low	0	0	0	0
amsacrine	0	acridines; aromatic ether; sulfonamide	antineoplastic agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor	0	0		low	0	0	0	0
anastrozole	0	nitrile; triazoles	antineoplastic agent; EC 1.14.14.14 (aromatase) inhibitor	0	0		low	0	0	0	0
azathioprine	0	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
azelaic acid	0	alpha,omega-dicarboxylic acid; dicarboxylic fatty acid	antibacterial agent; antineoplastic agent; dermatologic drug; plant metabolite	0	0		low	0	0	0	0
berberine	0	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
buformin	0	biguanides	antineoplastic agent; antiviral agent; geroprotector; hypoglycemic agent; radiosensitizing agent	0	0		low	0	0	0	0
busulfan	2	methanesulfonate ester	alkylating agent; antineoplastic agent; carcinogenic agent; insect sterilant; teratogenic agent	2016	2020	6.0	low	0	0	2	0
camostat	0	benzoate ester; carboxylic ester; diester; guanidines; tertiary carboxamide	anti-inflammatory agent; anticoronaviral agent; antifibrinolytic drug; antihypertensive agent; antineoplastic agent; antiviral agent; serine protease inhibitor	0	0		low	0	0	0	0
carmustine	0	N-nitrosoureas; organochlorine compound	alkylating agent; antineoplastic agent	0	0		low	0	0	0	0
cgs 15943	0	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
chelerythrine	0	benzophenanthridine alkaloid; organic cation	antibacterial agent; antineoplastic agent; EC 2.7.11.13 (protein kinase C) inhibitor	0	0		low	0	0	0	0
chlorambucil	0	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
ciglitazone	0	aromatic ether; thiazolidinone	antineoplastic agent; insulin-sensitizing drug	0	0		low	0	0	0	0
cl 387785	0	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
clioquinol	0	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
clofibric acid	0	aromatic ether; monocarboxylic acid; monochlorobenzenes	anticholesteremic drug; antilipemic drug; antineoplastic agent; herbicide; marine xenobiotic metabolite; PPARalpha agonist	0	0		low	0	0	0	0
dacarbazine	0	imidazoles; monocarboxylic acid amide; triazene derivative	alkylating agent; antineoplastic agent; carcinogenic agent; prodrug	0	0		low	0	0	0	0
dequalinium	0	quinolinium ion	antifungal agent; antineoplastic agent; antiseptic drug; mitochondrial NADH:ubiquinone reductase inhibitor	0	0		low	0	0	0	0
3,3'-diindolylmethane	0	indoles	antineoplastic agent; P450 inhibitor	0	0		low	0	0	0	0
disulfiram	2	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	2014	2016	9.0	low	0	0	2	0
doxazosin	0	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
ebselen	0	benzoselenazole	anti-inflammatory drug; antibacterial agent; anticoronaviral agent; antifungal agent; antineoplastic agent; antioxidant; apoptosis inducer; EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor; EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor; EC 1.3.1.8 [acyl-CoA dehydrogenase (NADP(+))] inhibitor; EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor; EC 2.5.1.7 (UDP-N-acetylglucosamine 1-carboxyvinyltransferase) inhibitor; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; EC 3.1.3.25 (inositol-phosphate phosphatase) inhibitor; EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor; EC 3.5.4.1 (cytosine deaminase) inhibitor; EC 5.1.3.2 (UDP-glucose 4-epimerase) inhibitor; enzyme mimic; ferroptosis inhibitor; genotoxin; hepatoprotective agent; neuroprotective agent; radical scavenger	0	0		low	0	0	0	0
ellipticine	0	indole alkaloid; organic heterotetracyclic compound; organonitrogen heterocyclic compound; polycyclic heteroarene	antineoplastic agent; plant metabolite	0	0		low	0	0	0	0
embelin	0	dihydroxy-1,4-benzoquinones	antimicrobial agent; antineoplastic agent; hepatitis C protease inhibitor; plant metabolite	0	0		low	0	0	0	0
emodin	0	trihydroxyanthraquinone	antineoplastic agent; laxative; plant metabolite; tyrosine kinase inhibitor	0	0		low	0	0	0	0
etanidazole	0	C-nitro compound; imidazoles; monocarboxylic acid amide	alkylating agent; antineoplastic agent; prodrug; radiosensitizing agent	0	0		low	0	0	0	0
etidronate	0	1,1-bis(phosphonic acid)	antineoplastic agent; bone density conservation agent; chelator	0	0		low	0	0	0	0
fluorouracil	0	nucleobase analogue; organofluorine compound	antimetabolite; antineoplastic agent; environmental contaminant; immunosuppressive agent; radiosensitizing agent; xenobiotic	0	0		low	0	0	0	0
flutamide	0	(trifluoromethyl)benzenes; monocarboxylic acid amide	androgen antagonist; antineoplastic agent	0	0		low	0	0	0	0
miltefosine	0	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
beta-thujaplicin	0	cyclic ketone; enol; monoterpenoid	antibacterial agent; antifungal agent; antineoplastic agent; antiplasmodial drug; plant metabolite	0	0		low	0	0	0	0
hydroxyurea	0	one-carbon compound; ureas	antimetabolite; antimitotic; antineoplastic agent; DNA synthesis inhibitor; EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor; genotoxin; immunomodulator; radical scavenger; teratogenic agent	0	0		low	0	0	0	0
ifosfamide	2	ifosfamides	alkylating agent; antineoplastic agent; environmental contaminant; immunosuppressive agent; xenobiotic	2014	2018	8.0	low	2	0	2	0
indole-3-carbinol	0	indolyl alcohol	antineoplastic agent; plant metabolite	0	0		low	0	0	0	0
beta-lapachone	0	benzochromenone; orthoquinones	anti-inflammatory agent; antineoplastic agent; plant metabolite	0	0		low	0	0	0	0
leflunomide	0	(trifluoromethyl)benzenes; isoxazoles; monocarboxylic acid amide	antineoplastic agent; antiparasitic agent; EC 1.3.98.1 [dihydroorotate oxidase (fumarate)] inhibitor; EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor; hepatotoxic agent; immunosuppressive agent; non-steroidal anti-inflammatory drug; prodrug; pyrimidine synthesis inhibitor; tyrosine kinase inhibitor	0	0		low	0	0	0	0
letrozole	3	nitrile; triazoles	antineoplastic agent; EC 1.14.14.14 (aromatase) inhibitor	2010	2016	11.0	low	1	1	2	0
lomustine	0	N-nitrosoureas; organochlorine compound	alkylating agent; antineoplastic agent	0	0		low	0	0	0	0
6-anilino-5,8-quinolinedione	0	aminoquinoline; aromatic amine; p-quinones; quinolone	antineoplastic agent; EC 4.6.1.2 (guanylate cyclase) inhibitor	0	0		low	0	0	0	0
meclofenamic acid	0	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
vitamin k 3	0	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
methoxsalen	0	aromatic ether; psoralens	antineoplastic agent; cross-linking reagent; dermatologic drug; photosensitizing agent; plant metabolite	0	0		low	0	0	0	0
nocodazole	0	aromatic ketone; benzimidazoles; carbamate ester; thiophenes	antimitotic; antineoplastic agent; microtubule-destabilising agent; tubulin modulator	0	0		low	0	0	0	0
midazolam	1	imidazobenzodiazepine; monofluorobenzenes; organochlorine compound	anticonvulsant; antineoplastic agent; anxiolytic drug; apoptosis inducer; central nervous system depressant; GABAA receptor agonist; general anaesthetic; muscle relaxant; sedative	2017	2017	7.0	low	0	0	1	0
mitoxantrone	0	dihydroxyanthraquinone	analgesic; antineoplastic agent	0	0		low	0	0	0	0
n(1), n(12)-diethylspermine	0	polyazaalkane; secondary amino compound; substituted spermine; tetramine	antineoplastic agent	0	0		low	0	0	0	0
nilutamide	0	(trifluoromethyl)benzenes; C-nitro compound; imidazolidinone	androgen antagonist; antineoplastic agent	0	0		low	0	0	0	0
nortriptyline	0	organic tricyclic compound; secondary amine	adrenergic uptake inhibitor; analgesic; antidepressant; antineoplastic agent; apoptosis inducer; drug metabolite	0	0		low	0	0	0	0
n-(2-cyclohexyloxy-4-nitrophenyl)methanesulfonamide	0	aromatic ether; C-nitro compound; sulfonamide	antineoplastic agent; cyclooxygenase 2 inhibitor	0	0		low	0	0	0	0
oxyphenbutazone	0	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
pd 158780	0	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
oxophenylarsine	0	arsine oxides	antineoplastic agent; apoptosis inducer; EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor	0	0		low	0	0	0	0
phloretin	0	dihydrochalcones	antineoplastic agent; plant metabolite	0	0		low	0	0	0	0
pipobroman	0	N-acylpiperazine; organobromine compound; tertiary carboxamide	alkylating agent; antineoplastic agent	0	0		low	0	0	0	0
pj-34	0	phenanthridines; secondary carboxamide; tertiary amino compound	angiogenesis inhibitor; anti-inflammatory agent; antiatherosclerotic agent; antineoplastic agent; apoptosis inducer; cardioprotective agent; EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor; neuroprotective agent	0	0		low	0	0	0	0
procarbazine	0	benzamides; hydrazines	antineoplastic agent	0	0		low	0	0	0	0
salicylsalicylic acid	0	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
semustine	0	N-nitrosoureas; organochlorine compound	alkylating agent; antineoplastic agent; carcinogenic agent	0	0		low	0	0	0	0
imatinib	0	aromatic amine; benzamides; N-methylpiperazine; pyridines; pyrimidines	antineoplastic agent; apoptosis inducer; tyrosine kinase inhibitor	0	0		low	0	0	0	0
streptonigrin	0	pyridines; quinolone	antimicrobial agent; antineoplastic agent	0	0		low	0	0	0	0
SU6656	0	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
suramin	0	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
temozolomide	4	imidazotetrazine; monocarboxylic acid amide; triazene derivative	alkylating agent; antineoplastic agent; prodrug	2014	2021	5.2	low	1	0	3	1
terazosin	0	furans; piperazines; primary amino compound; quinazolines	alpha-adrenergic antagonist; antihypertensive agent; antineoplastic agent	0	0		low	0	0	0	0
2,2'-thiodiethanol	0	aliphatic sulfide; diol	antineoplastic agent; antioxidant; metabolite; solvent	0	0		low	0	0	0	0
tilorone	0	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
troglitazone	0	chromanes; thiazolidinone	anticoagulant; anticonvulsant; antineoplastic agent; antioxidant; EC 6.2.1.3 (long-chain-fatty-acid--CoA ligase) inhibitor; ferroptosis inhibitor; hypoglycemic agent; platelet aggregation inhibitor; vasodilator agent	0	0		low	0	0	0	0
3-(5'-hydroxymethyl-2'-furyl)-1-benzylindazole	0	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
mitomycin	0	mitomycin	alkylating agent; antineoplastic agent	0	0		low	0	0	0	0
prednisolone	0	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
floxuridine	0	nucleoside analogue; organofluorine compound; pyrimidine 2'-deoxyribonucleoside	antimetabolite; antineoplastic agent; antiviral drug; radiosensitizing agent	0	0		low	0	0	0	0
prednisone	4	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	2006	2023	9.2	low	2	1	2	1
estrone	0	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
azauridine	0	N-glycosyl-1,2,4-triazine	antimetabolite; antineoplastic agent; drug metabolite	0	0		low	0	0	0	0
mechlorethamine hydrochloride	0	hydrochloride	antineoplastic agent	0	0		low	0	0	0	0
allyl isothiocyanate	0	alkenyl isothiocyanate; isothiocyanate	antimicrobial agent; antineoplastic agent; apoptosis inducer; lachrymator; metabolite	0	0		low	0	0	0	0
vincristine	0	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
methyltestosterone	0	17beta-hydroxy steroid; 3-oxo-Delta(4) steroid; enone	anabolic agent; androgen; antineoplastic agent	0	0		low	0	0	0	0
dromostanolone	0	17beta-hydroxy steroid; 3-oxo-5alpha-steroid; anabolic androgenic steroid	anabolic agent; antineoplastic agent	0	0		low	0	0	0	0
bromodeoxyuridine	0	pyrimidine 2'-deoxyribonucleoside	antimetabolite; antineoplastic agent	0	0		low	0	0	0	0
ethyl methanesulfonate	0	methanesulfonate ester	alkylating agent; antineoplastic agent; carcinogenic agent; genotoxin; mutagen; teratogenic agent	0	0		low	0	0	0	0
triaziquone	0	1,4-benzoquinones; aziridines	alkylating agent; antineoplastic agent	0	0		low	0	0	0	0
tubercidin	0	antibiotic antifungal agent; N-glycosylpyrrolopyrimidine; ribonucleoside	antimetabolite; antineoplastic agent; bacterial metabolite	0	0		low	0	0	0	0
cytarabine	4	beta-D-arabinoside; monosaccharide derivative; pyrimidine nucleoside	antimetabolite; antineoplastic agent; antiviral agent; immunosuppressive agent	2013	2023	7.0	low	2	0	3	1
trifluridine	0	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
medroxyprogesterone acetate	0	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
fluoxymesterone	0	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
rotenone	0	organic heteropentacyclic compound; rotenones	antineoplastic agent; metabolite; mitochondrial NADH:ubiquinone reductase inhibitor; phytogenic insecticide; piscicide; toxin	0	0		low	0	0	0	0
acetopyrrothine	0	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
phenformin	0	biguanides	antineoplastic agent; geroprotector; hypoglycemic agent	0	0		low	0	0	0	0
dibenzoylmethane	0	aromatic ketone; beta-diketone	antimutagen; antineoplastic agent; metabolite	0	0		low	0	0	0	0
suramin sodium	0	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
pyrazolanthrone	0	anthrapyrazole; aromatic ketone; cyclic ketone	antineoplastic agent; c-Jun N-terminal kinase inhibitor; geroprotector	0	0		low	0	0	0	0
diazooxonorleucine	0	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
azacitidine	18	N-glycosyl-1,3,5-triazine; nucleoside analogue	antineoplastic agent	2008	2018	10.3	low	4	3	15	0
diazomethane	0	diazo compound	alkylating agent; antineoplastic agent; carcinogenic agent; poison	0	0		low	0	0	0	0
procarbazine hydrochloride	0	hydrochloride	antineoplastic agent	0	0		low	0	0	0	0
naphthazarin	0	hydroxy-1,4-naphthoquinone	acaricide; antibacterial agent; antineoplastic agent; apoptosis inducer; geroprotector; plant metabolite	0	0		low	0	0	0	0
liriodenine	0	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
lucanthone	0	thioxanthenes	adjuvant; antineoplastic agent; EC 5.99.1.2 (DNA topoisomerase) inhibitor; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; mutagen; photosensitizing agent; prodrug; schistosomicide drug	0	0		low	0	0	0	0
plumbagin	0	hydroxy-1,4-naphthoquinone; phenols	anticoagulant; antineoplastic agent; immunological adjuvant; metabolite	0	0		low	0	0	0	0
aloe emodin	0	aromatic primary alcohol; dihydroxyanthraquinone	antineoplastic agent; plant metabolite	0	0		low	0	0	0	0
emetine	0	isoquinoline alkaloid; pyridoisoquinoline	antiamoebic agent; anticoronaviral agent; antiinfective agent; antimalarial; antineoplastic agent; antiprotozoal drug; antiviral agent; autophagy inhibitor; emetic; expectorant; plant metabolite; protein synthesis inhibitor	0	0		low	0	0	0	0
thymoquinone	0	1,4-benzoquinones	adjuvant; anti-inflammatory agent; antidepressant; antineoplastic agent; antioxidant; cardioprotective agent; plant metabolite	0	0		low	0	0	0	0
podophyllotoxin	1	furonaphthodioxole; lignan; organic heterotetracyclic compound	antimitotic; antineoplastic agent; keratolytic drug; microtubule-destabilising agent; plant metabolite; tubulin modulator	2012	2012	12.0	low	0	0	1	0
physcione	0	dihydroxyanthraquinone	anti-inflammatory agent; antibacterial agent; antifungal agent; antineoplastic agent; apoptosis inducer; hepatoprotective agent; metabolite	0	0		low	0	0	0	0
dequalinium chloride	0	organic chloride salt	antifungal agent; antineoplastic agent; antiseptic drug; mitochondrial NADH:ubiquinone reductase inhibitor	0	0		low	0	0	0	0
4-methyl-1-(1-methylethyl)-3-cyclohexen-1-ol	0	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
formestane	0	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
chlorotrianisene	0	chloroalkene	antineoplastic agent; estrogen receptor modulator; xenoestrogen	0	0		low	0	0	0	0
megestrol acetate	0	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
toyocamycin	1	antibiotic antifungal agent; N-glycosylpyrrolopyrimidine; nitrile; ribonucleoside	antimetabolite; antineoplastic agent; apoptosis inducer; bacterial metabolite	2014	2014	10.0	low	0	0	1	0
2-hydroxyacetanilide	0	acetamides; phenols	anti-inflammatory agent; antineoplastic agent; antirheumatic drug; apoptosis inducer; platelet aggregation inhibitor; xenobiotic metabolite	0	0		low	0	0	0	0
methoxyacetic acid	0	ether; monocarboxylic acid	antineoplastic agent; apoptosis inducer; human xenobiotic metabolite; mutagen	0	0		low	0	0	0	0
hadacidin	0	aldehyde; monocarboxylic acid; N-hydroxy-alpha-amino-acid	antimicrobial agent; antineoplastic agent; Penicillium metabolite; teratogenic agent	0	0		low	0	0	0	0
2-fluoroadenine	0	organofluorine compound; purines	antineoplastic agent	0	0		low	0	0	0	0
tetramethylpyrazine	0	alkaloid; pyrazines	antineoplastic agent; apoptosis inhibitor; bacterial metabolite; neuroprotective agent; platelet aggregation inhibitor; vasodilator agent	0	0		low	0	0	0	0
guanazole	0	aromatic amine; triazoles	antineoplastic agent; DNA synthesis inhibitor; EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor	0	0		low	0	0	0	0
diallyl trisulfide	0	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
diallyl disulfide	0	organic disulfide	antifungal agent; antineoplastic agent; plant metabolite	0	0		low	0	0	0	0
phenethyl isothiocyanate	0	isothiocyanate	antineoplastic agent; EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor; metabolite	0	0		low	0	0	0	0
glaucine	0	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
acadesine	0	1-ribosylimidazolecarboxamide; aminoimidazole; nucleoside analogue	antineoplastic agent; platelet aggregation inhibitor	0	0		low	0	0	0	0
doxifluridine	0	organofluorine compound; pyrimidine 5'-deoxyribonucleoside	antimetabolite; antineoplastic agent; prodrug	0	0		low	0	0	0	0
megestrol	0	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
mitomycin a	0	ether; mitomycin	alkylating agent; antimicrobial agent; antineoplastic agent; toxin	0	0		low	0	0	0	0
cladribine	0	organochlorine compound; purine 2'-deoxyribonucleoside	antineoplastic agent; immunosuppressive agent	0	0		low	0	0	0	0
tabersonine	0	alkaloid ester; methyl ester; monoterpenoid indole alkaloid; organic heteropentacyclic compound	antineoplastic agent; metabolite	0	0		low	0	0	0	0
vidarabine	1	beta-D-arabinoside; purine nucleoside	antineoplastic agent; bacterial metabolite; nucleoside antibiotic	2012	2012	12.0	low	0	0	1	0
cyclophosphamide	0	hydrate	alkylating agent; antineoplastic agent; carcinogenic agent; immunosuppressive agent	0	0		low	0	0	0	0
helenalin	0	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
etidronate disodium	0	organic sodium salt	antineoplastic agent; bone density conservation agent; chelator	0	0		low	0	0	0	0
camptothecin	1	delta-lactone; pyranoindolizinoquinoline; quinoline alkaloid; tertiary alcohol	antineoplastic agent; EC 5.99.1.2 (DNA topoisomerase) inhibitor; genotoxin; plant metabolite	2017	2017	7.0	low	0	0	1	0
isopentenyladenosine	0	N-ribosyl-N(6)-isopentenyladenine; nucleoside analogue	antineoplastic agent; plant growth regulator; plant metabolite	0	0		low	0	0	0	0
nsc-145,668	0	hydrochloride	antimetabolite; antineoplastic agent	0	0		low	0	0	0	0
ancitabine	0	diol; organic heterotricyclic compound	antimetabolite; antineoplastic agent; prodrug	0	0		low	0	0	0	0
clodronic acid	0	1,1-bis(phosphonic acid); one-carbon compound; organochlorine compound	antineoplastic agent; bone density conservation agent	0	0		low	0	0	0	0
tetradecanoylphorbol acetate	2	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	2014	2019	7.5	low	0	0	2	0
streptozocin	0	N-acylglucosamine; N-nitrosoureas	antimicrobial agent; antineoplastic agent; DNA synthesis inhibitor; metabolite	0	0		low	0	0	0	0
daunorubicin	2	aminoglycoside antibiotic; anthracycline; p-quinones; tetracenequinones	antineoplastic agent; bacterial metabolite	2013	2017	9.0	low	1	0	2	0
fludarabine phosphate	0	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
2,6-diaminopurine	0	2,6-diaminopurines; primary amino compound	antineoplastic agent	0	0		low	0	0	0	0
silybin	0	aromatic ether; benzodioxine; flavonolignan; polyphenol; secondary alpha-hydroxy ketone	antineoplastic agent; antioxidant; hepatoprotective agent; plant metabolite	0	0		low	0	0	0	0
glucaric acid	0	glucaric acid	antineoplastic agent	0	0		low	0	0	0	0
paclitaxel	2	taxane diterpenoid; tetracyclic diterpenoid	antineoplastic agent; human metabolite; metabolite; microtubule-stabilising agent	2012	2017	9.5	low	1	0	2	0
etoposide	4	beta-D-glucoside; furonaphthodioxole; organic heterotetracyclic compound	antineoplastic agent; DNA synthesis inhibitor	2013	2018	9.5	low	3	0	4	0
promegestone	0	20-oxo steroid; 3-oxo-Delta(4) steroid	antineoplastic agent; progesterone receptor agonist; progestin	0	0		low	0	0	0	0
perfosfamide	0	nitrogen mustard; organochlorine compound; peroxol; phosphorodiamide	alkylating agent; antineoplastic agent; drug allergen; immunosuppressive agent; metabolite	0	0		low	0	0	0	0
nimustine	0	aminopyrimidine; N-nitrosoureas; organochlorine compound	alkylating agent; antineoplastic agent	0	0		low	0	0	0	0
lonidamine	0	dichlorobenzene; indazoles; monocarboxylic acid	antineoplastic agent; antispermatogenic agent; EC 2.7.1.1 (hexokinase) inhibitor; geroprotector	0	0		low	0	0	0	0
vindesine	0	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
epirubicin	2	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	2012	2016	10.0	low	1	0	2	0
diaziquone	0	1,4-benzoquinones; aziridines; carbamate ester; enamine	alkylating agent; antineoplastic agent	0	0		low	0	0	0	0
midazolam hydrochloride	0	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
oltipraz	0	1,2-dithiole; pyrazines	angiogenesis modulating agent; antimutagen; antineoplastic agent; antioxidant; EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor; neurotoxin; protective agent; schistosomicide drug	0	0		low	0	0	0	0
fazarabine	0	N-glycosyl-1,3,5-triazine; nucleoside analogue	antineoplastic agent	0	0		low	0	0	0	0
mitoxantrone hydrochloride	0	hydrochloride	antineoplastic agent	0	0		low	0	0	0	0
bisantrene	0	anthracenes; hydrazone; imidazolidines	antineoplastic agent	0	0		low	0	0	0	0
swainsonine	0	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
lovastatin	1	delta-lactone; fatty acid ester; hexahydronaphthalenes; polyketide; statin (naturally occurring)	anticholesteremic drug; antineoplastic agent; Aspergillus metabolite; prodrug	2017	2017	7.0	low	0	0	1	0
cabergoline	0	N-acylurea	antineoplastic agent; antiparkinson drug; dopamine agonist	0	0		low	0	0	0	0
nitrogenase stabilizing-protective protein, bacteria	0	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
bmy 25067	0	C-nitro compound; organic disulfide	antineoplastic agent	0	0		low	0	0	0	0
brequinar	0	biphenyls; monocarboxylic acid; monofluorobenzenes; quinolinemonocarboxylic acid	anticoronaviral agent; antimetabolite; antineoplastic agent; antiviral agent; EC 1.3.5.2 [dihydroorotate dehydrogenase (quinone)] inhibitor; immunosuppressive agent; pyrimidine synthesis inhibitor	0	0		low	0	0	0	0
imiquimod	0	imidazoquinoline	antineoplastic agent; interferon inducer	0	0		low	0	0	0	0
aromasil	0	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
cidofovir anhydrous	0	phosphonic acids; pyrimidone	anti-HIV agent; antineoplastic agent; antiviral drug; photosensitizing agent	0	0		low	0	0	0	0
topotecan	1	pyranoindolizinoquinoline	antineoplastic agent; EC 5.99.1.2 (DNA topoisomerase) inhibitor	2018	2018	6.0	low	0	0	1	0
gemcitabine hydrochloride	0	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
gemcitabine	8	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	2007	2020	11.6	low	2	2	6	0
irinotecan	1	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	2017	2017	7.0	low	0	0	1	0
capecitabine	0	carbamate ester; cytidines; organofluorine compound	antimetabolite; antineoplastic agent; prodrug	0	0		low	0	0	0	0
nelfinavir mesylate	0	methanesulfonate salt	antineoplastic agent; HIV protease inhibitor	0	0		low	0	0	0	0
nelfinavir	1	aryl sulfide; benzamides; organic heterobicyclic compound; phenols; secondary alcohol; tertiary amino compound	antineoplastic agent; HIV protease inhibitor	2018	2018	6.0	low	0	0	1	0
betulinic acid	0	hydroxy monocarboxylic acid; pentacyclic triterpenoid	anti-HIV agent; anti-inflammatory agent; antimalarial; antineoplastic agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; plant metabolite	0	0		low	0	0	0	0
baicalin	0	dihydroxyflavone; glucosiduronic acid; glycosyloxyflavone; monosaccharide derivative	antiatherosclerotic agent; antibacterial agent; anticoronaviral agent; antineoplastic agent; antioxidant; cardioprotective agent; EC 2.7.7.48 (RNA-directed RNA polymerase) inhibitor; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; ferroptosis inhibitor; neuroprotective agent; non-steroidal anti-inflammatory drug; plant metabolite; prodrug	0	0		low	0	0	0	0
ro 5-3335	0	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
plerixafor	0	azacycloalkane; azamacrocycle; benzenes; crown amine; secondary amino compound; tertiary amino compound	anti-HIV agent; antineoplastic agent; C-X-C chemokine receptor type 4 antagonist; immunological adjuvant	0	0		low	0	0	0	0
epigallocatechin gallate	0	flavans; gallate ester; polyphenol	antineoplastic agent; antioxidant; apoptosis inducer; geroprotector; Hsp90 inhibitor; neuroprotective agent; plant metabolite	0	0		low	0	0	0	0
salvin	0	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
1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose	0	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
pyrrolidine dithiocarbamate	0	dithiocarbamic acids; pyrrolidines	anticonvulsant; antineoplastic agent; geroprotector; neuroprotective agent; NF-kappaB inhibitor; radical scavenger	0	0		low	0	0	0	0
triptonide	0	butenolide; cyclic ketone; diterpene triepoxide; organic heteroheptacyclic compound	anti-inflammatory agent; antineoplastic agent; immunosuppressive agent	0	0		low	0	0	0	0
3'-deoxyadenosine 5'-triphosphate	0	purine ribonucleoside 5'-triphosphate	antifungal agent; antimetabolite; antineoplastic agent; antiviral agent	0	0		low	0	0	0	0
2-methoxyestradiol	0	17beta-hydroxy steroid; 3-hydroxy steroid	angiogenesis modulating agent; antimitotic; antineoplastic agent; human metabolite; metabolite; mouse metabolite	0	0		low	0	0	0	0
toxoflavin	0	carbonyl compound; pyrimidotriazine	antibacterial agent; antineoplastic agent; apoptosis inducer; bacterial metabolite; toxin; virulence factor; Wnt signalling inhibitor	0	0		low	0	0	0	0
lupulon	0	beta-bitter acid	angiogenesis inhibitor; antimicrobial agent; antineoplastic agent; apoptosis inducer	0	0		low	0	0	0	0
pinocembrin	0	(2S)-flavan-4-one; dihydroxyflavanone	antineoplastic agent; antioxidant; metabolite; neuroprotective agent; vasodilator agent	0	0		low	0	0	0	0
tangeretin	0	pentamethoxyflavone	antineoplastic agent; plant metabolite	0	0		low	0	0	0	0
ethinylestradiol-3-sulfate	0	17beta-hydroxy steroid; steroid sulfate	antineoplastic agent; estrogen	0	0		low	0	0	0	0
lonazolac	0	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
bromopyruvate	0	2-oxo monocarboxylic acid; organobromine compound; oxo carboxylic acid	alkylating agent; antineoplastic agent	0	0		low	0	0	0	0
enrofloxacin	0	cyclopropanes; N-alkylpiperazine; N-arylpiperazine; organofluorine compound; quinolinemonocarboxylic acid; quinolone	antibacterial agent; antimicrobial agent; antineoplastic agent	0	0		low	0	0	0	0
dexrazoxane	0	razoxane	antineoplastic agent; cardiovascular drug; chelator; immunosuppressive agent	0	0		low	0	0	0	0
masoprocol	0	nordihydroguaiaretic acid	antineoplastic agent; hypoglycemic agent; lipoxygenase inhibitor; metabolite	0	0		low	0	0	0	0
dw a 2114r	0	platinum coordination entity; pyrrolidines	antineoplastic agent	0	0		low	0	0	0	0
prednisolone phosphate	0	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
hesperetin	0	3'-hydroxyflavanones; 4'-methoxyflavanones; monomethoxyflavanone; trihydroxyflavanone	antineoplastic agent; antioxidant; plant metabolite	0	0		low	0	0	0	0
sesamin	0	benzodioxoles; furofuran; lignan	antineoplastic agent; neuroprotective agent; plant metabolite	0	0		low	0	0	0	0
betulin	0	diol; pentacyclic triterpenoid	analgesic; anti-inflammatory agent; antineoplastic agent; antiviral agent; metabolite	0	0		low	0	0	0	0
nobiletin	0	methoxyflavone	antineoplastic agent; plant metabolite	0	0		low	0	0	0	0
picropodophyllin	0	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
alantolactone	0	naphthofuran; olefinic compound; sesquiterpene lactone	antineoplastic agent; apoptosis inducer; plant metabolite	0	0		low	0	0	0	0
kaurenoic acid	0	ent-kaurane diterpenoid	anti-HIV-1 agent; antineoplastic agent; plant metabolite	0	0		low	0	0	0	0
dehydrocostus lactone	0	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
xanthomicrol	0	dihydroxyflavone; trimethoxyflavone	antineoplastic agent; plant metabolite	0	0		low	0	0	0	0
voacamine	0	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
brazilin	0	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
uvaretin	0	aromatic ether; dihydrochalcones; polyketide; resorcinol	antineoplastic agent; plant metabolite	0	0		low	0	0	0	0
fangchinoline	0	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
maslinic acid	0	dihydroxy monocarboxylic acid; pentacyclic triterpenoid	anti-inflammatory agent; antineoplastic agent; antioxidant; plant metabolite	0	0		low	0	0	0	0
tetrazolium violet	0	organic chloride salt	antineoplastic agent; apoptosis inducer; dye	0	0		low	0	0	0	0
irinotecan hydrochloride	0	hydrochloride	antineoplastic agent; apoptosis inducer; EC 5.99.1.2 (DNA topoisomerase) inhibitor; prodrug	0	0		low	0	0	0	0
5-(3-methyl-1-triazeno)imidazole-4-carboxamide	0	imidazoles; monocarboxylic acid amide; triazene derivative	alkylating agent; antineoplastic agent	0	0		low	0	0	0	0
hydroxyguanidine	0	guanidines; one-carbon compound	antineoplastic agent; antiviral agent	0	0		low	0	0	0	0
cryptolepine	0	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
bexarotene	1	benzoic acids; naphthalenes; retinoid	antineoplastic agent	2013	2013	11.0	low	1	0	1	0
3,4-dihydroxyphenylethanol	0	catechols; primary alcohol	antineoplastic agent; antioxidant; metabolite	0	0		low	0	0	0	0
terreic acid	0	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
4-methylumbelliferyl glucuronide	0	beta-D-glucosiduronic acid; coumarins; monosaccharide derivative	antineoplastic agent; chromogenic compound; hyaluronan synthesis inhibitor	0	0		low	0	0	0	0
9-hydroxyellipticine	0	organic heterotetracyclic compound; organonitrogen heterocyclic compound	antineoplastic agent	0	0		low	0	0	0	0
nimustine	0	hydrochloride	antineoplastic agent	0	0		low	0	0	0	0
beta-peltatin	0	furonaphthodioxole; gamma-lactone; lignan; organic heterotetracyclic compound; phenols	antineoplastic agent; plant metabolite	0	0		low	0	0	0	0
alpha-peltatin	0	furonaphthodioxole; gamma-lactone; lignan; organic heterotetracyclic compound; phenols	antineoplastic agent; metabolite	0	0		low	0	0	0	0
cryptopleurine	0	alkaloid antibiotic; alkaloid; aromatic ether; organic heteropentacyclic compound	antineoplastic agent; antiviral agent; protein synthesis inhibitor	0	0		low	0	0	0	0
sugiol	0	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
eupatorin	0	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
1-methyltryptophan	0	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
atromentin	0	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
diosgenin	0	3beta-sterol; hexacyclic triterpenoid; sapogenin; spiroketal	antineoplastic agent; antiviral agent; apoptosis inducer; metabolite	0	0		low	0	0	0	0
alpha-glutamyltryptophan	0	dipeptide	angiogenesis modulating agent; antineoplastic agent; immunomodulator; metabolite	0	0		low	0	0	0	0
fulvestrant	0	17beta-hydroxy steroid; 3-hydroxy steroid; organofluorine compound; sulfoxide	antineoplastic agent; estrogen antagonist; estrogen receptor antagonist	0	0		low	0	0	0	0
ici 164384	0	17beta-hydroxy steroid; 3-hydroxy steroid; tertiary carboxamide	anti-estrogen; antineoplastic agent; estrogen receptor antagonist	0	0		low	0	0	0	0
sn 38	0	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
deguelin	0	aromatic ether; diether; organic heteropentacyclic compound; rotenones	angiogenesis inhibitor; anti-inflammatory agent; antineoplastic agent; antiviral agent; apoptosis inducer; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor; mitochondrial NADH:ubiquinone reductase inhibitor; plant metabolite	0	0		low	0	0	0	0
fingolimod	0	aminodiol; primary amino compound	antineoplastic agent; CB1 receptor antagonist; immunosuppressive agent; prodrug; sphingosine-1-phosphate receptor agonist	0	0		low	0	0	0	0
cafestol	0	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
tamibarotene	0	dicarboxylic acid monoamide; retinoid; tetralins	antineoplastic agent; retinoic acid receptor alpha/beta agonist	0	0		low	0	0	0	0
ecteinascidin 743	0	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
homoorientin	0	flavone C-glycoside; tetrahydroxyflavone	antineoplastic agent; radical scavenger	0	0		low	0	0	0	0
kahweol	0	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
selenomethylselenocysteine	0	non-proteinogenic alpha-amino acid; selenocysteines	antineoplastic agent; human metabolite	0	0		low	0	0	0	0
tephrosin	0	aromatic ether; cyclic ketone; organic heteropentacyclic compound; rotenones	antineoplastic agent; metabolite; pesticide	0	0		low	0	0	0	0
5-(tetradecyloxy)-2-furancarboxylic acid	0	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
sc 58125	0	organofluorine compound; pyrazoles; sulfone	antineoplastic agent; cyclooxygenase 2 inhibitor	0	0		low	0	0	0	0
marimastat	0	hydroxamic acid; secondary carboxamide	antineoplastic agent; matrix metalloproteinase inhibitor	0	0		low	0	0	0	0
1'-acetoxychavicol acetate	0	acetate ester; phenylpropanoid	antineoplastic agent; NF-kappaB inhibitor; plant metabolite	0	0		low	0	0	0	0
clofarabine	0	adenosines; organofluorine compound	antimetabolite; antineoplastic agent	0	0		low	0	0	0	0
dioscin	0	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
ginsenoside rh2	0	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
celastrol	0	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
4'-demethylepipodophyllotoxin	0	furonaphthodioxole; organic heterotetracyclic compound; phenols	antineoplastic agent	0	0		low	0	0	0	0
imatinib mesylate	9	methanesulfonate salt	anticoronaviral agent; antineoplastic agent; apoptosis inducer; tyrosine kinase inhibitor	2005	2021	12.6	low	1	5	3	1
aminolevulinic acid hydrochloride	0	hydrochloride	antineoplastic agent; dermatologic drug; photosensitizing agent; prodrug	0	0		low	0	0	0	0
gefitinib	1	aromatic ether; monochlorobenzenes; monofluorobenzenes; morpholines; quinazolines; secondary amino compound; tertiary amino compound	antineoplastic agent; epidermal growth factor receptor antagonist	2017	2017	7.0	low	0	0	1	0
cgp 42112a	0	benzyl ester; oligopeptide; pyridinecarboxamide	angiotensin receptor agonist; anti-inflammatory agent; antineoplastic agent; neuroprotective agent; vasodilator agent	0	0		low	0	0	0	0
vadimezan	0	monocarboxylic acid; xanthones	antineoplastic agent	0	0		low	0	0	0	0
rubimaillin	0	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
4-carbamoylimidazolium 5-olate	0	hydroxyimidazole; monocarboxylic acid amide	antineoplastic agent	0	0		low	0	0	0	0
nsc 224070	0	1,4-benzoquinones; aziridines; enamine; primary alcohol; secondary amino compound	alkylating agent; antineoplastic agent	0	0		low	0	0	0	0
psorospermin	0	epoxide; organic heterotetracyclic compound; xanthones	antineoplastic agent; plant metabolite	0	0		low	0	0	0	0
ay 25545	0	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
methotrexate	1	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	2022	2022	2.0	low	0	0	0	1
3,7-dihydroxytropolone	0	alpha-hydroxy ketone; cyclic ketone; enol; triol	antineoplastic agent; bacterial metabolite	0	0		low	0	0	0	0
delphinidin	0	5-hydroxyanthocyanidin	antineoplastic agent; biological pigment; plant metabolite	0	0		low	0	0	0	0
tamsulosin	0	5-(2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide	alpha-adrenergic antagonist; antineoplastic agent	0	0		low	0	0	0	0
saintopin	0	tetracenequinones	antineoplastic agent; EC 5.99.1.2 (DNA topoisomerase) inhibitor; fungal metabolite; intercalator	0	0		low	0	0	0	0
6-bromo-3-(bromomethyl)-7-methyl-2,3,7-trichloro-1-octene	0	monoterpenoid; organobromine compound; organochlorine compound	algal metabolite; antineoplastic agent; marine metabolite	0	0		low	0	0	0	0
ilomastat	0	hydroxamic acid; L-tryptophan derivative; N-acyl-amino acid	anti-inflammatory agent; antibacterial agent; antineoplastic agent; EC 3.4.24.24 (gelatinase A) inhibitor; neuroprotective agent	0	0		low	0	0	0	0
abiraterone	0	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
yakuchinone-a	0	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
pomalidomide	0	aromatic amine; dicarboximide; isoindoles; piperidones	angiogenesis inhibitor; antineoplastic agent; immunomodulator	0	0		low	0	0	0	0
tempol	0	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
selenomethylselenocysteine	0	amino acid zwitterion; L-selenocysteine derivative; non-proteinogenic L-alpha-amino acid; Se-methylselenocysteine	antineoplastic agent	0	0		low	0	0	0	0
10-propargyl-10-deazaaminopterin	0	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
docetaxel	0	hydrate; secondary alpha-hydroxy ketone	antineoplastic agent	0	0		low	0	0	0	0
docetaxel anhydrous	3	secondary alpha-hydroxy ketone; tetracyclic diterpenoid	antimalarial; antineoplastic agent; photosensitizing agent	2010	2013	12.3	low	1	1	2	0
lonafarnib	0	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
aclacinomycin	0	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
6-azauridine-5'-monophosphate	0	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
ptk 787	0	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
vatalanib	0	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
cyc 682	0	nitrile; nucleoside analogue; secondary carboxamide	antimetabolite; antineoplastic agent; DNA synthesis inhibitor; prodrug	0	0		low	0	0	0	0
canertinib	0	monochlorobenzenes; morpholines; organofluorine compound; quinazolines	antineoplastic agent; tyrosine kinase inhibitor	0	0		low	0	0	0	0
methyl 5-aminolevulinate hydrochloride	0	hydrochloride	antineoplastic agent; dermatologic drug; photosensitizing agent; prodrug	0	0		low	0	0	0	0
methyl 5-aminolevulinate	0	delta-amino acid ester	antineoplastic agent; dermatologic drug; photosensitizing agent; prodrug	0	0		low	0	0	0	0
tipifarnib	0	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
aklavinone	0	anthracycline; methyl ester; tertiary alcohol; tetracenequinones	antineoplastic agent	0	0		low	0	0	0	0
actinodaphine	0	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
i-677	0	L-serine derivative; non-proteinogenic L-alpha-amino acid	antimetabolite; antimicrobial agent; antineoplastic agent; metabolite	0	0		low	0	0	0	0
anonaine	0	aporphine alkaloid; organic heteropentacyclic compound; oxacycle	antineoplastic agent; antiplasmodial drug; trypanocidal drug	0	0		low	0	0	0	0
4'-demethyldesoxypodophyllotoxin	0	furonaphthodioxole; gamma-lactone; lignan; methoxybenzenes; phenols	antineoplastic agent; antioxidant; immunosuppressive agent; plant metabolite	0	0		low	0	0	0	0
salvigenin	0	monohydroxyflavone; trimethoxyflavone	antilipemic drug; antineoplastic agent; apoptosis inhibitor; autophagy inducer; hypoglycemic agent; immunomodulator; neuroprotective agent; plant metabolite	0	0		low	0	0	0	0
deferrioxamine e	0	cyclic desferrioxamine; cyclic hydroxamic acid; macrocycle	antineoplastic agent; bacterial metabolite; marine metabolite; siderophore	0	0		low	0	0	0	0
ampelopsin	0	dihydromyricetin; secondary alpha-hydroxy ketone	antineoplastic agent; antioxidant; metabolite	0	0		low	0	0	0	0
acetyl aleuritolic acid	0	acetate ester; monocarboxylic acid; pentacyclic triterpenoid	antineoplastic agent; plant metabolite	0	0		low	0	0	0	0
withanolide d	0	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
myricanone	0	aromatic ether; cyclic ketone; diarylheptanoid; methoxybenzenes; phenols	antineoplastic agent; plant metabolite	0	0		low	0	0	0	0
cirsilineol	0	dihydroxyflavone; trimethoxyflavone	antineoplastic agent; plant metabolite	0	0		low	0	0	0	0
pannarin	0	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
6-methylthiohexyl isothiocyanate	0	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
pectolinarin	0	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
albicanol	0	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
5-o-methylembelin	0	enol ether; monohydroxy-1,4-benzoquinones	antileishmanial agent; antineoplastic agent; hepatitis C protease inhibitor; metabolite	0	0		low	0	0	0	0
asperphenamate	0	benzamides; carboxylic ester; L-phenylalanine derivative	antineoplastic agent	0	0		low	0	0	0	0
erlotinib	0	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
erlotinib hydrochloride	2	hydrochloride; terminal acetylenic compound	antineoplastic agent; protein kinase inhibitor	2014	2015	9.5	low	1	0	2	0
corynoline	0	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
helioxanthin	0	benzodioxoles; furonaphthodioxole; lignan	anti-HBV agent; antineoplastic agent; plant metabolite	0	0		low	0	0	0	0
top 53	0	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
5-heptadecylresorcinol	0	5-alkylresorcinol	antineoplastic agent; plant metabolite	0	0		low	0	0	0	0
minquartynoic acid	0	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
scutellarin	0	glucosiduronic acid; glycosyloxyflavone; monosaccharide derivative; trihydroxyflavone	antineoplastic agent; proteasome inhibitor	0	0		low	0	0	0	0
ergolide	0	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
2,5-dihydroxybenzyl alcohol	0	aromatic primary alcohol; phenols	antineoplastic agent; antioxidant; apoptosis inhibitor; fungal metabolite	0	0		low	0	0	0	0
chrysosplenol c	0	trihydroxyflavone; trimethoxyflavone	antineoplastic agent; antiviral agent; plant metabolite	0	0		low	0	0	0	0
lanperisone	0	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
(-)-gallocatechin gallate	0	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
orantinib	0	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
lapatinib	1	furans; organochlorine compound; organofluorine compound; quinazolines	antineoplastic agent; tyrosine kinase inhibitor	2011	2011	13.0	low	0	0	1	0
firocoxib	0	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
2-(4-morpholinoanilino)-6-cyclohexylaminopurine	0	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
sorafenib	3	(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	2012	2023	8.3	low	0	0	2	1
lenalidomide	14	aromatic amine; dicarboximide; isoindoles; piperidones	angiogenesis inhibitor; antineoplastic agent; immunomodulator	2010	2022	7.1	low	4	2	8	4
lasofoxifene	0	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
l 778,123	0	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
l 778,123	0	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
n-(3-chloro-7-indolyl)-1,4-benzenedisulphonamide	0	chloroindole; organochlorine compound; sulfonamide	antineoplastic agent; EC 4.2.1.1 (carbonic anhydrase) inhibitor	0	0		low	0	0	0	0
diflomotecan	0	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
demecolcine	0	alkaloid; secondary amino compound	antineoplastic agent; microtubule-destabilising agent	0	0		low	0	0	0	0
dromostanolone propionate	0	3-oxo-5alpha-steroid; steroid ester	antineoplastic agent	0	0		low	0	0	0	0
vincaleukoblastine	0	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
vincristine sulfate	0	organic sulfate salt	antineoplastic agent; geroprotector	0	0		low	0	0	0	0
anisomycin	0	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
estramustine	0	17beta-hydroxy steroid; carbamate ester; organochlorine compound	alkylating agent; antineoplastic agent; radiation protective agent	0	0		low	0	0	0	0
withaferin a	0	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
noscapine	0	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
homoharringtonine	0	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
acivicin	0	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
elesclomol	0	carbohydrazide; thiocarbonyl compound	antineoplastic agent; apoptosis inducer	0	0		low	0	0	0	0
wortmannin	0	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
rocaglamide	0	monocarboxylic acid amide; monomethoxybenzene; organic heterotricyclic compound	antileishmanial agent; antineoplastic agent; metabolite	0	0		low	0	0	0	0
anthricin	0	furonaphthodioxole; gamma-lactone; lignan; methoxybenzenes	antineoplastic agent; apoptosis inducer; plant metabolite	0	0		low	0	0	0	0
acronine	0	acridone derivatives; alkaloid	antineoplastic agent; metabolite	0	0		low	0	0	0	0
taiwanin c	0	benzodioxoles; furonaphthodioxole; lignan	antineoplastic agent; plant metabolite; platelet aggregation inhibitor	0	0		low	0	0	0	0
o-(chloroacetylcarbamoyl)fumagillol	0	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
bortezomib	69	amino acid amide; L-phenylalanine derivative; pyrazines	antineoplastic agent; antiprotozoal drug; protease inhibitor; proteasome inhibitor	2006	2022	8.4	low	19	6	58	5
gant 61	0	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
carnosine	0	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
puromycin	0	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
pentostatin	0	coformycins	antimetabolite; antineoplastic agent; Aspergillus metabolite; bacterial metabolite; EC 3.5.4.4 (adenosine deaminase) inhibitor	0	0		low	0	0	0	0
canaline	0	amino acid zwitterion; non-proteinogenic L-alpha-amino acid	antimetabolite; antineoplastic agent; phytogenic insecticide; plant metabolite	0	0		low	0	0	0	0
hippeastrine	0	delta-lactone; indole alkaloid; organic heteropentacyclic compound; secondary alcohol	antineoplastic agent; metabolite	0	0		low	0	0	0	0
peonidin	0	5-hydroxyanthocyanidin	antineoplastic agent; antioxidant; apoptosis inducer; metabolite	0	0		low	0	0	0	0
glaucarubinone	0	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
helveticoside	0	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
ginsenoside re	0	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
ginsenoside rf	0	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
ferruginol	0	abietane diterpenoid; carbotricyclic compound; meroterpenoid; phenols	antibacterial agent; antineoplastic agent; plant metabolite; protective agent	0	0		low	0	0	0	0
stevioside	0	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
decursinol	0	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
naringin	0	(2S)-flavan-4-one; 4'-hydroxyflavanones; dihydroxyflavanone; disaccharide derivative; neohesperidoside	anti-inflammatory agent; antineoplastic agent; metabolite	0	0		low	0	0	0	0
eugeniin	0	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
knipholone	0	aromatic ketone; dihydroxyanthraquinone; methoxybenzenes; methyl ketone; polyphenol; resorcinols	antineoplastic agent; antioxidant; antiplasmodial drug; leukotriene antagonist; metabolite	0	0		low	0	0	0	0
gingerol	0	beta-hydroxy ketone; guaiacols	antineoplastic agent; plant metabolite	0	0		low	0	0	0	0
mucronulatol	0	hydroxyisoflavans; methoxyisoflavan	antineoplastic agent; plant metabolite	0	0		low	0	0	0	0
syringaresinol	0	syringaresinol	antineoplastic agent	0	0		low	0	0	0	0
enkephalin, methionine	0	pentapeptide; peptide zwitterion	analgesic; antineoplastic agent; delta-opioid receptor agonist; human metabolite; mu-opioid receptor agonist	0	0		low	0	0	0	0
devazepide	0	1,4-benzodiazepinone; indolecarboxamide	antineoplastic agent; apoptosis inducer; cholecystokinin antagonist; gastrointestinal drug	0	0		low	0	0	0	0
sodium arsenite	0	arsenic molecular entity; inorganic sodium salt	antibacterial agent; antifungal agent; antineoplastic agent; carcinogenic agent; herbicide; insecticide; rodenticide	0	0		low	0	0	0	0
surfactin c	0	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
kerriamycin b	0	angucycline antibiotic	antineoplastic agent	0	0		low	0	0	0	0
carubicin	0	aminoglycoside antibiotic; anthracycline antibiotic; p-quinones; tertiary alpha-hydroxy ketone; tetracenequinones	antineoplastic agent; apoptosis inducer	0	0		low	0	0	0	0
tretinoin	2	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	2015	2017	8.0	low	0	0	2	0
docosahexaenoate	0	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
eicosapentaenoic acid	0	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
mycophenolic acid	0	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
formycin	0	formycin	antineoplastic agent	0	0		low	0	0	0	0
neocarzinostatin chromophore	0	cyclopentacyclononaoxirene; D-galactosaminide; dioxolane; monosaccharide derivative; naphthoate ester	antineoplastic agent	0	0		low	0	0	0	0
epothilone b	0	epothilone; epoxide	antineoplastic agent; apoptosis inducer; microtubule-stabilising agent	0	0		low	0	0	0	0
adenosine-5'-(n-ethylcarboxamide)	0	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
n(1)-guanyl-1,7-diaminoheptane	0	guanidines; primary amino compound	antineoplastic agent; EC 2.5.1.46 (deoxyhypusine synthase) inhibitor	0	0		low	0	0	0	0
diethylstilbestrol	0	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
bms 214662	0	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
epothilone a	0	epothilone; epoxide	antineoplastic agent; metabolite; microtubule-stabilising agent; tubulin modulator	0	0		low	0	0	0	0
8-(2-chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-pent-4-yn-1-yl-9H-purin-6-amine	0	6-aminopurines; acetylenic compound; methoxybenzenes; monochlorobenzenes; organofluorine compound	antineoplastic agent; Hsp90 inhibitor	0	0		low	0	0	0	0
alitretinoin	0	retinoic acid	antineoplastic agent; keratolytic drug; metabolite; retinoid X receptor agonist	0	0		low	0	0	0	0
afimoxifene	0	phenols; tertiary amino compound	antineoplastic agent; estrogen receptor antagonist; metabolite	0	0		low	0	0	0	0
aclarubicin	0	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
teniposide	0	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
steviol	0	bridged compound; ent-kaurane diterpenoid; monocarboxylic acid; tertiary allylic alcohol; tetracyclic diterpenoid	antineoplastic agent	0	0		low	0	0	0	0
tiazofurin	0	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
aphidicolin	0	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
azaserine	0	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
melphalan	13	L-phenylalanine derivative; nitrogen mustard; non-proteinogenic L-alpha-amino acid; organochlorine compound	alkylating agent; antineoplastic agent; carcinogenic agent; drug allergen; immunosuppressive agent	2006	2022	8.6	low	3	2	9	2
prinomastat	0	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
rubitecan	0	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
arsenic trioxide	0	arsenic oxide	antineoplastic agent; insecticide	0	0		low	0	0	0	0
rhapontin	0	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
isoliquiritigenin	0	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
antofine	0	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
xanthohumol	0	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
vedelianin	0	cyclic ether; organic heterotricyclic compound; resorcinols; stilbenoid	antineoplastic agent; plant metabolite	0	0		low	0	0	0	0
s 1033	0	(trifluoromethyl)benzenes; imidazoles; pyridines; pyrimidines; secondary amino compound; secondary carboxamide	anticoronaviral agent; antineoplastic agent; tyrosine kinase inhibitor	0	0		low	0	0	0	0
amygdalin	0	amygdalin	antineoplastic agent; apoptosis inducer; plant metabolite	0	0		low	0	0	0	0
trilostane	0	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
leuprolide acetate	0	acetate salt	antineoplastic agent; gonadotropin releasing hormone agonist	0	0		low	0	0	0	0
leuprolide	0	oligopeptide	anti-estrogen; antineoplastic agent; gonadotropin releasing hormone agonist	0	0		low	0	0	0	0
mercaptopurine	1	aryl thiol; purines; thiocarbonyl compound	anticoronaviral agent; antimetabolite; antineoplastic agent	2022	2022	2.0	low	0	0	0	1
3,3',4,5'-tetrahydroxystilbene	0	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
iFSP1	0	aromatic amine; nitrile; primary amino compound; pyridobenzimidazole; toluenes	antineoplastic agent; ferroptosis inducer; ferroptosis suppressor protein 1 inhibitor	0	0		low	0	0	0	0
4-iodo-6-phenylpyrimidine	0	biaryl; organoiodine compound; pyrimidines	antineoplastic agent; apoptosis inducer; macrophage migration inhibitory factor inhibitor	0	0		low	0	0	0	0
oncrasin-1	0	arenecarbaldehyde; indoles; monochlorobenzenes	antineoplastic agent; apoptosis inducer	0	0		low	0	0	0	0
cct018159	0	benzodioxine; pyrazoles; resorcinols	antineoplastic agent; apoptosis inducer; Hsp90 inhibitor	0	0		low	0	0	0	0
sulindac	0	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
aurapten	0	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
xl147	0	aromatic amine; benzothiadiazole; quinoxaline derivative; sulfonamide	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor	0	0		low	0	0	0	0
mcb-613	0	cyclic ketone; enone; pyridines	antineoplastic agent; steroid receptor coactivator stimulator	0	0		low	0	0	0	0
thioguanine anhydrous	0	2-aminopurines	anticoronaviral agent; antimetabolite; antineoplastic agent	0	0		low	0	0	0	0
tamoxifen	3	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	2011	2017	9.3	low	0	0	3	0
stattic	0	1-benzothiophenes; C-nitro compound; sulfone	antineoplastic agent; radiosensitizing agent; STAT3 inhibitor	0	0		low	0	0	0	0
krn 7000	0	glycophytoceramide; N-acyl-beta-D-galactosylphytosphingosine	allergen; antigen; antineoplastic agent; epitope; immunological adjuvant	0	0		low	0	0	0	0
10058-F4	0	olefinic compound; thiazolidinone	antineoplastic agent; apoptosis inducer	0	0		low	0	0	0	0
monastrol	0	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
toremifene	0	aromatic ether; organochlorine compound; tertiary amine	antineoplastic agent; bone density conservation agent; estrogen antagonist; estrogen receptor modulator	0	0		low	0	0	0	0
u 0126	0	aryl sulfide; dinitrile; enamine; substituted aniline	antineoplastic agent; antioxidant; apoptosis inducer; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor; osteogenesis regulator; vasoconstrictor agent	0	0		low	0	0	0	0
beauvericin	0	cyclodepsipeptide	antibiotic insecticide; antifungal agent; antineoplastic agent; apoptosis inhibitor; fungal metabolite; ionophore; mycotoxin; P450 inhibitor	0	0		low	0	0	0	0
nelarabine	0	beta-D-arabinoside; monosaccharide derivative; purine nucleoside	antineoplastic agent; DNA synthesis inhibitor; prodrug	0	0		low	0	0	0	0
bms 387032	0	1,3-oxazoles; 1,3-thiazoles; organic sulfide; piperidinecarboxamide; secondary carboxamide	angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor	0	0		low	0	0	0	0
manool	0	labdane diterpenoid; tertiary alcohol	antibacterial agent; antineoplastic agent; plant metabolite	0	0		low	0	0	0	0
amrubicin	0	anthracycline antibiotic; methyl ketone; primary amino compound; quinone; tetracenes	antineoplastic agent; prodrug; topoisomerase II inhibitor	0	0		low	0	0	0	0
ospemifene	0	aromatic ether; organochlorine compound; primary alcohol	anti-inflammatory agent; antineoplastic agent; estrogen receptor modulator	0	0		low	0	0	0	0
tandutinib	0	aromatic ether; N-arylpiperazine; N-carbamoylpiperazine; phenylureas; piperidines; quinazolines; tertiary amino compound	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	0	0		low	0	0	0	0
dasatinib	4	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	2006	2022	8.2	low	0	1	2	1
emetine dihydrochloride	0	hydrochloride	anticoronaviral agent; antimalarial; antineoplastic agent; antiprotozoal drug; antiviral agent; autophagy inhibitor; emetic; protein synthesis inhibitor	0	0		low	0	0	0	0
bigelovin	0	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
zd 6474	0	aromatic ether; organobromine compound; organofluorine compound; piperidines; quinazolines; secondary amine	antineoplastic agent; tyrosine kinase inhibitor	0	0		low	0	0	0	0
l 663536	0	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
4-benzyl-2-methyl-1,2,4-thiadiazolidine-3,5-dione	0	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
sc 560	0	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
alsterpaullone	0	C-nitro compound; caprolactams; organic heterotetracyclic compound	anti-HIV-1 agent; antineoplastic agent; apoptosis inducer; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor; EC 2.7.11.26 (tau-protein kinase) inhibitor	0	0		low	0	0	0	0
ginkgetin	0	biflavonoid; hydroxyflavone; methoxyflavone; ring assembly	anti-HSV-1 agent; antineoplastic agent; cyclooxygenase 2 inhibitor; EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor; metabolite	0	0		low	0	0	0	0
eupatilin	0	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
quercetin	0	7-hydroxyflavonol; pentahydroxyflavone	antibacterial agent; antineoplastic agent; antioxidant; Aurora kinase inhibitor; chelator; EC 1.10.99.2 [ribosyldihydronicotinamide dehydrogenase (quinone)] inhibitor; geroprotector; phytoestrogen; plant metabolite; protein kinase inhibitor; radical scavenger	0	0		low	0	0	0	0
biochanin a	0	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
vitexin	0	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
apigenin	0	trihydroxyflavone	antineoplastic agent; metabolite	0	0		low	0	0	0	0
luteolin	0	3'-hydroxyflavonoid; tetrahydroxyflavone	angiogenesis inhibitor; anti-inflammatory agent; antineoplastic agent; apoptosis inducer; c-Jun N-terminal kinase inhibitor; EC 2.3.1.85 (fatty acid synthase) inhibitor; immunomodulator; nephroprotective agent; plant metabolite; radical scavenger; vascular endothelial growth factor receptor antagonist	0	0		low	0	0	0	0
calcitriol	0	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
herbacetin	0	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
hymecromone	0	hydroxycoumarin	antineoplastic agent; hyaluronic acid synthesis inhibitor	0	0		low	0	0	0	0
chrysoeriol	0	monomethoxyflavone; trihydroxyflavone	antineoplastic agent; antioxidant; metabolite	0	0		low	0	0	0	0
dexmedetomidine	0	trihydroxyflavone; trimethoxyflavone	antineoplastic agent; metabolite	0	0		low	0	0	0	0
bryostatin 1	0	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
quercetin 3-o-glucopyranoside	0	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
9-deoxy-9,10-didehydro-12,13-didehydro-13,14-dihydroprostaglandin d2	0	prostaglandins J; secondary alcohol	antineoplastic agent; antiviral agent	0	0		low	0	0	0	0
genistein	0	7-hydroxyisoflavones	antineoplastic agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; geroprotector; human urinary metabolite; phytoestrogen; plant metabolite; tyrosine kinase inhibitor	0	0		low	0	0	0	0
pyrvinium	0	quinolinium ion	anthelminthic drug; antineoplastic agent	0	0		low	0	0	0	0
cyclobenzaprine	0	9,11,13-octadecatrienoic acid	antineoplastic agent; plant metabolite	0	0		low	0	0	0	0
butein	0	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
cucurbitacin i	0	cucurbitacin; tertiary alpha-hydroxy ketone	antineoplastic agent; plant metabolite	0	0		low	0	0	0	0
daphnoretin	0	aromatic ether; hydroxycoumarin	antineoplastic agent; antiviral agent; metabolite	0	0		low	0	0	0	0
costunolide	0	germacranolide; heterobicyclic compound	anthelminthic drug; antiinfective agent; antineoplastic agent; antiparasitic agent; antiviral drug; metabolite	0	0		low	0	0	0	0
eupatolide	0	gamma-lactone; germacranolide; homoallylic alcohol; secondary alcohol	antineoplastic agent; plant metabolite	0	0		low	0	0	0	0
oleuropein	0	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
agathisflavone	0	biaryl; biflavonoid; hydroxyflavone	antineoplastic agent; antiviral agent; hepatoprotective agent; metabolite	0	0		low	0	0	0	0
baicalein	0	trihydroxyflavone	angiogenesis inhibitor; anti-inflammatory agent; antibacterial agent; anticoronaviral agent; antifungal agent; antineoplastic agent; antioxidant; apoptosis inducer; EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor; EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor; EC 4.1.1.17 (ornithine decarboxylase) inhibitor; ferroptosis inhibitor; geroprotector; hormone antagonist; plant metabolite; prostaglandin antagonist; radical scavenger	0	0		low	0	0	0	0
chrysin	0	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
diosmetin	0	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
hinokiflavone	0	aromatic ether; biflavonoid; hydroxyflavone	antineoplastic agent; metabolite; neuroprotective agent	0	0		low	0	0	0	0
hispidulin	0	monomethoxyflavone; trihydroxyflavone	anti-inflammatory agent; anticonvulsant; antineoplastic agent; antioxidant; apoptosis inducer; plant metabolite	0	0		low	0	0	0	0
gartanin	0	polyphenol; xanthones	antineoplastic agent; plant metabolite	0	0		low	0	0	0	0
mangostin	0	aromatic ether; phenols; xanthones	antimicrobial agent; antineoplastic agent; antioxidant; plant metabolite	0	0		low	0	0	0	0
norathyriol	0	polyphenol; xanthones	antineoplastic agent; EC 2.7.11.13 (protein kinase C) inhibitor; plant metabolite	0	0		low	0	0	0	0
morin	0	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
morusin	0	extended flavonoid; trihydroxyflavone	antineoplastic agent; plant metabolite	0	0		low	0	0	0	0
myricetin	0	7-hydroxyflavonol; hexahydroxyflavone	antineoplastic agent; antioxidant; cyclooxygenase 1 inhibitor; food component; geroprotector; hypoglycemic agent; plant metabolite	0	0		low	0	0	0	0
robustaflavone	0	biflavonoid; hydroxyflavone; ring assembly	anti-HBV agent; antineoplastic agent; antioxidant; metabolite	0	0		low	0	0	0	0
tricetin	0	pentahydroxyflavone	antineoplastic agent; metabolite	0	0		low	0	0	0	0
wogonin	0	dihydroxyflavone; monomethoxyflavone	angiogenesis inhibitor; antineoplastic agent; cyclooxygenase 2 inhibitor; plant metabolite	0	0		low	0	0	0	0
daidzein	0	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
astringin	0	beta-D-glucoside; monosaccharide derivative; polyphenol; stilbenoid	antineoplastic agent; antioxidant; metabolite	0	0		low	0	0	0	0
pterostilbene	0	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
irilone	0	hydroxyisoflavone; organic heterotricyclic compound; oxacycle	antineoplastic agent; immunomodulator; metabolite	0	0		low	0	0	0	0
caffeic acid phenethyl ester	0	alkyl caffeate ester	anti-inflammatory agent; antibacterial agent; antineoplastic agent; antioxidant; antiviral agent; immunomodulator; metabolite; neuroprotective agent	0	0		low	0	0	0	0
wedelolactone	0	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
maytansine	0	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
rottlerin	0	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
tectochrysin	0	monohydroxyflavone; monomethoxyflavone	antidiarrhoeal drug; antineoplastic agent; plant metabolite	0	0		low	0	0	0	0
plaunotol	0	diterpenoid; primary alcohol	anti-ulcer drug; antibacterial agent; antineoplastic agent; apoptosis inducer; nephroprotective agent; plant metabolite; vulnerary	0	0		low	0	0	0	0
tranilast	0	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
tocotrienol, beta	0	tocotrienol; vitamin E	antineoplastic agent; apoptosis inducer; plant metabolite	0	0		low	0	0	0	0
gamma-tocotrienol	0	tocotrienol; vitamin E	antineoplastic agent; antioxidant; apoptosis inducer; hepatoprotective agent; plant metabolite; radiation protective agent	0	0		low	0	0	0	0
tocotrienol, delta	0	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
4'-hydroxychalcone	0	chalcones; phenols	anti-inflammatory agent; antineoplastic agent	0	0		low	0	0	0	0
isotretinoin	0	retinoic acid	antineoplastic agent; keratolytic drug; teratogenic agent	0	0		low	0	0	0	0
9,11-linoleic acid	0	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
camostat mesylate	0	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
sirolimus	11	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	2008	2022	10.9	low	2	2	8	1
3',4',7-trihydroxyisoflavone	0	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
alvocidib	0	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
fenretinide	0	monocarboxylic acid amide; retinoid	antineoplastic agent; antioxidant	0	0		low	0	0	0	0
geldanamycin	0	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
4-oxoretinol	0	cyclic ketone; enone; primary allylic alcohol; retinoid	antineoplastic agent	0	0		low	0	0	0	0
4-(2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propenyl)benzoic acid	0	benzoic acids; naphthalenes; retinoid	antineoplastic agent; retinoic acid receptor agonist; teratogenic agent	0	0		low	0	0	0	0
vinorelbine	0	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
centaureidin	0	trihydroxyflavone; trimethoxyflavone	antineoplastic agent; cyclooxygenase 1 inhibitor; cyclooxygenase 2 inhibitor; plant metabolite	0	0		low	0	0	0	0
3,3'-di-o-methylquercetin	0	3'-methoxyflavones; dimethoxyflavone; trihydroxyflavone	antibacterial agent; antineoplastic agent; apoptosis inducer; plant metabolite	0	0		low	0	0	0	0
ethyl caffeate	0	alkyl caffeate ester; ethyl ester; hydroxycinnamic acid	anti-inflammatory agent; antineoplastic agent; metabolite	0	0		low	0	0	0	0
andrographolide	0	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
isoginkgetin	0	aromatic ether; biflavonoid	antineoplastic agent; EC 3.4.24.35 (gelatinase B) inhibitor; plant metabolite	0	0		low	0	0	0	0
cudraflavone c	0	tetrahydroxyflavone	antibacterial agent; antineoplastic agent; plant metabolite	0	0		low	0	0	0	0
neobavaisoflavone	0	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
neoglycyrol	0	aromatic ether; coumestans; delta-lactone; polyphenol	antineoplastic agent; plant metabolite	0	0		low	0	0	0	0
5,7-dihydroxy-6-methoxy-2-phenylchromen-4-one	0	dihydroxyflavone; monomethoxyflavone	antineoplastic agent; EC 1.14.13.39 (nitric oxide synthase) inhibitor	0	0		low	0	0	0	0
spiraeoside	0	beta-D-glucoside; flavonols; monosaccharide derivative; quercetin O-glucoside; tetrahydroxyflavone	antineoplastic agent; antioxidant; plant metabolite	0	0		low	0	0	0	0
rhamnazin	0	aromatic ether; dimethoxyflavone; phenols; trihydroxyflavone	antineoplastic agent; plant metabolite	0	0		low	0	0	0	0
oridonin	0	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
pd 166866	0	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
bosutinib	0	aminoquinoline; aromatic ether; dichlorobenzene; N-methylpiperazine; nitrile; tertiary amino compound	antineoplastic agent; tyrosine kinase inhibitor	0	0		low	0	0	0	0
semaxinib	0	olefinic compound; oxindoles; pyrroles	angiogenesis modulating agent; antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; vascular endothelial growth factor receptor antagonist	0	0		low	0	0	0	0
su 11248	0	monocarboxylic acid amide; pyrroles	angiogenesis inhibitor; antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; immunomodulator; neuroprotective agent; vascular endothelial growth factor receptor antagonist	0	0		low	0	0	0	0
palbociclib	0	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
mitoguazone	0	guanidines; hydrazone	antineoplastic agent; apoptosis inducer; EC 4.1.1.50 (adenosylmethionine decarboxylase) inhibitor	0	0		low	0	0	0	0
reumycin	0	carbonyl compound; pyrimidotriazine	antimicrobial agent; antineoplastic agent; bacterial metabolite	0	0		low	0	0	0	0
ergosterol-5,8-peroxide	0	3beta-sterol; ergostanoid; organic peroxide; phytosterols	antimycobacterial drug; antineoplastic agent; metabolite; trypanocidal drug	0	0		low	0	0	0	0
ermanin	0	dihydroxyflavone; dimethoxyflavone	anti-inflammatory agent; antimycobacterial drug; antineoplastic agent; apoptosis inducer; plant metabolite	0	0		low	0	0	0	0
sulindac sulfide	0	aryl sulfide; monocarboxylic acid; organofluorine compound	antineoplastic agent; apoptosis inducer; non-steroidal anti-inflammatory drug	0	0		low	0	0	0	0
bay 11-7085	0	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
macluraxanthone b	0	phenols; xanthones	anti-HIV agent; antineoplastic agent; metabolite	0	0		low	0	0	0	0
flavokawain b	0	chalcones; dimethoxybenzene; phenols	anti-inflammatory agent; antileishmanial agent; antineoplastic agent; apoptosis inducer; metabolite	0	0		low	0	0	0	0
tamsulosin hydrochloride	0	hydrochloride	alpha-adrenergic antagonist; antineoplastic agent	0	0		low	0	0	0	0
batimastat	0	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
glyceryl behenate	0	1-monoglyceride; fatty acid ester	antineoplastic agent; plant metabolite	0	0		low	0	0	0	0
jaceosidin	0	dimethoxyflavone; trihydroxyflavone	anti-allergic agent; anti-inflammatory agent; antineoplastic agent; apoptosis inducer; metabolite	0	0		low	0	0	0	0
5,7,3'-trihydroxy-3,4'-dimethoxyflavone	0	dimethoxyflavone; trihydroxyflavone	antineoplastic agent; metabolite	0	0		low	0	0	0	0
pederin	0	cyclic ketal; diol; oxanes; polyketide; secondary alcohol; secondary carboxamide	antimitotic; antineoplastic agent; bacterial metabolite; vesicant	0	0		low	0	0	0	0
artocarpin lectin	0	monomethoxyflavone; trihydroxyflavone	antineoplastic agent; metabolite	0	0		low	0	0	0	0
cisplatin	0	diamminedichloroplatinum	antineoplastic agent; apoptosis inducer; cross-linking reagent; ferroptosis inducer; genotoxin; mutagen; nephrotoxin; photosensitizing agent	0	0		low	0	0	0	0
bleomycin	0	bleomycin	antineoplastic agent; metabolite	0	0		low	0	0	0	0
beta-aminopropionitrile fumarate (2:1)	0	fumarate salt	antineoplastic agent; antirheumatic drug; collagen cross-linking inhibitor; plant metabolite	0	0		low	0	0	0	0
gamma-mangostin	0	phenols; xanthones	antineoplastic agent; plant metabolite; protein kinase inhibitor	0	0		low	0	0	0	0
demethoxycurcumin	0	beta-diketone; diarylheptanoid; enone; polyphenol	anti-inflammatory agent; antineoplastic agent; metabolite	0	0		low	0	0	0	0
cystothiazole a	0	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
lespenefril	0	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
baohuoside i	0	glycosyloxyflavone	anti-inflammatory agent; antineoplastic agent; apoptosis inducer; plant metabolite	0	0		low	0	0	0	0
arglabin	0	epoxide; gamma-lactone; organic heterotetracyclic compound; sesquiterpene lactone	antineoplastic agent; metabolite	0	0		low	0	0	0	0
3-(3-pyridinyl)-1-(4-pyridinyl)-2-propen-1-one	0	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
ma-1	0	carboxamidine; organochlorine compound; pyrimidone; pyrrolidines	antineoplastic agent; EC 2.4.2.4 (thymidine phosphorylase) inhibitor	0	0		low	0	0	0	0
apratoxin a	0	1,3-thiazoles; apratoxin	antineoplastic agent; metabolite	0	0		low	0	0	0	0
coronardine	0	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
ascofuranone	0	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
columbianadin	0	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
germacrone	0	germacrane sesquiterpenoid; olefinic compound	androgen antagonist; anti-inflammatory agent; antifeedant; antifungal agent; antimicrobial agent; antineoplastic agent; antioxidant; antitussive; antiviral agent; apoptosis inducer; autophagy inducer; hepatoprotective agent; insecticide; neuroprotective agent; plant metabolite; volatile oil component	0	0		low	0	0	0	0
rhizoxin	0	1,3-oxazoles; epoxide; macrolide antibiotic	antimitotic; antineoplastic agent; metabolite	0	0		low	0	0	0	0
sibiromycin	0	aminoglycoside antibiotic; hemiaminal; phenols; pyrrolobenzodiazepine	antineoplastic agent; bacterial metabolite	0	0		low	0	0	0	0
bryostatin 2	0	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
manumycin	0	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
thermozymocidin	0	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
asukamycin	0	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
everolimus	9	cyclic acetal; cyclic ketone; ether; macrolide lactam; primary alcohol; secondary alcohol	anticoronaviral agent; antineoplastic agent; geroprotector; immunosuppressive agent; mTOR inhibitor	2011	2021	9.2	low	4	0	8	1
13(S)-HODE	0	HODE	antineoplastic agent; human xenobiotic metabolite; mouse metabolite	0	0		low	0	0	0	0
ixabepilone	0	1,3-thiazoles; beta-hydroxy ketone; epoxide; lactam; macrocycle	antineoplastic agent; microtubule-destabilising agent	0	0		low	0	0	0	0
axitinib	0	aryl sulfide; benzamides; indazoles; pyridines	antineoplastic agent; tyrosine kinase inhibitor; vascular endothelial growth factor receptor antagonist	0	0		low	0	0	0	0
salvianolic acid B	0	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
l 744832	0	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
sophoraflavanone a	0	(2S)-flavan-4-one; 4'-hydroxyflavanones; trihydroxyflavanone	antibacterial agent; antineoplastic agent; metabolite	0	0		low	0	0	0	0
tanespimycin	0	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
manzamine a	0	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
aureothin	0	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
fostriecin	0	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
artesunate	0	artemisinin derivative; cyclic acetal; dicarboxylic acid monoester; hemisuccinate; semisynthetic derivative; sesquiterpenoid	antimalarial; antineoplastic agent; ferroptosis inducer	0	0		low	0	0	0	0
ru 58668	0	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
soblidotin	0	tetrapeptide	antineoplastic agent; apoptosis inducer; microtubule-destabilising agent	0	0		low	0	0	0	0
beta-elemene	0	beta-elemene	antineoplastic agent	0	0		low	0	0	0	0
laulimalide	0	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
jwh-133	0	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
on 01910	0	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
bufalin	0	14beta-hydroxy steroid; 3beta-hydroxy steroid	animal metabolite; anti-inflammatory agent; antineoplastic agent; cardiotonic drug	0	0		low	0	0	0	0
alpha-solanine	0	glycoalkaloid; organic heterohexacyclic compound; steroid saponin; trisaccharide derivative	antineoplastic agent; apoptosis inducer; phytotoxin; plant metabolite	0	0		low	0	0	0	0
rhosin	0	D-tryptophan derivative; hydrazone; quinoxaline derivative	antineoplastic agent; RhoA inhibitor; RhoC inhibitor	0	0		low	0	0	0	0
s-allylcysteine	0	L-alpha-amino acid zwitterion; S-hydrocarbyl-L-cysteine	antineoplastic agent; metabolite	0	0		low	0	0	0	0
2-hydroxy-9-cis-octadecenoic acid	0	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
dolastatin 10	0	1,3-thiazoles; tetrapeptide	animal metabolite; antineoplastic agent; apoptosis inducer; marine metabolite; microtubule-destabilising agent	0	0		low	0	0	0	0
plitidepsin	0	didemnin	anticoronaviral agent; antineoplastic agent; marine metabolite	0	0		low	0	0	0	0
abiraterone acetate	0	pyridines; sterol ester	antineoplastic agent; EC 1.14.99.9 (steroid 17alpha-monooxygenase) inhibitor; prodrug	0	0		low	0	0	0	0
lenvatinib	0	aromatic amide; aromatic ether; cyclopropanes; monocarboxylic acid amide; monochlorobenzenes; phenylureas; quinolines	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; fibroblast growth factor receptor antagonist; orphan drug; vascular endothelial growth factor receptor antagonist	0	0		low	0	0	0	0
nsc 716970	0	aromatic amine; aromatic ether; indolecarboxamide; organochlorine compound	antineoplastic agent	0	0		low	0	0	0	0
pd 0325901	0	difluorobenzene; hydroxamic acid ester; monofluorobenzenes; organoiodine compound; propane-1,2-diols; secondary amino compound	antineoplastic agent; EC 2.7.12.2 (mitogen-activated protein kinase kinase) inhibitor	0	0		low	0	0	0	0
midostaurin	0	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
jasplakinolide	0	cyclodepsipeptide; phenols	actin polymerisation inducer; animal metabolite; antifungal agent; antineoplastic agent; apoptosis inducer; marine metabolite; neuroprotective agent	0	0		low	0	0	0	0
muromonab-cd3	0	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
ginsenoside m1	0	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
cabazitaxel	0	tetracyclic diterpenoid	antineoplastic agent; microtubule-stabilising agent	0	0		low	0	0	0	0
elisidepsin	0	cyclodepsipeptide	antineoplastic agent	0	0		low	0	0	0	0
fr 148083	0	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
tln 4601	0	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
scio-469	0	aromatic amide; aromatic ketone; chloroindole; dicarboxylic acid diamide; indolecarboxamide; monofluorobenzenes; N-acylpiperazine; N-alkylpiperazine	antineoplastic agent; apoptosis inducer; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor	0	0		low	0	0	0	0
tmc-95a	0	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
cp 724714	0	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
9-methoxycanthin-6-one	0	aromatic ether; indole alkaloid; organic heterotetracyclic compound	antineoplastic agent; antiplasmodial drug; metabolite	0	0		low	0	0	0	0
topopyrone c	0	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
pi103	0	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
5-chloro-6-(1-(2-iminopyrrolidinyl) methyl)uracil hydrochloride	0	hydrochloride; iminium salt	antineoplastic agent; EC 2.4.2.4 (thymidine phosphorylase) inhibitor	0	0		low	0	0	0	0
fty 720p	0	monoalkyl phosphate; primary alcohol; primary amino compound	antineoplastic agent; immunosuppressive agent; sphingosine-1-phosphate receptor agonist	0	0		low	0	0	0	0
hmr 1275	0	hydrochloride	antineoplastic agent; antirheumatic drug; apoptosis inducer; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor	0	0		low	0	0	0	0
zm 447439	0	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
hki 272	0	nitrile; quinolines	antineoplastic agent; tyrosine kinase inhibitor	0	0		low	0	0	0	0
ginsenoside f2	0	12beta-hydroxy steroid; beta-D-glucoside; ginsenoside; tetracyclic triterpenoid	antineoplastic agent; apoptosis inducer; plant metabolite	0	0		low	0	0	0	0
ginsenoside rg3	0	ginsenoside; glycoside; tetracyclic triterpenoid	angiogenesis modulating agent; antineoplastic agent; apoptosis inducer; plant metabolite	0	0		low	0	0	0	0
es-285	0	amino alcohol; sphingoid	antineoplastic agent	0	0		low	0	0	0	0
nidulalin a	0	methyl ester; phenols; xanthones	antimicrobial agent; antineoplastic agent; Penicillium metabolite	0	0		low	0	0	0	0
hypothemycin	0	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
rucaparib	0	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
jte 607	0	hydrochloride	anti-inflammatory agent; antineoplastic agent; apoptosis inducer; cardioprotective agent; CPSF3 inhibitor; prodrug	0	0		low	0	0	0	0
pasireotide	0	homodetic cyclic peptide; peptide hormone	antineoplastic agent	0	0		low	0	0	0	0
npi 2358	0	2,5-diketopiperazines; benzenes; imidazoles; olefinic compound	angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; microtubule-destabilising agent	0	0		low	0	0	0	0
rubraxanthone	0	aromatic ether; polyphenol; xanthones	antibacterial agent; antineoplastic agent; metabolite	0	0		low	0	0	0	0
NNC 55-0396 (free base)	0	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
sr 11302	0	alpha,beta-unsaturated monocarboxylic acid; retinoid; toluenes	antineoplastic agent; AP-1 antagonist	0	0		low	0	0	0	0
sch 51344	0	aromatic amine; aromatic ether; primary alcohol; pyrazoloquinoline; secondary amino compound	antineoplastic agent	0	0		low	0	0	0	0
4alpha-methylergosta-8,24(28)-dien-3,7,11-trione-26-oic acid	0	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
osu 03012	0	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
ly2090314	0	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
cerberin	0	acetate ester; cardenolide glycoside; monosaccharide derivative	antineoplastic agent; metabolite	0	0		low	0	0	0	0
pateamine a	0	1,3-thiazoles; macrodiolide; olefinic compound; primary amino compound; tertiary amino compound	antineoplastic agent; antiviral agent; eukaryotic initiation factor 4F inhibitor; marine metabolite	0	0		low	0	0	0	0
6-hydroxytaxol	0	taxane diterpenoid; tetracyclic diterpenoid	antineoplastic agent	0	0		low	0	0	0	0
masitinib	0	1,3-thiazoles; benzamides; N-alkylpiperazine; pyridines	antineoplastic agent; antirheumatic drug; tyrosine kinase inhibitor	0	0		low	0	0	0	0
avenanthramide b	0	amidobenzoic acid; cinnamamides; monohydroxybenzoic acid; monomethoxybenzene; phenols; secondary carboxamide	antineoplastic agent; apoptosis inducer; phytoalexin	0	0		low	0	0	0	0
ageladine a	0	alkaloid; aromatic amine; imidazopyridine; organobromine compound; pyrroles	angiogenesis inhibitor; antineoplastic agent; matrix metalloproteinase inhibitor; metabolite	0	0		low	0	0	0	0
ly-2157299	0	aromatic amide; methylpyridines; monocarboxylic acid amide; pyrrolopyrazole; quinolines	antineoplastic agent; TGFbeta receptor antagonist	0	0		low	0	0	0	0
pazopanib	0	aminopyrimidine; indazoles; sulfonamide	angiogenesis modulating agent; antineoplastic agent; tyrosine kinase inhibitor; vascular endothelial growth factor receptor antagonist	0	0		low	0	0	0	0
azd 6244	0	benzimidazoles; bromobenzenes; hydroxamic acid ester; monochlorobenzenes; organofluorine compound; secondary amino compound	anticoronaviral agent; antineoplastic agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor	0	0		low	0	0	0	0
azd2858	0	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
bibw 2992	0	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
jte 013	0	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
holomycin	0	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
binimetinib	0	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
aee 788	0	6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine	angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; epidermal growth factor receptor antagonist; trypanocidal drug	0	0		low	0	0	0	0
saracatinib	0	aromatic ether; benzodioxoles; diether; N-methylpiperazine; organochlorine compound; oxanes; quinazolines; secondary amino compound	anticoronaviral agent; antineoplastic agent; apoptosis inducer; autophagy inducer; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor; radiosensitizing agent	0	0		low	0	0	0	0
crenolanib	0	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
trilobacin	0	butenolide; polyketide; triol	antineoplastic agent; plant metabolite	0	0		low	0	0	0	0
manassantin b	0	benzodioxoles; dimethoxybenzene; lignan; oxolanes; secondary alcohol	antineoplastic agent; metabolite	0	0		low	0	0	0	0
pha 665752	0	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
PB28	0	aromatic ether; piperazines; tetralins	anticoronaviral agent; antineoplastic agent; apoptosis inducer; sigma-2 receptor agonist	0	0		low	0	0	0	0
tmc-95b	0	indoles; lactam; macrocycle; phenols; secondary alcohol; tertiary alcohol	antimicrobial agent; antineoplastic agent; fungal metabolite; proteasome inhibitor	0	0		low	0	0	0	0
fr 901464	0	acetate ester; cyclic hemiketal; monocarboxylic acid amide; pyrans; spiro-epoxide	antimicrobial agent; antineoplastic agent; bacterial metabolite	0	0		low	0	0	0	0
vinflunine	0	acetate ester; methyl ester; organic heteropentacyclic compound; organic heterotetracyclic compound; semisynthetic derivative; vinca alkaloid	antineoplastic agent	0	0		low	0	0	0	0
homocamptothecin	0	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
3,5-dimethoxy-4-hydroxybenzyl alcohol-4-O-beta-D-glucopyranoside	0	aromatic ether; benzyl alcohols; beta-D-glucoside; monosaccharide derivative; primary alcohol	antineoplastic agent; metabolite	0	0		low	0	0	0	0
jaspamide b	0	cyclodepsipeptide; organobromine compound	animal metabolite; antineoplastic agent; marine metabolite	0	0		low	0	0	0	0
ossamycin	0	cyclic hemiketal; macrolide antibiotic; organic heterotetracyclic compound; secondary alcohol; spiroketal; tertiary alcohol	antineoplastic agent; bacterial metabolite	0	0		low	0	0	0	0
nigranoic acid	0	dicarboxylic acid; tetracyclic triterpenoid	antineoplastic agent; HIV-1 reverse transcriptase inhibitor; metabolite	0	0		low	0	0	0	0
esculeoside a	0	azaspiro compound; oxaspiro compound; saponin; steroid alkaloid; steroid saponin	antineoplastic agent; metabolite	0	0		low	0	0	0	0
azadirone	0	acetate ester; cyclic terpene ketone; furans; limonoid; tetracyclic triterpenoid	antineoplastic agent; antiplasmodial drug; plant metabolite	0	0		low	0	0	0	0
iejimalide b	0	ether; formamides; macrolide	antineoplastic agent; marine metabolite	0	0		low	0	0	0	0
migrastatin	0	ether; macrolide antibiotic; piperidones; secondary alcohol	antineoplastic agent; metabolite	0	0		low	0	0	0	0
cembra-2,7,11-triene-4,6-diol	0	cembrane diterpenoid	antineoplastic agent	0	0		low	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	0	polyphenol; xanthones	anti-inflammatory agent; antineoplastic agent; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; metabolite	0	0		low	0	0	0	0
regorafenib	0	(trifluoromethyl)benzenes; aromatic ether; monochlorobenzenes; monofluorobenzenes; phenylureas; pyridinecarboxamide	antineoplastic agent; hepatotoxic agent; tyrosine kinase inhibitor	0	0		low	0	0	0	0
at 7867	0	monochlorobenzenes; piperidines; pyrazoles	antineoplastic agent; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor	0	0		low	0	0	0	0
ym 155	0	organic bromide salt	antineoplastic agent; apoptosis inducer; survivin suppressant	0	0		low	0	0	0	0
bielschowskysin	0	acetate ester; cyclic acetal; diterpenoid; gamma-lactone; organic heterohexacyclic compound	antimalarial; antineoplastic agent; metabolite	0	0		low	0	0	0	0
erastin	0	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
abt-737	0	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
brivanib	0	aromatic ether; diether; fluoroindole; pyrrolotriazine; secondary alcohol	angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; drug metabolite; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; fibroblast growth factor receptor antagonist	0	0		low	0	0	0	0
rx-3117	0	organofluorine compound; primary allylic alcohol; triol	antimetabolite; antineoplastic agent; apoptosis inducer; DNA synthesis inhibitor; prodrug	0	0		low	0	0	0	0
ascochlorin	0	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
spiculoic acid a	0	carbobicyclic compound; cyclic ketone; oxo monocarboxylic acid; styrenes	antineoplastic agent; metabolite	0	0		low	0	0	0	0
N(2)-([biphenyl]-4-ylsulfonyl)-N-hydroxy-N(2)-isopropoxy-D-valinamide	0	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
at 7519	0	dichlorobenzene; piperidines; pyrazoles; secondary carboxamide	antineoplastic agent; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor	0	0		low	0	0	0	0
ym 216391	0	1,3-oxazoles; 1,3-thiazoles; azamacrocycle; benzenes; heterodetic cyclic peptide	antineoplastic agent; bacterial metabolite	0	0		low	0	0	0	0
marizomib	0	beta-lactone; gamma-lactam; organic heterobicyclic compound; organochlorine compound; salinosporamide	antineoplastic agent; proteasome inhibitor	0	0		low	0	0	0	0
er-086526	0	cyclic ketal; cyclic ketone; macrocycle; polycyclic ether; polyether; primary amino compound	antineoplastic agent; microtubule-destabilising agent	0	0		low	0	0	0	0
obolactone	0	2-pyranones; 4-pyranones	antineoplastic agent; plant metabolite	0	0		low	0	0	0	0
episilvestrol	0	dioxanes; ether; methyl ester; organic heterotricyclic compound	antineoplastic agent; metabolite	0	0		low	0	0	0	0
abt 869	0	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
azd 1152	0	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
pf 00299804	0	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
ki11502	0	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
carfilzomib	0	epoxide; morpholines; tetrapeptide	antineoplastic agent; proteasome inhibitor	0	0		low	0	0	0	0
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine	0	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
idelalisib	0	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
crizotinib	0	3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine	antineoplastic agent; biomarker; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	0	0		low	0	0	0	0
zstk474	0	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
trametinib	0	acetamides; aromatic amine; cyclopropanes; organofluorine compound; organoiodine compound; pyridopyrimidine; ring assembly	anticoronaviral agent; antineoplastic agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor; geroprotector	0	0		low	0	0	0	0
lyoniresinol	0	dimethoxybenzene; lignan; polyphenol; primary alcohol; tetralins	antineoplastic agent; metabolite	0	0		low	0	0	0	0
GDC-0879	0	indanes; ketoxime; primary alcohol; pyrazoles; pyridines	antineoplastic agent; B-Raf inhibitor	0	0		low	0	0	0	0
physalin b	0	enone; lactone; organic heteroheptacyclic compound; physalin	antimalarial; antimicrobial agent; antineoplastic agent	0	0		low	0	0	0	0
amrubicinol	0	diastereoisomeric mixture; quinone; secondary alcohol; tetracenes	antineoplastic agent; apoptosis inducer; topoisomerase II inhibitor	0	0		low	0	0	0	0
silvestrol	0	dioxanes; ether; methyl ester; organic heterotricyclic compound	antineoplastic agent; metabolite	0	0		low	0	0	0	0
at 13387	0	benzamides; isoindoles; N-alkylpiperazine; resorcinols; tertiary carboxamide	antineoplastic agent; Hsp90 inhibitor	0	0		low	0	0	0	0
cytotrienin a	0	cyclopropanecarboxylate ester; ether; hydroquinones; lactam; macrocycle; secondary alcohol	antibacterial agent; antimicrobial agent; antineoplastic agent; apoptosis inducer; metabolite	0	0		low	0	0	0	0
dactolisib	0	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
bgt226	0	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
2'-methoxykurarinone	0	4'-hydroxyflavanones; dihydroxyflavanone; dimethoxyflavanone	antineoplastic agent; metabolite	0	0		low	0	0	0	0
gedunin	0	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
monascin	0	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
monascorubrin	0	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
5,7-dihydroxy-2-methyl-8-(4-(3-hydroxy-1-methyl)-piperidinyl)-4h-1-benzopyran-4-one	0	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
SYC-435	0	benzenes; cyclic hydroxamic acid; pyridone	antineoplastic agent; EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor	0	0		low	0	0	0	0
ligstroside	0	beta-D-glucoside; diester; methyl ester; phenols; pyrans; secoiridoid glycoside	antineoplastic agent; plant metabolite	0	0		low	0	0	0	0
mogrol	0	hydroxy seco-steroid; tetracyclic triterpenoid	antineoplastic agent	0	0		low	0	0	0	0
simalikalactone D	0	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
4-methyl-5-pentylbenzene-1,3-diol	0	resorcinols	antineoplastic agent	0	0		low	0	0	0	0
mdv 3100	0	(trifluoromethyl)benzenes; benzamides; imidazolidinone; monofluorobenzenes; nitrile; thiocarbonyl compound	androgen antagonist; antineoplastic agent	0	0		low	0	0	0	0
azd 1152-hqpa	0	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
adonixanthin	0	carotenone; cyclic ketone; secondary alcohol	algal metabolite; animal metabolite; antineoplastic agent; bacterial metabolite; marine metabolite; plant metabolite	0	0		low	0	0	0	0
schweinfurthin g	0	cyclic ether; organic heterotricyclic compound; resorcinols; stilbenoid	antineoplastic agent; metabolite	0	0		low	0	0	0	0
abarelix	0	polypeptide	antineoplastic agent; hormone antagonist	0	0		low	0	0	0	0
forapin	0	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
gastrin 17	0	gastrin	antineoplastic agent	0	0		low	0	0	0	0
gdc-0973	0	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
buparlisib	0	aminopyridine; aminopyrimidine; morpholines; organofluorine compound	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor	0	0		low	0	0	0	0
tubocapsanolide a	0	4-hydroxy steroid; delta-lactone; enone; epoxy steroid; ergostanoid; secondary alcohol; withanolide	antineoplastic agent; NF-kappaB inhibitor	0	0		low	0	0	0	0
ro5126766	0	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
pevonedistat	0	cyclopentanols; indanes; pyrrolopyrimidine; secondary amino compound; sulfamidate	antineoplastic agent; apoptosis inducer	0	0		low	0	0	0	0
tg101209	0	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
gsk690693	0	1,2,5-oxadiazole; acetylenic compound; aromatic amine; aromatic ether; imidazopyridine; piperidines; primary amino compound; tertiary alcohol	antineoplastic agent; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor	0	0		low	0	0	0	0
cnf 2024	0	2-aminopurines; aromatic ether; organochlorine compound; pyridines	antineoplastic agent; Hsp90 inhibitor	0	0		low	0	0	0	0
ku 0063794	0	benzyl alcohols; monomethoxybenzene; morpholines; pyridopyrimidine; tertiary amino compound	antineoplastic agent; mTOR inhibitor	0	0		low	0	0	0	0
respirantin	0	benzamides; cyclodepsipeptide; formamides; phenols	antimicrobial agent; antineoplastic agent; metabolite	0	0		low	0	0	0	0
sm 164	0	benzenes; organic heterobicyclic compound; secondary carboxamide; triazoles	antineoplastic agent; apoptosis inducer; radiosensitizing agent	0	0		low	0	0	0	0
berkeleydione	0	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
lucidenic acid n	0	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
bromophycolide a	0	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
nnc 55-0396	0	hydrochloride	angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; neuroprotective agent; potassium channel blocker; T-type calcium channel blocker	0	0		low	0	0	0	0
meclofenamate sodium anhydrous	0	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
brequinar sodium	0	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
borrelidin	0	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
olaparib	0	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
plx 4720	0	aromatic ketone; difluorobenzene; organochlorine compound; pyrrolopyridine; sulfonamide	antineoplastic agent; B-Raf inhibitor	0	0		low	0	0	0	0
lcl161	0	1,3-thiazoles; aromatic ketone; L-alanine derivative; monofluorobenzenes; N-acylpyrrolidine	antineoplastic agent; apoptosis inducer	0	0		low	0	0	0	0
aspergillide b	0	bridged compound; cyclic ether; macrolide; secondary alcohol	antineoplastic agent; Aspergillus metabolite	0	0		low	0	0	0	0
tenovin-6	0	monocarboxylic acid amide; tertiary amino compound; thioureas	antineoplastic agent; p53 activator; Sir2 inhibitor	0	0		low	0	0	0	0
lde225	0	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
gdc 0449	0	benzamides; monochlorobenzenes; pyridines; sulfone	antineoplastic agent; Hedgehog signaling pathway inhibitor; SMO receptor antagonist; teratogenic agent	0	0		low	0	0	0	0
bms 754807	0	pyrazoles; pyridines; pyrrolidines; pyrrolotriazine	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	0	0		low	0	0	0	0
marinopyrrole a	0	aromatic ketone; organochlorine compound; phenols; pyrroles	antibacterial agent; antimicrobial agent; antineoplastic agent; bacterial metabolite; marine metabolite	0	0		low	0	0	0	0
delanzomib	0	C-terminal boronic acid peptide; phenylpyridine; secondary alcohol; threonine derivative	antineoplastic agent; apoptosis inducer; proteasome inhibitor	0	0		low	0	0	0	0
grassypeptolide	0	cyclodepsipeptide; macrocycle	antineoplastic agent; metabolite	0	0		low	0	0	0	0
pci 32765	0	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
ponatinib	0	(trifluoromethyl)benzenes; acetylenic compound; benzamides; imidazopyridazine; N-methylpiperazine	antineoplastic agent; tyrosine kinase inhibitor	0	0		low	0	0	0	0
AMG-208	0	aromatic ether; quinolines; triazolopyridazine	antineoplastic agent; c-Met tyrosine kinase inhibitor	0	0		low	0	0	0	0
sch772984	0	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
papuamide b	0	cyclodepsipeptide; olefinic compound; secondary alcohol; tertiary alcohol	anti-HIV-1 agent; antineoplastic agent; marine metabolite	0	0		low	0	0	0	0
antroquinonol d	0	enol ether; enone; secondary alcohol	antineoplastic agent; fungal metabolite	0	0		low	0	0	0	0
quizartinib	0	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
6-methoxyspirotryprostatin b	0	aromatic ether; azaspiro compound; indole alkaloid; indolones	antineoplastic agent; Aspergillus metabolite	0	0		low	0	0	0	0
PP121	0	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
niraparib	0	benzenes; indazoles; piperidines; primary carboxamide	antineoplastic agent; EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor	0	0		low	0	0	0	0
niraparib	0	2-[4-(piperidin-3-yl)phenyl]-2H-indazole-7-carboxamide	antineoplastic agent; apoptosis inducer; EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor; radiosensitizing agent	0	0		low	0	0	0	0
navitoclax	0	aryl sulfide; monochlorobenzenes; morpholines; N-sulfonylcarboxamide; organofluorine compound; piperazines; secondary amino compound; sulfone; tertiary amino compound	antineoplastic agent; apoptosis inducer; B-cell lymphoma 2 inhibitor	0	0		low	0	0	0	0
lucitanib	0	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
chondramide c	0	chondramide; indoles; phenols	antineoplastic agent; bacterial metabolite	0	0		low	0	0	0	0
n-(cyanomethyl)-4-(2-((4-(4-morpholinyl)phenyl)amino)-4-pyrimidinyl)benzamide	0	aminopyrimidine; benzamides; morpholines; nitrile; secondary amino compound; tertiary amino compound	anti-anaemic agent; antineoplastic agent; apoptosis inducer; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor	0	0		low	0	0	0	0
cetrorelix	0	oligopeptide	antineoplastic agent; GnRH antagonist	0	0		low	0	0	0	0
histrelin	0	oligopeptide	antineoplastic agent; gonadotropin releasing hormone agonist	0	0		low	0	0	0	0
cabozantinib	0	aromatic ether; dicarboxylic acid diamide; organofluorine compound; quinolines	antineoplastic agent; tyrosine kinase inhibitor	0	0		low	0	0	0	0
salvileucalin b	0	bridged compound; diterpenoid; furans; gamma-lactone	antineoplastic agent; metabolite	0	0		low	0	0	0	0
incb-018424	0	nitrile; pyrazoles; pyrrolopyrimidine	antineoplastic agent; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor	0	0		low	0	0	0	0
poziotinib	0	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
asp3026	0	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
entrectinib	0	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
pexidartinib	0	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
TAK-580	0	1,3-thiazolecarboxamide; aminopyrimidine; chloropyridine; organofluorine compound; pyrimidinecarboxamide; secondary carboxamide	antineoplastic agent; apoptosis inducer; B-Raf inhibitor	0	0		low	0	0	0	0
glasdegib	0	benzimidazoles; nitrile; phenylureas; piperidines	antineoplastic agent; Hedgehog signaling pathway inhibitor; SMO receptor antagonist	0	0		low	0	0	0	0
gsk 2126458	0	aromatic ether; difluorobenzene; pyridazines; pyridines; quinolines; sulfonamide	anticoronaviral agent; antineoplastic agent; autophagy inducer; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; mTOR inhibitor; radiosensitizing agent	0	0		low	0	0	0	0
ixazomib	0	benzamides; boronic acids; dichlorobenzene; glycine derivative	antineoplastic agent; apoptosis inducer; drug metabolite; orphan drug; proteasome inhibitor	0	0		low	0	0	0	0
cx 5461	0	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
(5-(2,4-bis((3s)-3-methylmorpholin-4-yl)pyrido(2,3-d)pyrimidin-7-yl)-2-methoxyphenyl)methanol	0	benzyl alcohols; morpholines; pyridopyrimidine; tertiary amino compound	antineoplastic agent; apoptosis inducer; mTOR inhibitor	0	0		low	0	0	0	0
plx4032	2	aromatic ketone; difluorobenzene; monochlorobenzenes; pyrrolopyridine; sulfonamide	antineoplastic agent; B-Raf inhibitor	2013	2020	7.5	low	0	0	2	0
GDC-0623	0	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
INDY	0	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
7,8-dihydroxyflavanone	0	dihydroxyflavanone	antineoplastic agent; metabolite	0	0		low	0	0	0	0
dabrafenib	0	1,3-thiazoles; aminopyrimidine; organofluorine compound; sulfonamide	anticoronaviral agent; antineoplastic agent; B-Raf inhibitor	0	0		low	0	0	0	0
cblc137	0	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
2,3-dihydro-3beta-O-sulfate withaferin A	0	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
leachianone a	0	4'-hydroxyflavanones; monomethoxyflavanone; trihydroxyflavanone	antimalarial; antineoplastic agent; metabolite	0	0		low	0	0	0	0
thiopental sodium	0	organochlorine compound; piperazines; pyrimidines	antineoplastic agent; tyrosine kinase inhibitor	0	0		low	0	0	0	0
EG00229	0	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
jadomycin b	0	glycoside; jadomycin; organic heteropentacyclic compound	antibacterial agent; antineoplastic agent; apoptosis inducer; Aurora kinase inhibitor; bacterial metabolite	0	0		low	0	0	0	0
tak-632	0	(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
chondramide a	0	chondramide; indoles; phenols	antineoplastic agent; bacterial metabolite	0	0		low	0	0	0	0
englerin a	0	cinnamate ester; glycolate ester; guaiane sesquiterpenoid	antineoplastic agent; metabolite	0	0		low	0	0	0	0
lrrk2-in1	0	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
jq1 compound	0	carboxylic ester; organochlorine compound; tert-butyl ester; thienotriazolodiazepine	angiogenesis inhibitor; anti-inflammatory agent; antineoplastic agent; apoptosis inducer; bromodomain-containing protein 4 inhibitor; cardioprotective agent; ferroptosis inducer	0	0		low	0	0	0	0
ML-210	0	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
eurycomanone	0	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
gilteritinib	0	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
alectinib	0	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
ML240	0	aromatic amine; aromatic ether; benzimidazoles; primary amino compound; quinazolines; secondary amino compound	antineoplastic agent	0	0		low	0	0	0	0
torin 1	0	N-acylpiperazine; N-arylpiperazine; organofluorine compound; pyridoquinoline; quinolines	antineoplastic agent; mTOR inhibitor	0	0		low	0	0	0	0
abt-199	0	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
physalin f	0	enone; epoxy steroid; lactone; physalin	antileishmanial agent; antimalarial; antineoplastic agent; apoptosis inducer; immunosuppressive agent	0	0		low	0	0	0	0
xl765	0	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
DMH1	0	aromatic ether; pyrazolopyrimidine; quinolines	antineoplastic agent; bone morphogenetic protein receptor antagonist; protein kinase inhibitor	0	0		low	0	0	0	0
torin 2	0	aminopyridine; organofluorine compound; primary amino compound; pyridoquinoline	antineoplastic agent; mTOR inhibitor	0	0		low	0	0	0	0
oligomycin a	0	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
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-(4-(4-ethylpiperazin-1-yl)-phenylamino)pyrimidin-4-yl)-1-methylurea	0	aminopyrimidine; dichlorobenzene; N-alkylpiperazine; N-arylpiperazine; phenylureas	antineoplastic agent; fibroblast growth factor receptor antagonist	0	0		low	0	0	0	0
3alpha,12alpha-dihydroxy-4alpha-methylergosta-8,24(28)-dien-7,11-dione-26-oic acid	0	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
3alpha-hydroxy-4alpha-methylergosta-8,24(28)-dien-7,11-dione-26-oic acid	0	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
chir 98014	0	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
gsk2656157	0	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
n-(2-(5-methoxy-2-oxo-2,3-dihydro-1h-indol-3-yl)ethyl)acetamide	0	acetamides; hydroxyindoles; tryptamines	antineoplastic agent; apoptosis inducer; plant metabolite	0	0		low	0	0	0	0
coumermycin	0	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
lfm a13	0	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
AZD3463	0	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
calicheamicin gamma(1)i	0	calicheamicin; enediyne antibiotic; organoiodine compound	antineoplastic agent; metabolite	0	0		low	0	0	0	0
asperfuranone	0	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
ceritinib	0	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
pelabresib	0	monochlorobenzenes; organic heterotricyclic compound; primary carboxamide	antineoplastic agent; bromodomain-containing protein 4 inhibitor	0	0		low	0	0	0	0
MK-8353	0	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
gsk2879552	0	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
ssr128129e	0	organic sodium salt	antineoplastic agent; fibroblast growth factor receptor antagonist	0	0		low	0	0	0	0
aspergillide a	0	bridged compound; cyclic ether; macrolide; secondary alcohol	antineoplastic agent; Aspergillus metabolite	0	0		low	0	0	0	0
capilliposide b	0	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
brasilicardin a	0	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
surfactin A	0	cyclodepsipeptide; lipopeptide antibiotic; macrocyclic lactone	antibacterial agent; antifungal agent; antineoplastic agent; antiviral agent; metabolite; surfactant	0	0		low	0	0	0	0
acp-196	0	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
gsk343	0	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
myriaporone 3	0	beta-hydroxy ketone; epoxide; lactol; oxanes; primary alcohol; secondary alcohol	antineoplastic agent; metabolite	0	0		low	0	0	0	0
GSK1059615	0	pyridines; quinolines; thiazolidinone	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor	0	0		low	0	0	0	0
osimertinib	0	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
ivosidenib	0	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
phleomycin d1	0	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
ly3009120	0	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
pf-06463922	0	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
as 1842856	0	organofluorine compound; primary amino compound; quinolinemonocarboxylic acid; quinolone; secondary amino compound; tertiary amino compound	anti-obesity agent; antineoplastic agent; apoptosis inducer; autophagy inhibitor; forkhead box protein O1 inhibitor; hypoglycemic agent	0	0		low	0	0	0	0
physalin d	0	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
acarbose	0	chondramide; indoles; organochlorine compound; phenols	antineoplastic agent; bacterial metabolite	0	0		low	0	0	0	0
sr9243	0	bromobenzenes; sulfonamide; sulfone	antineoplastic agent; apoptosis inducer; liver X receptor inverse agonist	0	0		low	0	0	0	0
CCT251545	0	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
ldc4297	0	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
hg-9-91-01	0	aminopyrimidine; dimethoxybenzene; N-alkylpiperazine; N-arylpiperazine; phenylureas; secondary amino compound	antineoplastic agent; salt-inducible kinase 2 inhibitor	0	0		low	0	0	0	0
cigb-300	0	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
chondramide d	0	chondramide; indoles; phenols	antineoplastic agent; bacterial metabolite	0	0		low	0	0	0	0
bassianolide	0	cyclodepsipeptide; cyclooctadepsipeptide	antineoplastic agent; fungal metabolite; insecticide	0	0		low	0	0	0	0
enasidenib	0	1,3,5-triazines; aminopyridine; aromatic amine; organofluorine compound; secondary amino compound; tertiary alcohol	antineoplastic agent; EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor	0	0		low	0	0	0	0
BDA-366	0	anthraquinone; epoxide; secondary alcohol; secondary amino compound; tertiary amino compound	antineoplastic agent; apoptosis inducer	0	0		low	0	0	0	0
ebc-46	0	diester; diterpenoid; organic heteropentacyclic compound; phorbol ester	antineoplastic agent; plant metabolite; protein kinase C agonist	0	0		low	0	0	0	0
THZ531	0	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
can 508	0	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
levoleucovorin	0	5-formyltetrahydrofolic acid	antineoplastic agent; metabolite	0	0		low	0	0	0	0
rifampin	1	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	2017	2017	7.0	low	0	0	1	0
azaguanine	0	nucleobase analogue; triazolopyrimidines	antimetabolite; antineoplastic agent; EC 2.4.2.1 (purine-nucleoside phosphorylase) inhibitor	0	0		low	0	0	0	0
pemetrexed	0	N-acyl-L-glutamic acid; pyrrolopyrimidine	antimetabolite; antineoplastic agent; EC 1.5.1.3 (dihydrofolate reductase) inhibitor; EC 2.1.1.45 (thymidylate synthase) inhibitor; EC 2.1.2.2 (phosphoribosylglycinamide formyltransferase) inhibitor	0	0		low	0	0	0	0
tirapazamine	0	aromatic amine; benzotriazines; N-oxide	antibacterial agent; antineoplastic agent; apoptosis inducer	0	0		low	0	0	0	0
pyrazofurin	0	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
MMP-9-IN-1	0	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
hydrazinocurcumin	0	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
9-arabinofuranosylguanine	0	beta-D-arabinoside; purine nucleoside	antineoplastic agent; DNA synthesis inhibitor	0	0		low	0	0	0	0
cerulomycin	0	aldoxime; aromatic ether; bipyridines; pyridine alkaloid	antineoplastic agent; bacterial metabolite; marine metabolite	0	0		low	0	0	0	0
undecylprodigiosin	0	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
ver 52296	0	aromatic amide; isoxazoles; monocarboxylic acid amide; morpholines; resorcinols	angiogenesis inhibitor; antineoplastic agent; Hsp90 inhibitor	0	0		low	0	0	0	0
2-hydroxy-3-(5-((morpholin-4-yl)methyl)pyridin-2-yl)-1h-indole-5-carbonitrile	0	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
XL413	0	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
pp242	0	aromatic amine; biaryl; hydroxyindoles; phenols; primary amino compound; pyrazolopyrimidine	antineoplastic agent; mTOR inhibitor	0	0		low	0	0	0	0
marineosin a	0	azaspiro compound; ether; macrocycle; oxaspiro compound; pyrroles	antineoplastic agent; metabolite	0	0		low	0	0	0	0
marineosin b	0	azaspiro compound; ether; macrocycle; oxaspiro compound; pyrroles	antineoplastic agent; metabolite	0	0		low	0	0	0	0
ARS-1620	0	quinazolines	antineoplastic agent; antiviral agent; inhibitor	0	0		low	0	0	0	0
sotorasib	0	acrylamides; methylpyridines; monofluorobenzenes; N-acylpiperazine; phenols; pyridopyrimidine; tertiary amino compound; tertiary carboxamide	antineoplastic agent	0	0		low	0	0	0	0
asiatic acid	0	monocarboxylic acid; pentacyclic triterpenoid; triol	angiogenesis modulating agent; metabolite	0	0		low	0	0	0	0
proanthocyanidin a2	0	hydroxyflavan; proanthocyanidin	angiogenesis modulating agent; anti-HIV agent; antioxidant; metabolite	0	0		low	0	0	0	0
5,7-dihydroxy-3-(3-hydroxy-4-methoxybenzyl)-6-methoxychroman-4-one	0	aromatic ether; homoisoflavonoid; polyphenol	angiogenesis modulating agent; plant metabolite	0	0		low	0	0	0	0

Substance	Studies	Classes	Roles	First Year	Last Year	Average Age	Relationship Strength	Trials	2000's	2010's	post-2020
4-(dimethylamino)-n-(7-(hydroxyamino)-7-oxoheptyl)benzamide	0	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
vorinostat	59	dicarboxylic acid diamide; hydroxamic acid	antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor	2007	2021	9.8	low	2	9	49	1
trichostatin a	0	antibiotic antifungal agent; hydroxamic acid; trichostatin	bacterial metabolite; EC 3.5.1.98 (histone deacetylase) inhibitor; geroprotector	0	0		low	0	0	0	0
belinostat	0	hydroxamic acid; olefinic compound; sulfonamide	antineoplastic agent; EC 3.5.1.98 (histone deacetylase) inhibitor	0	0		low	0	0	0	0
mocetinostat	0	aminopyrimidine; benzamides; pyridines; secondary amino compound; secondary carboxamide; substituted aniline	antineoplastic agent; apoptosis inducer; autophagy inducer; cardioprotective agent; EC 3.5.1.98 (histone deacetylase) inhibitor; hepatotoxic agent	0	0		low	0	0	0	0
bl1521	0	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
tubastatin a	0	hydroxamic acid; pyridoindole; tertiary amino compound	EC 3.5.1.98 (histone deacetylase) inhibitor	0	0		low	0	0	0	0
pracinostat	0	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
meclofenamic acid	0	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
n(1), n(12)-diethylspermine	0	polyazaalkane; secondary amino compound; substituted spermine; tetramine	antineoplastic agent	0	0		low	0	0	0	0
pd 158780	0	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
plerixafor	0	azacycloalkane; azamacrocycle; benzenes; crown amine; secondary amino compound; tertiary amino compound	anti-HIV agent; antineoplastic agent; C-X-C chemokine receptor type 4 antagonist; immunological adjuvant	0	0		low	0	0	0	0
marimastat	0	hydroxamic acid; secondary carboxamide	antineoplastic agent; matrix metalloproteinase inhibitor	0	0		low	0	0	0	0
gefitinib	1	aromatic ether; monochlorobenzenes; monofluorobenzenes; morpholines; quinazolines; secondary amino compound; tertiary amino compound	antineoplastic agent; epidermal growth factor receptor antagonist	2017	2017	7.0	low	0	0	1	0
nsc 224070	0	1,4-benzoquinones; aziridines; enamine; primary alcohol; secondary amino compound	alkylating agent; antineoplastic agent	0	0		low	0	0	0	0
ilomastat	0	hydroxamic acid; L-tryptophan derivative; N-acyl-amino acid	anti-inflammatory agent; antibacterial agent; antineoplastic agent; EC 3.4.24.24 (gelatinase A) inhibitor; neuroprotective agent	0	0		low	0	0	0	0
vatalanib	0	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
actinodaphine	0	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
erlotinib	0	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
2-(4-morpholinoanilino)-6-cyclohexylaminopurine	0	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
demecolcine	0	alkaloid; secondary amino compound	antineoplastic agent; microtubule-destabilising agent	0	0		low	0	0	0	0
prinomastat	0	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
s 1033	0	(trifluoromethyl)benzenes; imidazoles; pyridines; pyrimidines; secondary amino compound; secondary carboxamide	anticoronaviral agent; antineoplastic agent; tyrosine kinase inhibitor	0	0		low	0	0	0	0
dasatinib	4	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	2006	2022	8.2	low	0	1	2	1
tranilast	0	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
palbociclib	0	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
batimastat	0	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
tanespimycin	0	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
pd 0325901	0	difluorobenzene; hydroxamic acid ester; monofluorobenzenes; organoiodine compound; propane-1,2-diols; secondary amino compound	antineoplastic agent; EC 2.7.12.2 (mitogen-activated protein kinase kinase) inhibitor	0	0		low	0	0	0	0
zm 447439	0	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
rucaparib	0	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
sch 51344	0	aromatic amine; aromatic ether; primary alcohol; pyrazoloquinoline; secondary amino compound	antineoplastic agent	0	0		low	0	0	0	0
avenanthramide b	0	amidobenzoic acid; cinnamamides; monohydroxybenzoic acid; monomethoxybenzene; phenols; secondary carboxamide	antineoplastic agent; apoptosis inducer; phytoalexin	0	0		low	0	0	0	0
azd 6244	0	benzimidazoles; bromobenzenes; hydroxamic acid ester; monochlorobenzenes; organofluorine compound; secondary amino compound	anticoronaviral agent; antineoplastic agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor	0	0		low	0	0	0	0
binimetinib	0	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
saracatinib	0	aromatic ether; benzodioxoles; diether; N-methylpiperazine; organochlorine compound; oxanes; quinazolines; secondary amino compound	anticoronaviral agent; antineoplastic agent; apoptosis inducer; autophagy inducer; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor; radiosensitizing agent	0	0		low	0	0	0	0
abt-737	0	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
N(2)-([biphenyl]-4-ylsulfonyl)-N-hydroxy-N(2)-isopropoxy-D-valinamide	0	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
azd 1152	0	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
pf 00299804	0	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
idelalisib	0	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
azd 1152-hqpa	0	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
gdc-0973	0	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
pevonedistat	0	cyclopentanols; indanes; pyrrolopyrimidine; secondary amino compound; sulfamidate	antineoplastic agent; apoptosis inducer	0	0		low	0	0	0	0
tg101209	0	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
navitoclax	0	aryl sulfide; monochlorobenzenes; morpholines; N-sulfonylcarboxamide; organofluorine compound; piperazines; secondary amino compound; sulfone; tertiary amino compound	antineoplastic agent; apoptosis inducer; B-cell lymphoma 2 inhibitor	0	0		low	0	0	0	0
n-(cyanomethyl)-4-(2-((4-(4-morpholinyl)phenyl)amino)-4-pyrimidinyl)benzamide	0	aminopyrimidine; benzamides; morpholines; nitrile; secondary amino compound; tertiary amino compound	anti-anaemic agent; antineoplastic agent; apoptosis inducer; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor	0	0		low	0	0	0	0
poziotinib	0	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
asp3026	0	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
entrectinib	0	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
pexidartinib	0	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
GDC-0623	0	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
cblc137	0	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
lrrk2-in1	0	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
gilteritinib	0	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
ML240	0	aromatic amine; aromatic ether; benzimidazoles; primary amino compound; quinazolines; secondary amino compound	antineoplastic agent	0	0		low	0	0	0	0
chir 98014	0	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
AZD3463	0	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
ceritinib	0	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
gsk2879552	0	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
osimertinib	0	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
ly3009120	0	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
as 1842856	0	organofluorine compound; primary amino compound; quinolinemonocarboxylic acid; quinolone; secondary amino compound; tertiary amino compound	anti-obesity agent; antineoplastic agent; apoptosis inducer; autophagy inhibitor; forkhead box protein O1 inhibitor; hypoglycemic agent	0	0		low	0	0	0	0
ldc4297	0	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
hg-9-91-01	0	aminopyrimidine; dimethoxybenzene; N-alkylpiperazine; N-arylpiperazine; phenylureas; secondary amino compound	antineoplastic agent; salt-inducible kinase 2 inhibitor	0	0		low	0	0	0	0
enasidenib	0	1,3,5-triazines; aminopyridine; aromatic amine; organofluorine compound; secondary amino compound; tertiary alcohol	antineoplastic agent; EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor	0	0		low	0	0	0	0
BDA-366	0	anthraquinone; epoxide; secondary alcohol; secondary amino compound; tertiary amino compound	antineoplastic agent; apoptosis inducer	0	0		low	0	0	0	0
THZ531	0	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

Substance	Studies	Classes	Roles	First Year	Last Year	Average Age	Relationship Strength	2000's	2010's	post-2020
butyric acid	1	fatty acid 4:0; straight-chain saturated fatty acid	human urinary metabolite; Mycoplasma genitalium metabolite	2022	2022	2.0	low	0	0	1
niacinamide	1	pyridine alkaloid; pyridinecarboxamide; vitamin B3	anti-inflammatory agent; antioxidant; cofactor; EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor; EC 3.5.1.98 (histone deacetylase) inhibitor; Escherichia coli metabolite; geroprotector; human urinary metabolite; metabolite; mouse metabolite; neuroprotective agent; Saccharomyces cerevisiae metabolite; Sir2 inhibitor	2017	2017	7.0	low	0	1	0
verapamil	3	aromatic ether; nitrile; polyether; tertiary amino compound		2018	2021	4.7	low	0	2	1
chloroquine	2	aminoquinoline; organochlorine compound; secondary amino compound; tertiary amino compound	anticoronaviral agent; antimalarial; antirheumatic drug; autophagy inhibitor; dermatologic drug	2018	2020	5.0	low	0	2	0
ci 994	3	acetamides; benzamides; substituted aniline	antineoplastic agent; EC 3.5.1.98 (histone deacetylase) inhibitor	2010	2020	8.7	low	1	2	0
indibulin	1			2019	2019	5.0	low	0	1	0
valproic acid	4	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	2011	2022	6.5	low	0	3	1
4-(dimethylamino)-n-(7-(hydroxyamino)-7-oxoheptyl)benzamide	4	benzamides; hydroxamic acid; secondary carboxamide; tertiary amino compound	antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor	2017	2021	5.2	high	0	3	1
mebendazole	1	aromatic ketone; benzimidazoles; carbamate ester	antinematodal drug; microtubule-destabilising agent; tubulin modulator	2021	2021	3.0	low	0	0	1
meclofenamic acid	1	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	2020	2020	4.0	low	0	1	0
midazolam	1	imidazobenzodiazepine; monofluorobenzenes; organochlorine compound	anticonvulsant; antineoplastic agent; anxiolytic drug; apoptosis inducer; central nervous system depressant; GABAA receptor agonist; general anaesthetic; muscle relaxant; sedative	2018	2018	6.0	low	0	1	0
entinostat	16	benzamides; carbamate ester; primary amino compound; pyridines; substituted aniline	antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor	2008	2022	8.3	low	3	12	1
oxamniquine	1	aromatic primary alcohol; C-nitro compound; quinolines; secondary amino compound		2017	2017	7.0	low	0	1	0
aminosalicylic acid	1	aminobenzoic acid; phenols	antitubercular agent	2020	2020	4.0	low	0	1	0
pentamidine	1	aromatic ether; carboxamidine; diether	anti-inflammatory agent; antifungal agent; calmodulin antagonist; chemokine receptor 5 antagonist; EC 2.3.1.48 (histone acetyltransferase) inhibitor; NMDA receptor antagonist; S100 calcium-binding protein B inhibitor; trypanocidal drug; xenobiotic	2015	2015	9.0	low	0	1	0
prazosin	1	aromatic ether; furans; monocarboxylic acid amide; piperazines; quinazolines	alpha-adrenergic antagonist; antihypertensive agent; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor	2019	2019	5.0	low	0	1	0
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	2019	2019	5.0	low	0	1	0
pyroxamide	1	aromatic amide		2010	2010	14.0	low	1	0	0
suberoyl bis-hydroxamic acid	2	hydroxamic acid		2010	2017	10.5	low	1	1	0
scriptaid	5	isoquinolines		2010	2020	7.8	low	1	4	0
4-phenylbutyric acid, sodium salt	1	organic sodium salt	EC 3.5.1.98 (histone deacetylase) inhibitor; geroprotector; neuroprotective agent; orphan drug; prodrug	2022	2022	2.0	low	0	0	1
fenofibrate	2	benzochromenone; delta-lactone; naphtho-alpha-pyrone	platelet aggregation inhibitor; Sir2 inhibitor	2009	2017	11.0	low	1	1	0
vorinostat	38	dicarboxylic acid diamide; hydroxamic acid	antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor	2009	2022	7.4	low	3	31	4
sulfaphenazole	1	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	2021	2021	3.0	low	0	0	1
sulfasalazine	1			2020	2020	4.0	low	0	1	0
terfenadine	1	diarylmethane		2014	2014	10.0	low	0	1	0
thalidomide	1	phthalimides; piperidones		2022	2022	2.0	low	0	0	1
ticlopidine	1	monochlorobenzenes; thienopyridine	anticoagulant; fibrin modulating drug; hematologic agent; P2Y12 receptor antagonist; platelet aggregation inhibitor	2021	2021	3.0	low	0	0	1
vincristine	1	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	2019	2019	5.0	low	0	1	0
methylene blue	1	organic chloride salt	acid-base indicator; antidepressant; antimalarial; antimicrobial agent; antioxidant; cardioprotective agent; EC 1.4.3.4 (monoamine oxidase) inhibitor; EC 3.1.1.8 (cholinesterase) inhibitor; EC 4.6.1.2 (guanylate cyclase) inhibitor; fluorochrome; histological dye; neuroprotective agent; physical tracer	2018	2018	6.0	low	0	1	0
azacitidine	1	N-glycosyl-1,3,5-triazine; nucleoside analogue	antineoplastic agent	2021	2021	3.0	low	0	0	1
benzohydroxamic acid	1			2010	2010	14.0	low	1	0	0
tropolone	1	alpha-hydroxy ketone; cyclic ketone; enol	bacterial metabolite; fungicide; toxin	2020	2020	4.0	low	0	1	0
alpha-naphthoflavone	1	extended flavonoid; naphtho-gamma-pyrone; organic heterotricyclic compound	aryl hydrocarbon receptor agonist; aryl hydrocarbon receptor antagonist; EC 1.14.14.14 (aromatase) inhibitor	2021	2021	3.0	low	0	0	1
2-anthramine	1	anthracenamine		2020	2020	4.0	low	0	1	0
nitroxoline	1	C-nitro compound; monohydroxyquinoline	antifungal agent; antiinfective agent; antimicrobial agent; renal agent	2022	2022	2.0	low	0	0	1
captopril	1	alkanethiol; L-proline derivative; N-acylpyrrolidine; pyrrolidinemonocarboxylic acid	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor	2020	2020	4.0	low	0	1	0
zileuton	1	1-benzothiophenes; ureas	anti-asthmatic drug; EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor; ferroptosis inhibitor; leukotriene antagonist; non-steroidal anti-inflammatory drug	2020	2020	4.0	low	0	1	0
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	2022	2022	2.0	low	0	0	1
ubenimex	1			2017	2017	7.0	low	0	1	0
atovaquone	1	hydroxy-1,2-naphthoquinone		2018	2018	6.0	low	0	1	0
zofenopril	1	aryl sulfide; L-proline derivative; N-acyl-L-amino acid; thioester	anticonvulsant; apoptosis inhibitor; cardioprotective agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; prodrug; vasodilator agent	2020	2020	4.0	low	0	1	0
pyrimidin-2-one beta-ribofuranoside	1	pyrimidine ribonucleosides		2011	2011	13.0	low	0	1	0
indolactam v	1	indoles		2021	2021	3.0	low	0	0	1
pyronaridine	1	aminoquinoline		2018	2018	6.0	low	0	1	0
fingolimod	1	aminodiol; primary amino compound	antineoplastic agent; CB1 receptor antagonist; immunosuppressive agent; prodrug; sphingosine-1-phosphate receptor agonist	2021	2021	3.0	low	0	0	1
tadalafil	1	benzodioxoles; pyrazinopyridoindole	EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor; vasodilator agent	2016	2016	8.0	low	0	1	0
methotrexate	1	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	2019	2019	5.0	low	0	1	0
ml-3000	1			2020	2020	4.0	low	0	1	0
pomalidomide	1	aromatic amine; dicarboximide; isoindoles; piperidones	angiogenesis inhibitor; antineoplastic agent; immunomodulator	2022	2022	2.0	low	0	0	1
docetaxel anhydrous	1	secondary alpha-hydroxy ketone; tetracyclic diterpenoid	antimalarial; antineoplastic agent; photosensitizing agent	2021	2021	3.0	low	0	0	1
moxifloxacin	1	aromatic ether; cyclopropanes; fluoroquinolone antibiotic; pyrrolidinopiperidine; quinolinemonocarboxylic acid; quinolone antibiotic; quinolone	antibacterial drug	2020	2020	4.0	low	0	1	0
cyc 202	1	2,6-diaminopurines	antiviral drug; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor	2019	2019	5.0	low	0	1	0
sorafenib	1	(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	2018	2018	6.0	low	0	1	0
lenalidomide	1	aromatic amine; dicarboximide; isoindoles; piperidones	angiogenesis inhibitor; antineoplastic agent; immunomodulator	2022	2022	2.0	low	0	0	1
N-hydroxy-2-phenylacetamide	1	acetamides		2010	2010	14.0	low	1	0	0
vincaleukoblastine	1	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	2019	2019	5.0	low	0	1	0
arsenic trioxide	1			2021	2021	3.0	medium	0	0	1
dimethyl 2-(2-nitrobenzylidene)malonate	1			2017	2017	7.0	medium	0	1	0
4-[4-(3-methyl-4-nitrophenoxy)butoxy]benzonitrile	1	aromatic ether; C-nitro compound		2017	2017	7.0	medium	0	1	0
wortmannin	1	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	2018	2018	6.0	low	0	1	0
N-[2-(1-azepanyl)-1,3-benzothiazol-6-yl]carbamic acid ethyl ester	1	benzothiazoles		2017	2017	7.0	medium	0	1	0
bortezomib	1	amino acid amide; L-phenylalanine derivative; pyrazines	antineoplastic agent; antiprotozoal drug; protease inhibitor; proteasome inhibitor	2022	2022	2.0	low	0	0	1
nexavar	1	organosulfonate salt		2018	2018	6.0	low	0	1	0
gant 61	1	aminal; dialkylarylamine; pyridines; substituted aniline; tertiary amino compound	antineoplastic agent; apoptosis inducer; glioma-associated oncogene inhibitor; Hedgehog signaling pathway inhibitor	2022	2022	2.0	low	0	0	1
quinidine	1	cinchona alkaloid	alpha-adrenergic antagonist; anti-arrhythmia drug; antimalarial; drug allergen; EC 1.14.13.181 (13-deoxydaunorubicin hydroxylase) inhibitor; EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor; muscarinic antagonist; P450 inhibitor; potassium channel blocker; sodium channel blocker	2021	2021	3.0	low	0	0	1
surfactin c	1	cyclodepsipeptide; lipopeptide antibiotic; macrocyclic lactone	antibacterial agent; antifungal agent; antineoplastic agent; antiviral agent; metabolite; platelet aggregation inhibitor; surfactant	2017	2017	7.0	medium	0	1	0
trichostatin a	17	antibiotic antifungal agent; hydroxamic acid; trichostatin	bacterial metabolite; EC 3.5.1.98 (histone deacetylase) inhibitor; geroprotector	2009	2022	7.6	low	2	13	2
resveratrol	2	resveratrol	antioxidant; phytoalexin; plant metabolite; quorum sensing inhibitor; radical scavenger	2017	2022	4.5	low	0	1	1
decitabine	1	2'-deoxyribonucleoside		2011	2011	13.0	low	0	1	0
12-deoxyphorbol 13-acetate	2	phorbol ester	metabolite	2021	2022	2.5	medium	0	0	2
ketoconazole	1	cis-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine		2021	2021	3.0	low	0	0	1
tolfenamic acid	1	aminobenzoic acid; organochlorine compound; secondary amino compound	EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; EC 2.7.1.33 (pantothenate kinase) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug	2021	2021	3.0	low	0	0	1
s 1033	1	(trifluoromethyl)benzenes; imidazoles; pyridines; pyrimidines; secondary amino compound; secondary carboxamide	anticoronaviral agent; antineoplastic agent; tyrosine kinase inhibitor	2021	2021	3.0	low	0	0	1
omapatrilat	1	dipeptide		2020	2020	4.0	low	0	1	0
rg108	1	indolyl carboxylic acid		2011	2011	13.0	low	0	1	0
digoxin	1	cardenolide glycoside; steroid saponin	anti-arrhythmia drug; cardiotonic drug; EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor; epitope	2021	2021	3.0	low	0	0	1
p5091	1			2022	2022	2.0	low	0	0	1
sirtinol	1	aldimine; benzamides; naphthols	anti-inflammatory agent; EC 3.5.1.98 (histone deacetylase) inhibitor; Sir2 inhibitor	2017	2017	7.0	low	0	1	0
u-11634	1			2017	2017	7.0	medium	0	1	0
pyrvinium	1	quinolinium ion	anthelminthic drug; antineoplastic agent	2021	2021	3.0	low	0	0	1
fenretinide	1	monocarboxylic acid amide; retinoid	antineoplastic agent; antioxidant	2021	2021	3.0	low	0	0	1
palbociclib	1	aminopyridine; aromatic ketone; cyclopentanes; piperidines; pyridopyrimidine; secondary amino compound; tertiary amino compound	antineoplastic agent; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor	2021	2021	3.0	low	0	0	1
romidepsin	2	cyclodepsipeptide; heterocyclic antibiotic; organic disulfide	antineoplastic agent; EC 3.5.1.98 (histone deacetylase) inhibitor	2010	2017	10.5	low	1	1	0
cinnamoylhydroxamic acid	2			2010	2015	11.5	medium	1	1	0
dextromethorphan	1	6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene	antitussive; environmental contaminant; neurotoxin; NMDA receptor antagonist; oneirogen; prodrug; xenobiotic	2018	2018	6.0	low	0	1	0
lisinopril	1	dipeptide	EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor	2020	2020	4.0	low	0	1	0
enalaprilat anhydrous	1	dicarboxylic acid; dipeptide	antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor	2020	2020	4.0	low	0	1	0
laq824	3			2010	2021	8.7	low	1	1	1
tubacin	5	1,3-oxazoles		2010	2022	7.2	low	1	3	1
sq-23377	1	cyclic ether; enol; polyunsaturated fatty acid; very long-chain fatty acid	calcium ionophore; metabolite	2014	2014	10.0	low	0	1	0
artesunate	1	artemisinin derivative; cyclic acetal; dicarboxylic acid monoester; hemisuccinate; semisynthetic derivative; sesquiterpenoid	antimalarial; antineoplastic agent; ferroptosis inducer	2018	2018	6.0	low	0	1	0
(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	5	oligopeptide		2008	2017	13.0	medium	3	2	0
belinostat	19	hydroxamic acid; olefinic compound; sulfonamide	antineoplastic agent; EC 3.5.1.98 (histone deacetylase) inhibitor	2008	2021	8.5	medium	3	15	1
4-acetamido-N-(2-amino-5-thiophen-2-ylphenyl)benzamide	3	benzamides		2013	2016	9.0	high	0	3	0
n-(2-amino-5-fluorobenzyl)-4-(n-(pyridine-3-acrylyl)aminomethyl)benzamide	2			2019	2021	4.0	medium	0	1	1
givinostat	4	carbamate ester		2008	2017	11.5	low	2	2	0
sc 57461	1			2017	2017	7.0	low	0	1	0
mocetinostat	3	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	2010	2017	11.0	low	1	2	0
pi103	1	aromatic amine; morpholines; organic heterotricyclic compound; phenols; tertiary amino compound	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; mTOR inhibitor	2018	2018	6.0	low	0	1	0
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		2021	2021	3.0	low	0	0	1
pazopanib	1	aminopyrimidine; indazoles; sulfonamide	angiogenesis modulating agent; antineoplastic agent; tyrosine kinase inhibitor; vascular endothelial growth factor receptor antagonist	2021	2021	3.0	low	0	0	1
cl 075	1			2021	2021	3.0	low	0	0	1
aee 788	1	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	2021	2021	3.0	low	0	0	1
spiruchostatin a	1			2020	2020	4.0	low	0	1	0
epoxomicin	2	morpholines; tripeptide	proteasome inhibitor	2018	2022	4.0	low	0	1	1
bi 2536	1			2021	2021	3.0	low	0	0	1
quisinostat	6	indoles		2015	2021	6.0	low	0	4	2
carfilzomib	1	epoxide; morpholines; tetrapeptide	antineoplastic agent; proteasome inhibitor	2022	2022	2.0	low	0	0	1
resminostat	1			2017	2017	7.0	low	0	1	0
abexinostat	2	benzofurans		2015	2017	8.0	low	0	2	0
hc toxin	2			2010	2016	11.0	high	1	1	0
rrx-001	1			2022	2022	2.0	low	0	0	1
buparlisib	1	aminopyridine; aminopyrimidine; morpholines; organofluorine compound	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor	2021	2021	3.0	low	0	0	1
pha 848125	1			2021	2021	3.0	low	0	0	1
pevonedistat	1	cyclopentanols; indanes; pyrrolopyrimidine; secondary amino compound; sulfamidate	antineoplastic agent; apoptosis inducer	2022	2022	2.0	low	0	0	1
valproate sodium	1	organic sodium salt	geroprotector	2017	2017	7.0	low	0	1	0
gdc 0941	1	indazoles; morpholines; piperazines; sulfonamide; thienopyrimidine	EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor	2018	2018	6.0	low	0	1	0
srt1720	1			2015	2015	9.0	low	0	1	0
chlorotonil a	1			2018	2018	6.0	medium	0	1	0
cx 4945	1			2021	2021	3.0	low	0	0	1
pci 34051	4	indolecarboxamide		2013	2017	8.5	low	0	4	0
cudc 101	2			2017	2019	6.0	low	0	2	0
largazole	2			2017	2017	7.0	low	0	2	0
mk-1775	2	piperazines		2021	2022	2.5	low	0	0	2
N-[4-[3-[[[7-(hydroxyamino)-7-oxoheptyl]amino]-oxomethyl]-5-isoxazolyl]phenyl]carbamic acid tert-butyl ester	1	carbamate ester		2019	2019	5.0	low	0	1	0
az 505	1			2021	2021	3.0	low	0	0	1
bix 01294	2	piperidines		2021	2021	3.0	low	0	0	2
ixazomib	1	benzamides; boronic acids; dichlorobenzene; glycine derivative	antineoplastic agent; apoptosis inducer; drug metabolite; orphan drug; proteasome inhibitor	2022	2022	2.0	low	0	0	1
plx4032	1	aromatic ketone; difluorobenzene; monochlorobenzenes; pyrrolopyridine; sulfonamide	antineoplastic agent; B-Raf inhibitor	2014	2014	10.0	low	0	1	0
gsk 1363089	1	aromatic ether		2021	2021	3.0	low	0	0	1
tak-441	1			2021	2021	3.0	medium	0	0	1
arry 520	1			2022	2022	2.0	low	0	0	1
unc 0638	1	quinazolines		2021	2021	3.0	low	0	0	1
jq1 compound	3	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	2017	2021	4.3	low	0	1	2
vs-5584	1			2018	2018	6.0	low	0	1	0
abt-199	1	aromatic ether; C-nitro compound; monochlorobenzenes; N-alkylpiperazine; N-arylpiperazine; N-sulfonylcarboxamide; oxanes; pyrrolopyridine	antineoplastic agent; apoptosis inducer; B-cell lymphoma 2 inhibitor	2022	2022	2.0	low	0	0	1
ly2940680	1			2021	2021	3.0	low	0	0	1
tubastatin a	13	hydroxamic acid; pyridoindole; tertiary amino compound	EC 3.5.1.98 (histone deacetylase) inhibitor	2012	2022	6.7	low	0	12	1
pracinostat	4	benzimidazole; hydroxamic acid; olefinic compound; tertiary amino compound	antimalarial; antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor	2015	2018	7.2	high	0	4	0
LSM-6732	1	organonitrogen heterocyclic compound; organosulfur heterocyclic compound; tert-butyl ester		2019	2019	5.0	medium	0	1	0
gsk1210151a	2	imidazoquinoline		2017	2021	5.0	low	0	1	1
i-bet726	1			2017	2017	7.0	low	0	1	0
acy-1215	6	pyrimidinecarboxylic acid		2016	2022	5.0	low	0	5	1
cudc-907	3			2016	2019	6.3	low	0	3	0
rg2833	1			2017	2017	7.0	medium	0	1	0
pf-5274857	1			2021	2021	3.0	low	0	0	1
acy-738	1			2020	2020	4.0	medium	0	1	0
2-((1-(3-fluorophenyl)cyclohexyl)amino)-n-hydroxypyrimidine-5-carboxamide	1			2020	2020	4.0	medium	0	1	0
rki-1447	1			2021	2021	3.0	low	0	0	1
epz-6438	1			2021	2021	3.0	low	0	0	1
gsk343	1	aminopyridine; indazoles; N-alkylpiperazine; N-arylpiperazine; pyridone; secondary carboxamide	antineoplastic agent; apoptosis inducer; EC 2.1.1.43 (enhancer of zeste homolog 2) inhibitor	2021	2021	3.0	low	0	0	1
2-methoxy-n-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-6-yl)benzenesulfonamide	1	quinazolines		2021	2021	3.0	low	0	0	1
4-((1-butyl-3-phenylureido)methyl)-n-hydroxybenzamide	4			2012	2020	6.5	medium	0	4	0
selinexor	1			2022	2022	2.0	low	0	0	1
sildenafil	1	piperazines; pyrazolopyrimidine; sulfonamide	EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor; vasodilator agent	2016	2016	8.0	low	0	1	0
vardenafil	1	imidazotriazine; N-alkylpiperazine; N-sulfonylpiperazine	EC 3.1.4.* (phosphoric diester hydrolase) inhibitor; vasodilator agent	2016	2016	8.0	low	0	1	0
nintedanib	1			2017	2017	7.0	low	0	1	0
rvx 208	2			2017	2021	5.0	low	0	1	1
n-(3-((2-hydroxynaphthalen-1-ylmethylene)amino)phenyl)-2-phenylpropionamide	1			2017	2017	7.0	low	0	1	0

Substance	Studies	Classes	Roles	First Year	Last Year	Average Age	Relationship Strength	Trials	2000's	2010's	post-2020
adenine	1	6-aminopurines; purine nucleobase	Daphnia magna metabolite; Escherichia coli metabolite; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite	2017	2017	7.0	low	0	0	1	0
butyric acid	3	fatty acid 4:0; straight-chain saturated fatty acid	human urinary metabolite; Mycoplasma genitalium metabolite	2015	2021	5.7	low	0	0	2	1
carbamates	1	amino-acid anion		2016	2016	8.0	low	0	0	1	0
choline	1	cholines	allergen; Daphnia magna metabolite; Escherichia coli metabolite; human metabolite; mouse metabolite; neurotransmitter; nutrient; plant metabolite; Saccharomyces cerevisiae metabolite	2018	2018	6.0	low	0	0	1	0
gallic acid	1	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	2018	2018	6.0	low	0	0	1	0
glycine	4	alpha-amino acid; amino acid zwitterion; proteinogenic amino acid; serine family amino acid	EC 2.1.2.1 (glycine hydroxymethyltransferase) inhibitor; fundamental metabolite; hepatoprotective agent; micronutrient; neurotransmitter; NMDA receptor agonist; nutraceutical	2017	2019	6.2	low	0	0	4	0
niacinamide	2	pyridine alkaloid; pyridinecarboxamide; vitamin B3	anti-inflammatory agent; antioxidant; cofactor; EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor; EC 3.5.1.98 (histone deacetylase) inhibitor; Escherichia coli metabolite; geroprotector; human urinary metabolite; metabolite; mouse metabolite; neuroprotective agent; Saccharomyces cerevisiae metabolite; Sir2 inhibitor	2012	2012	12.0	low	0	0	2	0
palmitic acid	1	long-chain fatty acid; straight-chain saturated fatty acid	algal metabolite; Daphnia magna metabolite; EC 1.1.1.189 (prostaglandin-E2 9-reductase) inhibitor; plant metabolite	2016	2016	8.0	low	0	0	1	0
phosphorylcholine	2	phosphocholines	allergen; epitope; hapten; human metabolite; mouse metabolite	2013	2014	10.5	low	0	0	2	0
uric acid	1	uric acid	Escherichia coli metabolite; human metabolite; mouse metabolite	2016	2016	8.0	low	0	0	1	0
aminopropionitrile	1	aminopropionitrile	antineoplastic agent; antirheumatic drug; collagen cross-linking inhibitor; plant metabolite	2021	2021	3.0	low	0	0	0	1
bicalutamide	2	(trifluoromethyl)benzenes; monocarboxylic acid amide; monofluorobenzenes; nitrile; sulfone; tertiary alcohol		2010	2019	9.5	low	1	1	1	0
busulfan	2	methanesulfonate ester	alkylating agent; antineoplastic agent; carcinogenic agent; insect sterilant; teratogenic agent	2016	2020	6.0	low	0	0	2	0
cefixime	1			2021	2021	3.0	low	0	0	0	1
chloroquine	4	aminoquinoline; organochlorine compound; secondary amino compound; tertiary amino compound	anticoronaviral agent; antimalarial; antirheumatic drug; autophagy inhibitor; dermatologic drug	2012	2022	7.2	low	0	0	2	2
chlorpromazine	1	organochlorine compound; phenothiazines; tertiary amine	anticoronaviral agent; antiemetic; dopaminergic antagonist; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; phenothiazine antipsychotic drug	2012	2012	12.0	low	0	0	1	0
ci 994	2	acetamides; benzamides; substituted aniline	antineoplastic agent; EC 3.5.1.98 (histone deacetylase) inhibitor	2008	2016	12.0	low	0	1	1	0
dapi	1	indoles	fluorochrome	2013	2013	11.0	low	0	0	1	0
disulfiram	2	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	2014	2016	9.0	low	0	0	2	0
valproic acid	7	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	2009	2019	9.6	low	0	1	6	0
hexamethylene bisacetamide	1	acetamides		2016	2016	8.0	low	0	0	1	0
hydroxychloroquine	1	aminoquinoline; organochlorine compound; primary alcohol; secondary amino compound; tertiary amino compound	anticoronaviral agent; antimalarial; antirheumatic drug; dermatologic drug	2023	2023	1.0	low	0	0	0	1
ifosfamide	2	ifosfamides	alkylating agent; antineoplastic agent; environmental contaminant; immunosuppressive agent; xenobiotic	2014	2018	8.0	low	2	0	2	0
ketoconazole	2	dichlorobenzene; dioxolane; ether; imidazoles; N-acylpiperazine; N-arylpiperazine		2011	2017	10.0	low	1	0	2	0
letrozole	3	nitrile; triazoles	antineoplastic agent; EC 1.14.14.14 (aromatase) inhibitor	2010	2016	11.0	low	1	1	2	0
midazolam	1	imidazobenzodiazepine; monofluorobenzenes; organochlorine compound	anticonvulsant; antineoplastic agent; anxiolytic drug; apoptosis inducer; central nervous system depressant; GABAA receptor agonist; general anaesthetic; muscle relaxant; sedative	2017	2017	7.0	low	0	0	1	0
entinostat	16	benzamides; carbamate ester; primary amino compound; pyridines; substituted aniline	antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor	2008	2021	9.6	low	0	3	12	1
scriptaid	1	isoquinolines		2015	2015	9.0	low	0	0	1	0
vorinostat	59	dicarboxylic acid diamide; hydroxamic acid	antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor	2007	2021	9.8	low	2	9	49	1
sulforaphane	1	isothiocyanate; sulfoxide	antineoplastic agent; antioxidant; EC 3.5.1.98 (histone deacetylase) inhibitor; plant metabolite	2018	2018	6.0	low	0	0	1	0
temozolomide	4	imidazotetrazine; monocarboxylic acid amide; triazene derivative	alkylating agent; antineoplastic agent; prodrug	2014	2021	5.2	low	1	0	3	1
thalidomide	16	phthalimides; piperidones		2010	2022	8.5	low	6	2	13	1
prednisone	4	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	2006	2023	9.2	low	2	1	2	1
lysine	4	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	2008	2018	10.2	low	0	1	3	0
carbostyril	2	monohydroxyquinoline; quinolone	bacterial xenobiotic metabolite	2005	2013	15.0	low	0	1	1	0
tyrosine	3	amino acid zwitterion; erythrose 4-phosphate/phosphoenolpyruvate family amino acid; L-alpha-amino acid; proteinogenic amino acid; tyrosine	EC 1.3.1.43 (arogenate dehydrogenase) inhibitor; fundamental metabolite; micronutrient; nutraceutical	2012	2018	8.3	low	0	0	3	0
cycloheximide	1	antibiotic fungicide; cyclic ketone; dicarboximide; piperidine antibiotic; piperidones; secondary alcohol	anticoronaviral agent; bacterial metabolite; ferroptosis inhibitor; neuroprotective agent; protein synthesis inhibitor	2020	2020	4.0	low	0	0	1	0
cytarabine	4	beta-D-arabinoside; monosaccharide derivative; pyrimidine nucleoside	antimetabolite; antineoplastic agent; antiviral agent; immunosuppressive agent	2013	2023	7.0	low	2	0	3	1
threonine	1	amino acid zwitterion; aspartate family amino acid; L-alpha-amino acid; proteinogenic amino acid; threonine	algal metabolite; Escherichia coli metabolite; human metabolite; micronutrient; mouse metabolite; nutraceutical; plant metabolite; Saccharomyces cerevisiae metabolite	2007	2007	17.0	low	0	1	0	0
quinoxalines	1	mancude organic heterobicyclic parent; naphthyridine; ortho-fused heteroarene		2020	2020	4.0	low	0	0	1	0
quinuclidines	1	quinuclidines; saturated organic heterobicyclic parent		2021	2021	3.0	low	0	0	0	1
pyrroles	3	pyrrole; secondary amine		2015	2019	6.7	low	0	0	3	0
pyrazolanthrone	1	anthrapyrazole; aromatic ketone; cyclic ketone	antineoplastic agent; c-Jun N-terminal kinase inhibitor; geroprotector	2013	2013	11.0	low	0	0	1	0
quinazolines	3	azaarene; mancude organic heterobicyclic parent; ortho-fused heteroarene; quinazolines		2011	2017	10.0	low	1	0	3	0
isoxazoles	1	isoxazoles; mancude organic heteromonocyclic parent; monocyclic heteroarene		2020	2020	4.0	low	0	0	1	0
thiazoles	5	1,3-thiazoles; mancude organic heteromonocyclic parent; monocyclic heteroarene		2006	2019	10.2	low	0	1	4	0
pyrazines	24	diazine; pyrazines	Daphnia magna metabolite	2006	2015	12.3	low	5	6	18	0
azacitidine	18	N-glycosyl-1,3,5-triazine; nucleoside analogue	antineoplastic agent	2008	2018	10.3	low	4	3	15	0
reticulin	1	benzylisoquinoline alkaloid; benzyltetrahydroisoquinoline; isoquinolinol	plant metabolite	2013	2013	11.0	low	0	0	1	0
alpha-aminopyridine	4			2013	2022	6.2	low	0	0	3	1
oleanolic acid	1	hydroxy monocarboxylic acid; pentacyclic triterpenoid	plant metabolite	2018	2018	6.0	low	0	0	1	0
podophyllotoxin	1	furonaphthodioxole; lignan; organic heterotetracyclic compound	antimitotic; antineoplastic agent; keratolytic drug; microtubule-destabilising agent; plant metabolite; tubulin modulator	2012	2012	12.0	low	0	0	1	0
toyocamycin	1	antibiotic antifungal agent; N-glycosylpyrrolopyrimidine; nitrile; ribonucleoside	antimetabolite; antineoplastic agent; apoptosis inducer; bacterial metabolite	2014	2014	10.0	low	0	0	1	0
deoxycytidine	8	pyrimidine 2'-deoxyribonucleoside	Escherichia coli metabolite; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite	2007	2020	11.6	low	2	2	6	0
arsenic trioxide	1			2017	2017	7.0	low	0	0	1	0
vidarabine	1	beta-D-arabinoside; purine nucleoside	antineoplastic agent; bacterial metabolite; nucleoside antibiotic	2012	2012	12.0	low	0	0	1	0
gold	1	copper group element atom; elemental gold		2021	2021	3.0	low	0	0	0	1
camptothecin	1	delta-lactone; pyranoindolizinoquinoline; quinoline alkaloid; tertiary alcohol	antineoplastic agent; EC 5.99.1.2 (DNA topoisomerase) inhibitor; genotoxin; plant metabolite	2017	2017	7.0	low	0	0	1	0
tetradecanoylphorbol acetate	2	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	2014	2019	7.5	low	0	0	2	0
daunorubicin	2	aminoglycoside antibiotic; anthracycline; p-quinones; tetracenequinones	antineoplastic agent; bacterial metabolite	2013	2017	9.0	low	1	0	2	0
tobramycin	1	amino cyclitol glycoside	antibacterial agent; antimicrobial agent; toxin	2011	2011	13.0	low	0	0	1	0
paclitaxel	2	taxane diterpenoid; tetracyclic diterpenoid	antineoplastic agent; human metabolite; metabolite; microtubule-stabilising agent	2012	2017	9.5	low	1	0	2	0
etoposide	4	beta-D-glucoside; furonaphthodioxole; organic heterotetracyclic compound	antineoplastic agent; DNA synthesis inhibitor	2013	2018	9.5	low	3	0	4	0
pirfenidone	1	pyridone	antipyretic; non-narcotic analgesic; non-steroidal anti-inflammatory drug	2018	2018	6.0	low	0	0	1	0
epirubicin	2	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	2012	2016	10.0	low	1	0	2	0
idarubicin	1	anthracycline antibiotic; deoxy hexoside; monosaccharide derivative		2015	2015	9.0	low	1	0	1	0
bisantrene	1	anthracenes; hydrazone; imidazolidines	antineoplastic agent	2022	2022	2.0	low	0	0	0	1
lovastatin	1	delta-lactone; fatty acid ester; hexahydronaphthalenes; polyketide; statin (naturally occurring)	anticholesteremic drug; antineoplastic agent; Aspergillus metabolite; prodrug	2017	2017	7.0	low	0	0	1	0
simvastatin	1	delta-lactone; fatty acid ester; hexahydronaphthalenes; statin (semi-synthetic)	EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor; EC 3.4.24.83 (anthrax lethal factor endopeptidase) inhibitor; ferroptosis inducer; geroprotector; prodrug	2018	2018	6.0	low	0	0	1	0
aromasil	1	17-oxo steroid; 3-oxo-Delta(1),Delta(4)-steroid	antineoplastic agent; EC 1.14.14.14 (aromatase) inhibitor; environmental contaminant; xenobiotic	2013	2013	11.0	low	0	0	1	0
topotecan	1	pyranoindolizinoquinoline	antineoplastic agent; EC 5.99.1.2 (DNA topoisomerase) inhibitor	2018	2018	6.0	low	0	0	1	0
pivalyloxymethyl butyrate	1			2008	2008	16.0	low	0	1	0	0
gemcitabine	8	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	2007	2020	11.6	low	2	2	6	0
irinotecan	1	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	2017	2017	7.0	low	0	0	1	0
3-iodobenzylguanidine	1	organoiodine compound		2020	2020	4.0	low	0	0	1	0
adenosine	6	adenosines; purines D-ribonucleoside	analgesic; anti-arrhythmia drug; fundamental metabolite; human metabolite; vasodilator agent	2009	2021	10.2	low	0	2	3	1
nelfinavir	1	aryl sulfide; benzamides; organic heterobicyclic compound; phenols; secondary alcohol; tertiary amino compound	antineoplastic agent; HIV protease inhibitor	2018	2018	6.0	low	0	0	1	0
mevastatin	1	2-pyranones; carboxylic ester; hexahydronaphthalenes; polyketide; statin (naturally occurring)	antifungal agent; apoptosis inducer; EC 3.4.24.83 (anthrax lethal factor endopeptidase) inhibitor; fungal metabolite; Penicillium metabolite	2017	2017	7.0	low	0	0	1	0
prostratin	4			2017	2022	5.0	low	0	0	3	1
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	2010	2010	14.0	low	0	1	0	0
triazoles	10	1,2,3-triazole		2010	2022	7.8	low	1	1	8	1
fluorodeoxyglucose f18	2	2-deoxy-2-((18)F)fluoro-D-glucose; 2-deoxy-2-fluoro-aldehydo-D-glucose		2009	2010	14.5	low	2	2	0	0
zoledronic acid	1	1,1-bis(phosphonic acid); imidazoles	bone density conservation agent	2013	2013	11.0	low	0	0	1	0
picropodophyllin	1	furonaphthodioxole; lignan; organic heterotetracyclic compound	antineoplastic agent; insulin-like growth factor receptor 1 antagonist; plant metabolite; tyrosine kinase inhibitor	2012	2012	12.0	low	0	0	1	0
3-deazaneplanocin	6			2009	2021	10.2	low	0	2	3	1
eletriptan	1	indoles; N-alkylpyrrolidine; sulfone	non-steroidal anti-inflammatory drug; serotonergic agonist; vasoconstrictor agent	2022	2022	2.0	low	0	0	0	1
bexarotene	1	benzoic acids; naphthalenes; retinoid	antineoplastic agent	2013	2013	11.0	low	1	0	1	0
sr 48692	1	N-acyl-amino acid		2019	2019	5.0	low	0	0	1	0
imatinib mesylate	9	methanesulfonate salt	anticoronaviral agent; antineoplastic agent; apoptosis inducer; tyrosine kinase inhibitor	2005	2021	12.6	low	1	5	3	1
gefitinib	1	aromatic ether; monochlorobenzenes; monofluorobenzenes; morpholines; quinazolines; secondary amino compound; tertiary amino compound	antineoplastic agent; epidermal growth factor receptor antagonist	2017	2017	7.0	low	0	0	1	0
lestaurtinib	2	indolocarbazole		2005	2019	12.0	low	0	1	1	0
methotrexate	1	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	2022	2022	2.0	low	0	0	0	1
pixantrone	1	isoquinolines		2019	2019	5.0	low	0	0	1	0
pomalidomide	2	aromatic amine; dicarboximide; isoindoles; piperidones	angiogenesis inhibitor; antineoplastic agent; immunomodulator	2013	2018	8.5	low	0	0	2	0
docetaxel anhydrous	3	secondary alpha-hydroxy ketone; tetracyclic diterpenoid	antimalarial; antineoplastic agent; photosensitizing agent	2010	2013	12.3	low	1	1	2	0
perifosine	2	ammonium betaine; phospholipid	EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor	2013	2014	10.5	low	0	0	2	0
birb 796	1	aromatic ether; morpholines; naphthalenes; pyrazoles; ureas	EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor; immunomodulator	2007	2007	17.0	low	0	1	0	0
tipifarnib	1	imidazoles; monochlorobenzenes; primary amino compound; quinolone	antineoplastic agent; apoptosis inducer; EC 2.5.1.58 (protein farnesyltransferase) inhibitor	2005	2005	19.0	low	0	1	0	0
enzastaurin	1	indoles; maleimides		2011	2011	13.0	low	0	0	1	0
erlotinib hydrochloride	2	hydrochloride; terminal acetylenic compound	antineoplastic agent; protein kinase inhibitor	2014	2015	9.5	low	1	0	2	0
lapatinib	1	furans; organochlorine compound; organofluorine compound; quinazolines	antineoplastic agent; tyrosine kinase inhibitor	2011	2011	13.0	low	0	0	1	0
sorafenib	3	(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	2012	2023	8.3	low	0	0	2	1
lenalidomide	14	aromatic amine; dicarboximide; isoindoles; piperidones	angiogenesis inhibitor; antineoplastic agent; immunomodulator	2010	2022	7.1	low	4	2	8	4
benzofurans	1			2015	2015	9.0	low	0	0	1	0
bortezomib	69	amino acid amide; L-phenylalanine derivative; pyrazines	antineoplastic agent; antiprotozoal drug; protease inhibitor; proteasome inhibitor	2006	2022	8.4	low	19	6	58	5
bardoxolone methyl	1	cyclohexenones		2018	2018	6.0	low	0	0	1	0
leupeptins	2			2009	2020	9.5	low	0	1	1	0
carboplatin	6			2012	2018	9.2	low	3	0	6	0
mevalonic acid	1	3,5-dihydroxy-3-methylpentanoic acid		2013	2013	11.0	low	0	0	1	0
betadex	2	cyclodextrin		2012	2021	7.5	low	0	0	1	1
trichostatin a	10	antibiotic antifungal agent; hydroxamic acid; trichostatin	bacterial metabolite; EC 3.5.1.98 (histone deacetylase) inhibitor; geroprotector	2008	2023	9.0	low	0	2	6	2
tretinoin	2	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	2015	2017	8.0	low	0	0	2	0
resveratrol	2	resveratrol	antioxidant; phytoalexin; plant metabolite; quorum sensing inhibitor; radical scavenger	2012	2013	11.5	low	0	0	2	0
tacrolimus	1	macrolide lactam	bacterial metabolite; immunosuppressive agent	2016	2016	8.0	low	0	0	1	0
pd 166326	1			2006	2006	18.0	low	0	1	0	0
repsox	1	pyrazolopyridine		2018	2018	6.0	low	0	0	1	0
decitabine	13	2'-deoxyribonucleoside		2008	2023	8.7	low	1	3	7	3
purvalanol a	1	purvalanol		2010	2010	14.0	low	0	1	0	0
melphalan	13	L-phenylalanine derivative; nitrogen mustard; non-proteinogenic L-alpha-amino acid; organochlorine compound	alkylating agent; antineoplastic agent; carcinogenic agent; drug allergen; immunosuppressive agent	2006	2022	8.6	low	3	2	9	2
benzyloxycarbonylleucyl-leucyl-leucine aldehyde	2	amino aldehyde; carbamate ester; tripeptide	proteasome inhibitor	2009	2020	9.5	low	0	1	1	0
isomethyleugenol	2	isomethyleugenol		2011	2021	8.0	low	0	0	1	1
stilbenes	3	stilbene		2012	2017	10.0	low	0	0	3	0
s 1033	2	(trifluoromethyl)benzenes; imidazoles; pyridines; pyrimidines; secondary amino compound; secondary carboxamide	anticoronaviral agent; antineoplastic agent; tyrosine kinase inhibitor	2006	2006	18.0	low	0	2	0	0
fludarabine	1	purine nucleoside		2012	2012	12.0	low	0	0	1	0
mercaptopurine	1	aryl thiol; purines; thiocarbonyl compound	anticoronaviral agent; antimetabolite; antineoplastic agent	2022	2022	2.0	low	0	0	0	1
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	2010	2010	14.0	low	0	1	0	0
ptc-209	1			2018	2018	6.0	low	0	0	1	0
tamoxifen	3	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	2011	2017	9.3	low	0	0	3	0
3-(4,5-dimethylthiazol-2-yl)-5-(3-carboxymethoxyphenyl)-2-(4-sulfophenyl)-2h-tetrazolium	1			2013	2013	11.0	low	0	0	1	0
dasatinib	4	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	2006	2022	8.2	low	0	1	2	1
salinomycin	1	polyketide; spiroketal	animal growth promotant; potassium ionophore	2015	2015	9.0	low	0	0	1	0
ex 527	1	carbazoles; monocarboxylic acid amide; organochlorine compound		2017	2017	7.0	low	0	0	1	0
pterostilbene	1	diether; methoxybenzenes; stilbenol	anti-inflammatory agent; antineoplastic agent; antioxidant; apoptosis inducer; hypoglycemic agent; neuroprotective agent; neurotransmitter; plant metabolite; radical scavenger	2017	2017	7.0	low	0	0	1	0
4-hydroxy-2-nonenal	1	4-hydroxynon-2-enal; 4-hydroxynonenal		2011	2011	13.0	low	0	0	1	0
sirolimus	11	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	2008	2022	10.9	low	2	2	8	1
pd 180970	1			2006	2006	18.0	low	0	1	0	0
arsenic	1	metalloid atom; pnictogen	micronutrient	2017	2017	7.0	low	0	0	1	0
dextromethorphan	1	6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene	antitussive; environmental contaminant; neurotoxin; NMDA receptor antagonist; oneirogen; prodrug; xenobiotic	2013	2013	11.0	low	1	0	1	0
dextrorphan	1	morphinane alkaloid		2013	2013	11.0	low	1	0	1	0
cysteine	1	cysteinium	fundamental metabolite	2022	2022	2.0	low	0	0	0	1
vx680	1	N-arylpiperazine		2007	2007	17.0	low	0	1	0	0
(3S,5S,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid	1	(6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid		2012	2012	12.0	low	0	0	1	0
psammaplin a	1			2018	2018	6.0	low	0	0	1	0
beta-aminopropionitrile fumarate	1			2021	2021	3.0	low	0	0	0	1
everolimus	9	cyclic acetal; cyclic ketone; ether; macrolide lactam; primary alcohol; secondary alcohol	anticoronaviral agent; antineoplastic agent; geroprotector; immunosuppressive agent; mTOR inhibitor	2011	2021	9.2	low	4	0	8	1
laq824	8			2005	2011	16.2	medium	0	7	1	0
tanespimycin	3	1,4-benzoquinones; ansamycin; carbamate ester; organic heterobicyclic compound; secondary amino compound	antineoplastic agent; apoptosis inducer; Hsp90 inhibitor	2005	2008	17.0	low	0	3	0	0
tubacin	1	1,3-oxazoles		2023	2023	1.0	low	0	0	0	1
sq-23377	2	cyclic ether; enol; polyunsaturated fatty acid; very long-chain fatty acid	calcium ionophore; metabolite	2014	2017	8.5	low	0	0	2	0
belinostat	17	hydroxamic acid; olefinic compound; sulfonamide	antineoplastic agent; EC 3.5.1.98 (histone deacetylase) inhibitor	2009	2019	8.3	low	0	1	16	0
staurosporine	2	ammonium ion derivative		2012	2019	8.5	low	0	0	2	0
givinostat	2	carbamate ester		2016	2022	5.0	low	0	0	1	1
midostaurin	1	benzamides; gamma-lactam; indolocarbazole; organic heterooctacyclic compound	antineoplastic agent; EC 2.7.11.13 (protein kinase C) inhibitor	2012	2012	12.0	low	0	0	1	0
sincalide	1	oligopeptide		2022	2022	2.0	low	0	0	0	1
px-866	1	acetate ester; delta-lactone; organic heterotetracyclic compound; tertiary amino compound	EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor	2018	2018	6.0	low	0	0	1	0
mocetinostat	5	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	2008	2011	14.6	low	0	4	1	0
ap23464	1			2006	2006	18.0	medium	0	1	0	0
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		2022	2022	2.0	low	0	0	0	1
pasireotide	1	homodetic cyclic peptide; peptide hormone	antineoplastic agent	2018	2018	6.0	low	0	0	1	0
sb 525334	1	quinoxaline derivative		2020	2020	4.0	low	0	0	1	0
masitinib	1	1,3-thiazoles; benzamides; N-alkylpiperazine; pyridines	antineoplastic agent; antirheumatic drug; tyrosine kinase inhibitor	2013	2013	11.0	low	0	0	1	0
givinostat hydrochloride	1			2008	2008	16.0	low	0	1	0	0
am 1241	1			2023	2023	1.0	low	0	0	0	1
aee 788	1	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	2007	2007	17.0	low	0	1	0	0
on012380	1			2007	2007	17.0	medium	0	1	0	0
wp1066	1			2015	2015	9.0	low	0	0	1	0
abt-737	3	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	2009	2013	12.7	low	0	1	2	0
marizomib	3	beta-lactone; gamma-lactam; organic heterobicyclic compound; organochlorine compound; salinosporamide	antineoplastic agent; proteasome inhibitor	2015	2023	5.0	low	0	0	2	1
inno-406	1	biaryl		2006	2006	18.0	low	0	1	0	0
nutlin-3a	1	stilbenoid		2015	2015	9.0	low	0	0	1	0
quisinostat	1	indoles		2009	2009	15.0	low	0	1	0	0
carfilzomib	14	epoxide; morpholines; tetrapeptide	antineoplastic agent; proteasome inhibitor	2013	2020	7.4	low	3	0	14	0
idelalisib	1	aromatic amine; organofluorine compound; purines; quinazolines; secondary amino compound	antineoplastic agent; apoptosis inducer; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor	2013	2013	11.0	low	0	0	1	0
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	2019	2019	5.0	low	0	0	1	0
abexinostat	1	benzofurans		2015	2015	9.0	low	0	0	1	0
losartan potassium	1			2014	2014	10.0	low	1	0	1	0
ly2603618	1	ureas		2013	2013	11.0	low	0	0	1	0
dactolisib	4	imidazoquinoline; nitrile; quinolines; ring assembly; ureas	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; mTOR inhibitor	2012	2019	9.5	low	0	0	4	0
nad	2	organophosphate oxoanion	cofactor; human metabolite; hydrogen acceptor; Saccharomyces cerevisiae metabolite	2020	2023	2.5	low	0	0	1	1
oligonucleotides	1			2020	2020	4.0	low	0	0	1	0
buparlisib	1	aminopyridine; aminopyrimidine; morpholines; organofluorine compound	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor	2022	2022	2.0	low	0	0	0	1
lumacaftor	1	aromatic amide; benzodioxoles; benzoic acids; cyclopropanes; organofluorine compound; pyridines	CFTR potentiator; orphan drug	2019	2019	5.0	low	0	0	1	0
tg101209	1	N-alkylpiperazine; N-arylpiperazine; pyrimidines; secondary amino compound; sulfonamide	antineoplastic agent; apoptosis inducer; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor	2009	2009	15.0	low	0	1	0	0
14-methyl-20-oxa-5,7,14,26-tetraazatetracyclo(19.3.1.1(2,6).1(8,12))heptacosa-1(25),2(26),3,5,8(27),9,11,16,21,23-decaene	1			2019	2019	5.0	low	0	0	1	0
olaparib	3	cyclopropanes; monofluorobenzenes; N-acylpiperazine; phthalazines	antineoplastic agent; apoptosis inducer; EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor	2016	2022	4.0	low	0	0	1	2
srt2183	1			2013	2013	11.0	medium	0	0	1	0
plx 4720	1	aromatic ketone; difluorobenzene; organochlorine compound; pyrrolopyridine; sulfonamide	antineoplastic agent; B-Raf inhibitor	2013	2013	11.0	low	0	0	1	0
lde225	1	aminopyridine; aromatic ether; benzamides; biphenyls; morpholines; organofluorine compound; tertiary amino compound	antineoplastic agent; Hedgehog signaling pathway inhibitor; SMO receptor antagonist	2014	2014	10.0	low	0	0	1	0
pci 32765	1	acrylamides; aromatic amine; aromatic ether; N-acylpiperidine; pyrazolopyrimidine; tertiary carboxamide	antineoplastic agent; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor	2017	2017	7.0	low	0	0	1	0
ponatinib	1	(trifluoromethyl)benzenes; acetylenic compound; benzamides; imidazopyridazine; N-methylpiperazine	antineoplastic agent; tyrosine kinase inhibitor	2016	2016	8.0	low	0	0	1	0
mk-1775	4	piperazines		2015	2017	8.5	low	0	0	4	0
quizartinib	1	benzoimidazothiazole; isoxazoles; morpholines; phenylureas	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; necroptosis inhibitor	2012	2012	12.0	low	0	0	1	0
navitoclax	1	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	2020	2020	4.0	low	0	0	1	0
incb-018424	5	nitrile; pyrazoles; pyrrolopyrimidine	antineoplastic agent; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor	2013	2021	6.4	low	1	0	4	1
gsk 2126458	1	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	2018	2018	6.0	low	0	0	1	0
ixazomib	5	benzamides; boronic acids; dichlorobenzene; glycine derivative	antineoplastic agent; apoptosis inducer; drug metabolite; orphan drug; proteasome inhibitor	2017	2023	5.2	low	0	0	4	1
plx4032	2	aromatic ketone; difluorobenzene; monochlorobenzenes; pyrrolopyridine; sulfonamide	antineoplastic agent; B-Raf inhibitor	2013	2020	7.5	low	0	0	2	0
piperidines	3			2013	2021	7.0	low	0	0	2	1
bryostatin 1	5			2014	2021	6.6	low	0	0	4	1
interleukin-8	1			2016	2016	8.0	low	0	0	1	0
ingenol dibenzoate	1			2015	2015	9.0	low	0	0	1	0
cblc137	2	aromatic ketone; carbazoles; methyl ketone; secondary amino compound; tertiary amino compound	antineoplastic agent; apoptosis inducer; NF-kappaB inhibitor; p53 activator	2021	2021	3.0	low	0	0	0	2
dinaciclib	1	pyrazolopyrimidine		2016	2016	8.0	low	0	0	1	0
alectinib	1	aromatic ketone; morpholines; nitrile; organic heterotetracyclic compound; piperidines	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	2021	2021	3.0	low	0	0	0	1
abt-199	3	aromatic ether; C-nitro compound; monochlorobenzenes; N-alkylpiperazine; N-arylpiperazine; N-sulfonylcarboxamide; oxanes; pyrrolopyridine	antineoplastic agent; apoptosis inducer; B-cell lymphoma 2 inhibitor	2020	2022	3.3	low	0	0	2	1
gsk1210151a	1	imidazoquinoline		2015	2015	9.0	low	0	0	1	0
apr-246	1			2021	2021	3.0	low	0	0	0	1
acy-1215	3	pyrimidinecarboxylic acid		2013	2018	7.7	low	0	0	3	0
cudc-907	2			2018	2018	6.0	low	0	0	2	0
byl719	1	proline derivative		2019	2019	5.0	low	0	0	1	0
transforming growth factor beta	1			2014	2014	10.0	low	0	0	1	0
ceritinib	1	aminopyrimidine; aromatic ether; organochlorine compound; piperidines; secondary amino compound; sulfone	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	2018	2018	6.0	low	0	0	1	0
2-((1-(3-fluorophenyl)cyclohexyl)amino)-n-hydroxypyrimidine-5-carboxamide	1			2013	2013	11.0	medium	0	0	1	0
4-((1-butyl-3-phenylureido)methyl)-n-hydroxybenzamide	1			2019	2019	5.0	low	0	0	1	0
osimertinib	1	acrylamides; aminopyrimidine; biaryl; indoles; monomethoxybenzene; secondary amino compound; secondary carboxamide; substituted aniline; tertiary amino compound	antineoplastic agent; epidermal growth factor receptor antagonist	2020	2020	4.0	low	0	0	1	0
gsk-j4	2	organonitrogen heterocyclic compound		2015	2020	6.5	low	0	0	2	0
cyclin d1	3			2013	2018	8.7	low	0	0	3	0
benzyloxycarbonylvalyl-alanyl-aspartyl fluoromethyl ketone	1			2016	2016	8.0	low	0	0	1	0
nitrophenols	3			2009	2013	12.7	low	0	1	2	0
nusinersen	1			2020	2020	4.0	low	0	0	1	0
exudates	1			2015	2015	9.0	low	1	0	1	0
rifampin	1	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	2017	2017	7.0	low	0	0	1	0
dacarbazine	1	dacarbazine		2014	2014	10.0	low	1	0	1	0
chaetocin	1			2016	2016	8.0	low	0	0	1	0
pyrimidinones	5			2015	2019	7.8	low	0	0	5	0

Condition	Indicated	Studies	First Year	Last Year	Average Age	Relationship Strength	Trials	2000's	2010's	post-2020
2019 Novel Coronavirus Disease	0	1	2021	2021	3.0	low	0	0	0	1
Abnormalities, Autosome	0	2	2016	2018	7.0	low	1	0	2	0
Abscess, Amebic	0	1	2019	2019	5.0	low	0	0	1	0
Acanthamoeba Meningoencephalitis	0	1	2019	2019	5.0	low	0	0	1	0
Ache	0	2	2016	2021	5.5	low	1	0	1	1
ACL Injuries	0	1	2021	2021	3.0	low	0	0	0	1
Acoustic Neurinoma, Bilateral	0	1	2018	2018	6.0	low	0	0	1	0
Acquired Immune Deficiency Syndrome	0	1	2015	2015	9.0	low	1	0	1	0
Acquired Immunodeficiency Syndrome	0	1	2015	2015	9.0	low	1	0	1	0
Acute Confusional Senile Dementia	0	1	2016	2016	8.0	low	0	0	1	0
Acute Disease	0	4	2005	2018	15.2	low	2	3	1	0
Acute Ischemic Stroke	0	1	2021	2021	3.0	low	0	0	0	1
Acute Liver Injury, Drug-Induced	0	1	2016	2016	8.0	low	0	0	1	0
Acute Lung Injury	0	1	2017	2017	7.0	low	0	0	1	0
Acute Lymphoid Leukemia	0	11	2006	2022	7.4	low	1	2	6	3
Acute Myelogenous Leukemia	0	36	2008	2023	8.9	low	5	6	27	3
Acute Promyelocytic Leukemia	0	2	2015	2020	6.5	low	0	0	2	0
Adenocarcinoma	0	3	2009	2016	11.3	low	1	1	2	0
Adenocarcinoma Of Kidney	0	6	2009	2020	10.3	low	2	1	5	0
Adenocarcinoma of Lung	0	1	2021	2021	3.0	low	0	0	0	1
Adenocarcinoma, Basal Cell	0	3	2009	2016	11.3	low	1	1	2	0
Adenocarcinoma, Endometrioid	0	1	2014	2014	10.0	low	0	0	1	0
Adjuvant Arthritis	0	1	2018	2018	6.0	low	0	0	1	0
Adrenal Cortex Cancer	0	1	2022	2022	2.0	low	0	0	0	1
Adrenal Cortex Neoplasms	0	1	2022	2022	2.0	low	0	0	0	1
Adrenocortical Carcinoma	0	1	2022	2022	2.0	low	0	0	0	1
Adult Spinal Muscular Atrophy	0	3	2009	2020	7.7	low	0	1	2	0
Adverse Drug Event	0	2	2016	2016	8.0	low	0	0	2	0
African Sleeping Sickness	0	1	2015	2015	9.0	low	0	0	1	0
Aging	0	2	2020	2023	2.5	low	0	0	1	1
Agnogenic Myeloid Metaplasia	0	6	2013	2020	9.0	low	4	0	6	0
Akinetic-Rigid Variant of Huntington Disease	0	2	2016	2018	7.0	low	0	0	2	0
Alloxan Diabetes	0	1	2023	2023	1.0	low	0	0	0	1
Alveolar Soft Part Sarcoma	0	1	2013	2013	11.0	low	1	0	1	0
Alzheimer Disease	0	1	2016	2016	8.0	low	0	0	1	0
Amebiasis	0	1	2019	2019	5.0	low	0	0	1	0
Analgesic Overuse Headache	0	1	2022	2022	2.0	low	0	0	0	1
Anaplastic Astrocytoma	0	1	2022	2022	2.0	low	0	0	0	1
Androgen-Independent Prostatic Cancer	0	3	2013	2019	8.0	low	1	0	3	0
Aneurysm, Thoracic Aortic	0	1	2021	2021	3.0	low	0	0	0	1
Angioblastic Meningioma	0	1	2022	2022	2.0	low	0	0	0	1
Angiogenesis, Pathologic	0	5	2006	2017	11.8	low	0	2	3	0
Anoxemia	0	3	2011	2021	8.3	low	0	0	2	1
Aortic Aneurysm, Thoracic	0	1	2021	2021	3.0	low	0	0	0	1
Aortic Dissection	0	1	2021	2021	3.0	low	0	0	0	1
Arachnoidal Cerebellar Sarcoma, Circumscribed	0	3	2020	2022	3.0	low	0	0	1	2
Arrhythmia	0	1	2016	2016	8.0	low	0	0	1	0
Arrhythmias, Cardiac	0	1	2016	2016	8.0	low	0	0	1	0
Arthritis, Degenerative	0	2	2013	2023	6.0	low	0	0	1	1
Arthritis, Gouty	0	1	2016	2016	8.0	low	0	0	1	0
Arthritis, Rheumatoid	0	1	2018	2018	6.0	low	0	0	1	0
Asthenia	0	1	2016	2016	8.0	low	1	0	1	0
Astrocytoma	0	1	2022	2022	2.0	low	0	0	0	1
Astrocytoma, Grade IV	0	8	2015	2021	6.5	low	1	0	7	1
ATLL	0	3	2008	2011	14.0	low	0	1	2	0
Atrophy	0	1	2016	2016	8.0	low	0	0	1	0
Atypical Lipomatous Tumor	0	2	2013	2015	10.0	low	1	0	2	0
Autism-Dementia-Ataxia-Loss of Purposeful Hand Use Syndrome	0	1	2011	2011	13.0	low	0	0	1	0
B-Cell Chronic Lymphocytic Leukemia	0	5	2007	2015	13.0	low	0	2	3	0
B-Cell Lymphoma	0	2	2013	2015	10.0	low	0	0	2	0
B16 Melanoma	0	2	2012	2014	11.0	low	0	0	2	0
Benign Cerebellar Neoplasms	0	3	2020	2022	3.0	low	0	0	1	2
Benign Meningeal Neoplasms	0	2	2018	2022	4.0	low	0	0	1	1
Benign Neoplasms	0	29	2008	2023	9.0	low	10	3	22	4
Benign Neoplasms, Brain	0	18	2008	2023	5.8	low	3	1	11	6
Bilateral Headache	0	1	2022	2022	2.0	low	0	0	0	1
Bilateral Wilms Tumor	0	1	2015	2015	9.0	low	0	0	1	0
Biliary Tract Cancer	0	1	2007	2007	17.0	low	0	1	0	0
Biliary Tract Neoplasms	0	1	2007	2007	17.0	low	0	1	0	0
Bladder Cancer	0	2	2013	2023	6.0	low	0	0	1	1
Blast Crisis	0	1	2005	2005	19.0	low	0	1	0	0
Blast Phase	0	1	2005	2005	19.0	low	0	1	0	0
Bleeding	0	1	2016	2016	8.0	low	0	0	1	0
Blood Diseases	0	2	2014	2016	9.0	low	2	0	2	0
BLV Infections	0	1	2008	2008	16.0	low	0	1	0	0
Bone Cancer	0	3	2016	2020	6.7	low	0	0	3	0
Bone Neoplasms	0	3	2016	2020	6.7	low	0	0	3	0
Brain Neoplasms	0	18	2008	2023	5.8	low	3	1	11	6
Brain Stem Neoplasms	0	13	2015	2023	4.9	low	1	0	9	4
Brain Stem Neoplasms, Primary	0	13	2015	2023	4.9	low	1	0	9	4
Breast Cancer	0	19	2007	2023	11.2	low	1	6	12	1
Breast Neoplasms	1	19	2007	2023	11.2	low	1	6	12	1
Bright Disease	0	1	2022	2022	2.0	low	0	0	0	1
Cancer of Cervix	0	3	2016	2023	5.0	low	0	0	2	1
Cancer of Colon	0	5	2009	2020	10.8	low	0	2	3	0
Cancer of Digestive System	0	1	2018	2018	6.0	low	0	0	1	0
Cancer of Endometrium	0	6	2011	2018	9.0	low	0	0	6	0
Cancer of Esophagus	0	1	2018	2018	6.0	low	0	0	1	0
Cancer of Eye	0	1	2014	2014	10.0	low	1	0	1	0
Cancer of Gastrointestinal Tract	0	1	2014	2014	10.0	low	1	0	1	0
Cancer of Granulosa Cells	0	1	2022	2022	2.0	low	0	0	0	1
Cancer of Head	0	4	2009	2014	12.0	low	1	1	3	0
Cancer of Kidney	0	7	2009	2020	10.3	low	2	1	6	0
Cancer of Liver	0	11	2012	2021	9.4	low	0	0	10	1
Cancer of Lung	0	20	2006	2021	9.8	low	4	6	13	1
Cancer of Mouth	0	1	2013	2013	11.0	low	0	0	1	0
Cancer of Ovary	0	15	2011	2022	6.6	low	0	0	10	5
Cancer of Pancreas	0	12	2008	2022	7.6	low	1	2	5	5
Cancer of Prostate	0	14	2006	2022	10.6	low	2	3	9	2
Cancer of Skin	0	11	2008	2019	9.5	low	3	2	9	0
Cancer of Stomach	0	4	2012	2021	5.2	low	0	0	1	3
Cancer of the Thyroid	0	6	2012	2023	8.3	low	0	0	4	2
Cancer, Second Primary	0	1	2020	2020	4.0	low	0	0	1	0
Carcinogenesis	0	3	2018	2021	5.0	low	0	0	2	1
Carcinoma	0	1	2023	2023	1.0	low	0	0	0	1
Carcinoma, Anaplastic	0	1	2023	2023	1.0	low	0	0	0	1
Carcinoma, Ductal, Breast	0	1	2016	2016	8.0	low	1	0	1	0
Carcinoma, Endometrioid	0	1	2014	2014	10.0	low	0	0	1	0
Carcinoma, Epidermoid	0	6	2009	2022	9.0	low	0	1	3	2
Carcinoma, Hepatocellular	1	12	2010	2021	9.8	low	0	1	10	1
Carcinoma, Lobular	0	1	2016	2016	8.0	low	1	0	1	0
Carcinoma, Non-Small Cell Lung	0	12	2006	2020	9.8	low	2	3	9	0
Carcinoma, Non-Small-Cell Lung	1	12	2006	2020	9.8	low	2	3	9	0
Carcinoma, Oat Cell	0	1	2009	2009	15.0	low	0	1	0	0
Carcinoma, Ovarian Epithelial	0	3	2013	2022	5.7	low	0	0	2	1
Carcinoma, Renal Cell	1	6	2009	2020	10.3	low	2	1	5	0
Carcinoma, Small Cell	0	1	2009	2009	15.0	low	0	1	0	0
Carcinoma, Small Cell Lung	0	2	2010	2013	12.5	low	1	1	1	0
Carcinoma, Squamous Cell	0	6	2009	2022	9.0	low	0	1	3	2
Carcinoma, Squamous Cell of Head and Neck	0	2	2013	2017	9.0	low	0	0	2	0
Carcinoma, Transitional Cell	0	1	2023	2023	1.0	low	0	0	0	1
Cardiac Diseases	0	1	2016	2016	8.0	low	0	0	1	0
Cardiac Toxicity	0	2	2017	2023	4.0	low	0	0	1	1
Cardiotoxicity	0	2	2017	2023	4.0	low	0	0	1	1
Cardiovascular Diseases	0	2	2015	2020	6.5	low	1	0	2	0
Cartilage Diseases	0	1	2021	2021	3.0	low	0	0	0	1
Cell Transformation, Neoplastic	0	3	2012	2017	9.3	low	0	0	3	0
Cells, Neoplasm Circulating	0	3	2010	2020	8.7	low	1	1	2	0
Central Hypothyroidism	0	1	2016	2016	8.0	low	0	0	1	0
Cerebrovascular Moyamoya Disease	0	1	2019	2019	5.0	low	0	0	1	0
Chemical and Drug Induced Liver Injury	0	1	2016	2016	8.0	low	0	0	1	0
Chemotherapy-Induced Febrile Neutropenia	0	1	2013	2013	11.0	low	1	0	1	0
Cholera Infantum	0	3	2014	2016	8.7	low	2	0	3	0
Chondromalacia	0	1	2021	2021	3.0	low	0	0	0	1
Chordoma	0	1	2013	2013	11.0	low	0	0	1	0
Chromosomal Translocation	0	1	2014	2014	10.0	low	0	0	1	0
Chronic Disease	0	1	2006	2006	18.0	low	0	1	0	0
Chronic Illness	0	1	2006	2006	18.0	low	0	1	0	0
Clear Cell Sarcoma of Soft Tissue	0	1	2008	2008	16.0	low	0	1	0	0
Colitis	0	1	2020	2020	4.0	low	0	0	1	0
Colonic Inertia	0	1	2016	2016	8.0	low	1	0	1	0
Colonic Neoplasms	1	5	2009	2020	10.8	low	0	2	3	0
Colorectal Cancer	0	6	2009	2017	11.3	low	0	1	5	0
Colorectal Neoplasms	1	6	2009	2017	11.3	low	0	1	5	0
Congenital Zika Syndrome	0	1	2020	2020	4.0	low	0	0	1	0
Constipation	0	1	2016	2016	8.0	low	1	0	1	0
Cryptogenic Fibrosing Alveolitis	0	2	2017	2018	6.5	low	0	0	2	0
Cutaneous T-Cell Lymphoma	0	6	2008	2018	11.2	low	1	3	3	0
Cyst	0	1	2018	2018	6.0	low	0	0	1	0
Cystadenocarcinoma, Serous	0	1	2019	2019	5.0	low	0	0	1	0
Cystic Fibrosis	0	2	2019	2022	3.5	low	0	0	1	1
Cystic Fibrosis of Pancreas	0	2	2019	2022	3.5	low	0	0	1	1
Degenerative Diseases, Central Nervous System	0	1	2018	2018	6.0	low	0	0	1	0
Dehydration	0	1	2018	2018	6.0	low	1	0	1	0
Diabetes Mellitus, Adult-Onset	0	1	2023	2023	1.0	low	0	0	0	1
Diabetes Mellitus, Type 2	0	1	2023	2023	1.0	low	0	0	0	1
Diarrhea	0	8	2012	2021	7.6	low	7	0	7	1
Diffuse Intrinsic Pontine Glioma	1	7	2020	2023	3.1	low	1	0	4	3
Diffuse Large B-Cell Lymphoma	0	12	2009	2021	8.1	low	4	1	10	1
Diffuse Lymphocytic Lymphoma, Poorly-Differentiated	0	2	2010	2012	13.0	low	0	1	1	0
Diffuse Mixed Small and Large Cell Lymphoma	0	2	2013	2015	10.0	low	1	0	2	0
Digestive System Neoplasms	0	1	2018	2018	6.0	low	0	0	1	0
DIPG Brain Tumors	0	7	2020	2023	3.1	low	1	0	4	3
Disease Exacerbation	0	17	2008	2021	9.3	low	8	2	14	1
Disease Models, Animal	0	27	2010	2022	7.2	low	0	1	22	4
Drug-Related Side Effects and Adverse Reactions	0	2	2016	2016	8.0	low	0	0	2	0
Duncan Disease	0	1	2009	2009	15.0	low	0	1	0	0
Dysembryoma	0	1	2021	2021	3.0	low	0	0	0	1
Dysmyelopoietic Syndromes	0	7	2006	2018	10.0	low	6	1	6	0
EBV Infections	0	1	2023	2023	1.0	low	0	0	0	1
Electrocardiogram QT Prolonged	0	1	2008	2008	16.0	low	0	1	0	0
Electrolytes	0	1	2008	2008	16.0	low	0	1	0	0
Emesis	0	3	2012	2015	10.3	low	3	0	3	0
Endometrial Neoplasms	0	6	2011	2018	9.0	low	0	0	6	0
Endometrial Stromal Sarcoma	0	1	2013	2013	11.0	low	1	0	1	0
Enlarged Spleen	0	2	2013	2013	11.0	low	1	0	2	0
Epithelial Neoplasms	0	1	2013	2013	11.0	low	0	0	1	0
Epithelial Ovarian Cancer	0	3	2013	2022	5.7	low	0	0	2	1
Epstein-Barr Virus Infections	0	1	2023	2023	1.0	low	0	0	0	1
ER-Negative PR-Negative HER2-Negative Breast Cancer	0	9	2014	2023	6.7	low	0	0	7	2
Erythremia	0	5	2013	2020	8.8	low	4	0	5	0
Erythroderma, Sezary	0	1	2013	2013	11.0	low	1	0	1	0
Esophageal Neoplasms	0	1	2018	2018	6.0	low	0	0	1	0
Esophageal Squamous Cell Carcinoma	0	1	2018	2018	6.0	low	0	0	1	0
Ewing Sarcoma	0	2	2016	2016	8.0	low	0	0	2	0
Experimental Hepatoma	0	1	2018	2018	6.0	low	0	0	1	0
Experimental Lung Inflammation	0	1	2016	2016	8.0	low	0	0	1	0
Experimental Mammary Neoplasms	0	1	2011	2011	13.0	low	0	0	1	0
Experimental Neoplasms	0	4	2006	2021	11.2	low	0	2	1	1
Familial Nonmedullary Thyroid Cancer	0	1	2021	2021	3.0	low	0	0	0	1
Familial Waldenstrom's Macroglobulinaemia	0	2	2011	2013	12.0	low	1	0	2	0
Fatigue	0	5	2012	2018	8.8	low	5	0	5	0
Gastrointestinal Stromal Neoplasm	0	2	2009	2014	12.5	low	1	1	1	0
Gastrointestinal Stromal Tumors	0	2	2009	2014	12.5	low	1	1	1	0
Germinoblastoma	0	7	2006	2016	12.7	low	1	3	4	0
Glial Cell Tumors	0	23	2008	2023	5.5	low	3	1	14	8
Glioblastoma	1	8	2015	2021	6.5	low	1	0	7	1
Glioma	1	23	2008	2023	5.5	low	3	1	14	8
Glomerulonephritis	0	1	2022	2022	2.0	low	0	0	0	1
Gouty Arthritis	0	1	2016	2016	8.0	low	0	0	1	0
Graft vs Host Disease	1	3	2012	2021	7.0	low	2	0	2	1
Graft-Versus-Host Disease	0	3	2012	2021	7.0	low	2	0	2	1
Granulocytic Leukemia	0	3	2005	2011	16.7	low	1	2	1	0
Granulocytic Leukemia, Chronic	0	10	2005	2022	10.3	low	0	4	4	2
Granuloma, Hodgkin	0	15	2009	2018	11.0	low	8	3	12	0
Gynandroblastoma	0	1	2014	2014	10.0	low	0	0	1	0
Head and Neck Neoplasms	0	4	2009	2014	12.0	low	1	1	3	0
Headache	0	1	2022	2022	2.0	low	0	0	0	1
Heart Disease, Ischemic	0	1	2016	2016	8.0	low	0	0	1	0
Heart Diseases	0	1	2016	2016	8.0	low	0	0	1	0
Hematologic Diseases	0	2	2014	2016	9.0	low	2	0	2	0
Hematologic Malignancies	0	6	2008	2015	12.3	low	2	2	4	0
Hematologic Neoplasms	1	6	2008	2015	12.3	low	2	2	4	0
Hemorrhage	0	1	2016	2016	8.0	low	0	0	1	0
Hemorrhagic Thrombocythemia	0	4	2013	2020	8.2	low	4	0	4	0
Hepatocellular Carcinoma	0	12	2010	2021	9.8	low	0	1	10	1
Herpes Simplex	0	1	2022	2022	2.0	low	0	0	0	1
Herpes Simplex Virus Infection	0	1	2022	2022	2.0	low	0	0	0	1
HIV Coinfection	0	24	2014	2022	6.5	low	4	0	20	4
HIV Infections	1	24	2014	2022	6.5	low	4	0	20	4
Hodgkin Disease	1	15	2009	2018	11.0	low	8	3	12	0
Hormone-Dependent Neoplasms	0	1	2010	2010	14.0	low	0	1	0	0
HPV Infection	0	1	2018	2018	6.0	low	0	0	1	0
Huntington Disease	0	2	2016	2018	7.0	low	0	0	2	0
Hyponatremia	0	1	2016	2016	8.0	low	1	0	1	0
Hypophosphatemia	0	2	2011	2016	10.5	low	2	0	2	0
Hypothyroidism	0	1	2016	2016	8.0	low	0	0	1	0
Hypoxia	0	3	2011	2021	8.3	low	0	0	2	1
Idiopathic Pulmonary Fibrosis	0	2	2017	2018	6.5	low	0	0	2	0
Infection	0	2	2014	2016	9.0	low	1	0	2	0
Infections	0	2	2014	2016	9.0	low	1	0	2	0
Infections, Plasmodium	0	1	2017	2017	7.0	low	0	0	1	0
Inflammation	0	3	2015	2020	6.3	low	1	0	3	0
Innate Inflammatory Response	0	3	2015	2020	6.3	low	1	0	3	0
Invasiveness, Neoplasm	0	8	2006	2017	11.1	low	1	2	6	0
Ischemic Stroke	0	1	2021	2021	3.0	low	0	0	0	1
Kahler Disease	0	120	2006	2023	7.7	low	24	8	95	17
Kidney Failure	0	5	2015	2021	7.0	low	2	0	4	1
Kidney Neoplasms	0	7	2009	2020	10.3	low	2	1	6	0
Lassitude	0	5	2012	2018	8.8	low	5	0	5	0
Leiomyosarcoma	0	1	2013	2013	11.0	low	1	0	1	0
Leiomyosarcoma, Epithelioid	0	1	2013	2013	11.0	low	1	0	1	0
Leucocythaemia	0	7	2005	2012	15.4	low	0	4	3	0
Leukemia	1	7	2005	2012	15.4	low	0	4	3	0
Leukemia-Lymphoma, Adult T-Cell	0	3	2008	2011	14.0	low	0	1	2	0
Leukemia, Lymphoblastic, Acute, T Cell	0	2	2017	2018	6.5	low	0	0	2	0
Leukemia, Lymphocytic, Chronic, B-Cell	0	5	2007	2015	13.0	low	0	2	3	0
Leukemia, Lymphocytic, T Cell	0	1	2018	2018	6.0	low	0	0	1	0
Leukemia, Myelogenous, Chronic, BCR-ABL Positive	1	10	2005	2022	10.3	low	0	4	4	2
Leukemia, Myeloid	0	3	2005	2011	16.7	low	1	2	1	0
Leukemia, Myeloid, Acute	1	36	2008	2023	8.9	low	5	6	27	3
Leukemia, Myelomonocytic, Chronic	1	2	2017	2018	6.5	low	2	0	2	0
Leukemia, Plasma Cell	1	1	2019	2019	5.0	low	0	0	1	0
Leukemia, Plasmacytic	0	1	2019	2019	5.0	low	0	0	1	0
Leukemia, Pre-B-Cell	0	1	2017	2017	7.0	low	0	0	1	0
Leukemia, Promyelocytic, Acute	0	2	2015	2020	6.5	low	0	0	2	0
Leukemia, T-Cell	0	1	2018	2018	6.0	low	0	0	1	0
Libman-Sacks Disease	0	2	2015	2023	5.0	low	0	0	1	1
Liposarcoma	0	2	2013	2015	10.0	low	1	0	2	0
Liposarcoma, Myxoid	0	1	2013	2013	11.0	low	1	0	1	0
Liver Diseases	0	2	2018	2021	4.5	low	0	0	1	1
Liver Dysfunction	0	2	2018	2021	4.5	low	0	0	1	1
Liver Neoplasms	1	11	2012	2021	9.4	low	0	0	10	1
Local Neoplasm Recurrence	0	32	2008	2023	7.2	low	16	1	26	5
Long QT Syndrome	0	1	2008	2008	16.0	low	0	1	0	0
Lung Adenocarcinoma	0	1	2021	2021	3.0	low	0	0	0	1
Lung Injury, Acute	0	1	2017	2017	7.0	low	0	0	1	0
Lung Neoplasms	1	20	2006	2021	9.8	low	4	6	13	1
Lupus Erythematosus, Systemic	0	2	2015	2023	5.0	low	0	0	1	1
Lymph Node Metastasis	0	1	2016	2016	8.0	low	1	0	1	0
Lymphoma	1	7	2006	2016	12.7	low	1	3	4	0
Lymphoma, B-Cell	0	2	2013	2015	10.0	low	0	0	2	0
Lymphoma, Large B-Cell, Diffuse	1	12	2009	2021	8.1	low	4	1	10	1
Lymphoma, Mantle-Cell	1	2	2010	2012	13.0	low	0	1	1	0
Lymphoma, Non-Hodgkin	1	2	2013	2015	10.0	low	1	0	2	0
Lymphoma, T Cell, Peripheral	0	2	2012	2015	10.5	low	1	0	2	0
Lymphoma, T-Cell	0	2	2015	2020	6.5	low	0	0	2	0
Lymphoma, T-Cell, Cutaneous	1	6	2008	2018	11.2	low	1	3	3	0
Lymphoma, T-Cell, Peripheral	0	2	2012	2015	10.5	low	1	0	2	0
Lymphoproliferative Disorders	0	1	2009	2009	15.0	low	0	1	0	0
Malaria	0	1	2017	2017	7.0	low	0	0	1	0
Malaria, Falciparum	0	1	2018	2018	6.0	low	0	0	1	0
Malignant Melanoma	0	10	2008	2019	9.2	low	2	1	9	0
Medulloblastoma	0	3	2020	2022	3.0	low	0	0	1	2
Melanoma	1	10	2008	2019	9.2	low	2	1	9	0
Meningeal Neoplasms	0	2	2018	2022	4.0	low	0	0	1	1
Meningioma	0	1	2022	2022	2.0	low	0	0	0	1
Mesothelioma	0	3	2009	2013	13.7	low	0	2	1	0
Metastase	0	7	2010	2021	9.1	low	3	1	5	1
Micrometastases, Neoplasm	0	1	2012	2012	12.0	low	0	0	1	0
Minimal Disease, Residual	0	1	2015	2015	9.0	low	1	0	1	0
Mouth Neoplasms	0	1	2013	2013	11.0	low	0	0	1	0
Multiple Myeloma	1	120	2006	2023	7.7	low	24	8	95	17
Muscle Contraction	0	1	2017	2017	7.0	low	0	0	1	0
Muscular Atrophy, Spinal	0	3	2009	2020	7.7	low	0	1	2	0
Mycosis Fungoides	0	1	2013	2013	11.0	low	1	0	1	0
Myelodysplastic Syndromes	1	7	2006	2018	10.0	low	6	1	6	0
Myelomonocytic Leukemia, Chronic	0	2	2017	2018	6.5	low	2	0	2	0
Myeloproliferative Disorders	0	2	2012	2015	10.5	low	0	0	2	0
Myocardial Ischemia	0	1	2016	2016	8.0	low	0	0	1	0
Myxoid Liposarcoma	0	1	2013	2013	11.0	low	1	0	1	0
Nausea	0	6	2012	2017	9.7	low	6	0	6	0
Necrosis	0	1	2013	2013	11.0	low	0	0	1	0
Neoplasm Metastasis	0	7	2010	2021	9.1	low	3	1	5	1
Neoplasms	1	29	2008	2023	9.0	low	10	3	22	4
Neoplasms, Nerve Sheath	0	1	2013	2013	11.0	low	1	0	1	0
Nerve Sheath Neoplasms	0	1	2013	2013	11.0	low	1	0	1	0
Neurilemmoma	0	1	2018	2018	6.0	low	0	0	1	0
Neurilemoma	0	1	2018	2018	6.0	low	0	0	1	0
Neuroblastoma	0	10	2013	2022	6.4	low	0	0	7	3
Neurodegenerative Diseases	0	1	2018	2018	6.0	low	0	0	1	0
Neuroectodermal Tumors	0	1	2021	2021	3.0	low	0	0	0	1
Neuroendocrine Tumors	1	2	2016	2021	5.5	low	1	0	1	1
Neurofibromatosis 2	0	1	2018	2018	6.0	low	0	0	1	0
Neurovisceral Storage Disease with Vertical Supranuclear Ophthalmoplegia	0	3	2011	2017	10.7	low	0	0	3	0
Neutropenia	0	6	2012	2018	9.0	low	5	0	6	0
Niemann-Pick Disease, Type C	0	3	2011	2017	10.7	low	0	0	3	0
Ocular Toxoplasmosis	0	1	2022	2022	2.0	low	0	0	0	1
Orphan Diseases	0	3	2016	2020	6.0	low	0	0	3	0
Osteoarthritis	0	2	2013	2023	6.0	low	0	0	1	1
Osteoarthritis of Knee	0	1	2021	2021	3.0	low	0	0	0	1
Osteoarthritis, Knee	0	1	2021	2021	3.0	low	0	0	0	1
Osteogenic Sarcoma	0	1	2020	2020	4.0	low	0	0	1	0
Osteosarcoma	0	1	2020	2020	4.0	low	0	0	1	0
Ovarian Neoplasms	0	15	2011	2022	6.6	low	0	0	10	5
Pain	0	2	2016	2021	5.5	low	1	0	1	1
Pancreatic Neoplasms	1	12	2008	2022	7.6	low	1	2	5	5
Papillomavirus Infections	0	1	2018	2018	6.0	low	0	0	1	0
Parasitemia	0	1	2017	2017	7.0	low	0	0	1	0
Peripheral Nerve Diseases	0	3	2016	2018	7.3	low	3	0	3	0
Peripheral Nervous System Diseases	0	3	2016	2018	7.3	low	3	0	3	0
Ph 1 Chromosome	0	1	2007	2007	17.0	low	0	1	0	0
Plasmodium falciparum Malaria	0	1	2018	2018	6.0	low	0	0	1	0
Pneumonia	0	1	2016	2016	8.0	low	0	0	1	0
Polycythemia Vera	1	5	2013	2020	8.8	low	4	0	5	0
Precursor B-Cell Lymphoblastic Leukemia-Lymphoma	0	1	2017	2017	7.0	low	0	0	1	0
Precursor Cell Lymphoblastic Leukemia-Lymphoma	1	11	2006	2022	7.4	low	1	2	6	3
Precursor T-Cell Lymphoblastic Leukemia-Lymphoma	0	2	2017	2018	6.5	low	0	0	2	0
Pregnancy	0	1	2013	2013	11.0	low	1	0	1	0
Primary Myelofibrosis	1	6	2013	2020	9.0	low	4	0	6	0
Prostatic Neoplasms	1	14	2006	2022	10.6	low	2	3	9	2
Prostatic Neoplasms, Castration-Resistant	1	3	2013	2019	8.0	low	1	0	3	0
Recrudescence	0	27	2010	2021	7.9	low	13	1	24	2
Renal Insufficiency	0	5	2015	2021	7.0	low	2	0	4	1
Rett Syndrome	0	1	2011	2011	13.0	low	0	0	1	0
Rhabdoid Tumor	0	3	2016	2021	4.7	low	0	0	1	2
Rhabdomyosarcoma	0	1	2017	2017	7.0	low	0	0	1	0
Rheumatoid Arthritis	0	1	2018	2018	6.0	low	0	0	1	0
Sarcoma	0	6	2013	2022	5.7	low	2	0	4	2
Sarcoma, Alveolar Soft Part	0	1	2013	2013	11.0	low	1	0	1	0
Sarcoma, Clear Cell	0	1	2008	2008	16.0	low	0	1	0	0
Sarcoma, Endometrial Stromal	0	1	2013	2013	11.0	low	1	0	1	0
Sarcoma, Epithelioid	0	6	2013	2022	5.7	low	2	0	4	2
Sarcoma, Ewing	0	2	2016	2016	8.0	low	0	0	2	0
Sarcoma, Synovial	0	1	2013	2013	11.0	low	1	0	1	0
Sensitivity and Specificity	0	2	2011	2019	9.0	low	0	0	2	0
Sex Cord-Gonadal Stromal Tumors	0	1	2014	2014	10.0	low	0	0	1	0
Sezary Syndrome	0	1	2013	2013	11.0	low	1	0	1	0
Skin Neoplasms	1	11	2008	2019	9.5	low	3	2	9	0
Small Cell Lung Carcinoma	0	2	2010	2013	12.5	low	1	1	1	0
Squamous Cell Carcinoma of Head and Neck	0	2	2013	2017	9.0	low	0	0	2	0
Stomach Neoplasms	1	4	2012	2021	5.2	low	0	0	1	3
Synovioma	0	1	2013	2013	11.0	low	1	0	1	0
T-Cell Lymphoma	0	2	2015	2020	6.5	low	0	0	2	0
Teratoma	0	1	2021	2021	3.0	low	0	0	0	1
Thrombocythemia	0	1	2013	2013	11.0	low	0	0	1	0
Thrombocythemia, Essential	0	4	2013	2020	8.2	low	4	0	4	0
Thrombocytopenia	0	15	2011	2021	9.1	low	10	0	14	1
Thrombopenia	0	15	2011	2021	9.1	low	10	0	14	1
Thyroid Cancer, Anaplastic	0	4	2012	2023	9.0	low	0	0	3	1
Thyroid Carcinoma, Anaplastic	0	4	2012	2023	9.0	low	0	0	3	1
Thyroid Neoplasms	1	6	2012	2023	8.3	low	0	0	4	2
Toxoplasmosis, Ocular	0	1	2022	2022	2.0	low	0	0	0	1
Triple Negative Breast Neoplasms	0	9	2014	2023	6.7	low	0	0	7	2
Trypanosomiasis, African	0	1	2015	2015	9.0	low	0	0	1	0
Tumor Lysis Syndrome	0	1	2008	2008	16.0	low	0	1	0	0
Tumour Lysis Syndrome	0	1	2008	2008	16.0	low	0	1	0	0
Urinary Bladder Neoplasms	0	2	2013	2023	6.0	low	0	0	1	1
Uterine Cervical Neoplasms	0	3	2016	2023	5.0	low	0	0	2	1
Uveal Neoplasms	0	2	2012	2019	8.5	low	0	0	2	0
Viremia	0	2	2016	2017	7.5	low	1	0	2	0
Vomiting	0	3	2012	2015	10.3	low	3	0	3	0
Waldenstrom Macroglobulinemia	1	2	2011	2013	12.0	low	1	0	2	0
Wilms Tumor	0	1	2015	2015	9.0	low	0	0	1	0
Zika Virus Infection	0	1	2020	2020	4.0	low	0	0	1	0

Safety/Toxicity (22)

Article	Year
Panobinostat enhances NK cell cytotoxicity in soft tissue sarcoma. Clinical and experimental immunology, , 08-19, Volume: 209, Issue:2	2022
Enhanced cytotoxicity of bisantrene when combined with venetoclax, panobinostat, decitabine and olaparib in acute myeloid leukemia cells. Leukemia & lymphoma, , Volume: 63, Issue:7	2022
Abrogation of histone deacetylases (HDACs) decreases survival of chronic myeloid leukemia cells: New insight into attenuating effects of the PI3K/c-Myc axis on panobinostat cytotoxicity. Cell biology international, , Volume: 45, Issue:5	2021
Efficacy and safety of oral panobinostat plus subcutaneous bortezomib and oral dexamethasone in patients with relapsed or relapsed and refractory multiple myeloma (PANORAMA 3): an open-label, randomised, phase 2 study. The Lancet. Oncology, , Volume: 22, Issue:1	2021
Phase II, Multicenter, Single-Arm, Open-Label Study to Evaluate the Efficacy and Safety of Panobinostat in Combination with Bortezomib and Dexamethasone in Japanese Patients with Relapsed or Relapsed-and-Refractory Multiple Myeloma. Acta haematologica, , Volume: 144, Issue:3	2021
Safety, pharmacokinetics, and pharmacodynamics of panobinostat in children, adolescents, and young adults with relapsed acute myeloid leukemia. Cancer, , 11-01, Volume: 126, Issue:21	2020
Anti-leukemic effects of histone deacetylase (HDAC) inhibition in acute lymphoblastic leukemia (ALL) cells: Shedding light on mitigating effects of NF-κB and autophagy on panobinostat cytotoxicity. European journal of pharmacology, , May-15, Volume: 875	2020
A comparative safety review of histone deacetylase inhibitors for the treatment of myeloma. Expert opinion on drug safety, , Volume: 18, Issue:7	2019
Incidence and management of adverse events associated with panobinostat in the treatment of relapsed/refractory multiple myeloma. Journal of oncology pharmacy practice : official publication of the International Society of Oncology Pharmacy Practitioners, , Volume: 25, Issue:3	2019
The distribution, clearance, and brainstem toxicity of panobinostat administered by convection-enhanced delivery. Journal of neurosurgery. Pediatrics, , Volume: 22, Issue:3	2018
Optimal Management of Histone Deacetylase Inhibitor-Related Adverse Events in Patients With Multiple Myeloma: A Focus on Panobinostat. Clinical lymphoma, myeloma & leukemia, , Volume: 18, Issue:8	2018
Panobinostat plus bortezomib and dexamethasone: impact of dose intensity and administration frequency on safety in the PANORAMA 1 trial. British journal of haematology, , Volume: 179, Issue:1	2017
Efficacy and Safety of Panobinostat in Relapsed or/and Refractory Multiple Myeloma: Meta Analyses of Clinical Trials and Systematic Review. Scientific reports, , 06-07, Volume: 6	2016
Synergistic cytotoxicity of busulfan, melphalan, gemcitabine, panobinostat, and bortezomib in lymphoma cells. Leukemia & lymphoma, , Volume: 57, Issue:11	2016
Toxicity and in vitro activity of HIV-1 latency-reversing agents in primary CNS cells. Journal of neurovirology, , Volume: 22, Issue:4	2016
Phase I study evaluating the safety and efficacy of oral panobinostat in combination with radiotherapy or chemoradiotherapy in patients with inoperable stage III non-small-cell lung cancer. Anti-cancer drugs, , Volume: 26, Issue:10	2015
A phase I, open-label, multicenter study to evaluate the pharmacokinetics and safety of oral panobinostat in patients with advanced solid tumors and varying degrees of renal function. Cancer chemotherapy and pharmacology, , Volume: 75, Issue:1	2015
A phase I, open-label, multicenter study to evaluate the pharmacokinetics and safety of oral panobinostat in patients with advanced solid tumors and various degrees of hepatic function. Cancer chemotherapy and pharmacology, , Volume: 74, Issue:5	2014
The antimelanoma activity of the histone deacetylase inhibitor panobinostat (LBH589) is mediated by direct tumor cytotoxicity and increased tumor immunogenicity. Melanoma research, , Volume: 23, Issue:5	2013
Histone deacetylase inhibition affects sodium iodide symporter expression and induces 131I cytotoxicity in anaplastic thyroid cancer cells. Thyroid : official journal of the American Thyroid Association, , Volume: 23, Issue:7	2013
Cotreatment with panobinostat and JAK2 inhibitor TG101209 attenuates JAK2V617F levels and signaling and exerts synergistic cytotoxic effects against human myeloproliferative neoplastic cells. Blood, , Dec-03, Volume: 114, Issue:24	2009
Mitochondrial Bax translocation partially mediates synergistic cytotoxicity between histone deacetylase inhibitors and proteasome inhibitors in glioma cells. Neuro-oncology, , Volume: 10, Issue:3	2008

Pharmacokinetics (11)

Article	Year
Physiologically-based pharmacokinetic model for alectinib, ruxolitinib, and panobinostat in the presence of cancer, renal impairment, and hepatic impairment. Biopharmaceutics & drug disposition, , Volume: 42, Issue:6	2021
Safety, pharmacokinetics, and pharmacodynamics of panobinostat in children, adolescents, and young adults with relapsed acute myeloid leukemia. Cancer, , 11-01, Volume: 126, Issue:21	2020
Characterizing the pharmacokinetics of panobinostat in a non-human primate model for the treatment of diffuse intrinsic pontine glioma. Cancer chemotherapy and pharmacology, , Volume: 85, Issue:4	2020
The distribution, clearance, and brainstem toxicity of panobinostat administered by convection-enhanced delivery. Journal of neurosurgery. Pediatrics, , Volume: 22, Issue:3	2018
Physiologically Based Pharmacokinetic Model Predictions of Panobinostat (LBH589) as a Victim and Perpetrator of Drug-Drug Interactions. Drug metabolism and disposition: the biological fate of chemicals, , Volume: 45, Issue:12	2017
Clinical pharmacokinetics of panobinostat, a novel histone deacetylase (HDAC) inhibitor: review and perspectives. Xenobiotica; the fate of foreign compounds in biological systems, , Volume: 47, Issue:4	2017
Population pharmacokinetics of intravenous and oral panobinostat in patients with hematologic and solid tumors. European journal of clinical pharmacology, , Volume: 71, Issue:6	2015
A phase I, open-label, multicenter study to evaluate the pharmacokinetics and safety of oral panobinostat in patients with advanced solid tumors and varying degrees of renal function. Cancer chemotherapy and pharmacology, , Volume: 75, Issue:1	2015
A phase I, open-label, multicenter study to evaluate the pharmacokinetics and safety of oral panobinostat in patients with advanced solid tumors and various degrees of hepatic function. Cancer chemotherapy and pharmacology, , Volume: 74, Issue:5	2014
A phase I, pharmacokinetic, and pharmacodynamic study of panobinostat, an HDAC inhibitor, combined with erlotinib in patients with advanced aerodigestive tract tumors. Clinical cancer research : an official journal of the American Association for Cancer Research, , Mar-15, Volume: 20, Issue:6	2014
Effect of ketoconazole-mediated CYP3A4 inhibition on clinical pharmacokinetics of panobinostat (LBH589), an orally active histone deacetylase inhibitor. Cancer chemotherapy and pharmacology, , Volume: 68, Issue:3	2011

Bioavailability (10)

Article	Year
Molecular mechanisms underlying the clinical efficacy of panobinostat involve Stochasticity of epigenetic signaling, sensitization to anticancer drugs, and induction of cellular cell death related to cellular stresses. Biomedicine & pharmacotherapy = Biomedecine & pharmacotherapie, , Volume: 164	2023
PDI inhibitor LTI6426 enhances panobinostat efficacy in preclinical models of multiple myeloma. Cancer chemotherapy and pharmacology, , Volume: 89, Issue:5	2022
Panobinostat penetrates the blood-brain barrier and achieves effective brain concentrations in a murine model. Cancer chemotherapy and pharmacology, , Volume: 88, Issue:3	2021
A High-Throughput Screen of a Library of Therapeutics Identifies Cytotoxic Substrates of P-glycoprotein. Molecular pharmacology, , Volume: 96, Issue:5	2019
LBH589, A Hydroxamic Acid-Derived HDAC Inhibitor, is Neuroprotective in Mouse Models of Huntington's Disease. Journal of Huntington's disease, , 12-15, Volume: 5, Issue:4	2016
Discovery of Selective Histone Deacetylase 6 Inhibitors Using the Quinazoline as the Cap for the Treatment of Cancer. Journal of medicinal chemistry, , Feb-25, Volume: 59, Issue:4	2016
Population pharmacokinetics of intravenous and oral panobinostat in patients with hematologic and solid tumors. European journal of clinical pharmacology, , Volume: 71, Issue:6	2015
A phase I dose-escalation study of intravenous panobinostat in patients with lymphoma and solid tumors. Investigational new drugs, , Volume: 31, Issue:4	2013
The effect of food on the bioavailability of panobinostat, an orally active pan-histone deacetylase inhibitor, in patients with advanced cancer. Cancer chemotherapy and pharmacology, , Volume: 69, Issue:2	2012
Discovery, synthesis, and pharmacological evaluation of spiropiperidine hydroxamic acid based derivatives as structurally novel histone deacetylase (HDAC) inhibitors. Journal of medicinal chemistry, , Apr-28, Volume: 54, Issue:8	2011

Dosage (27)

Article	Year
Central Nervous System Distribution of Panobinostat in Preclinical Models to Guide Dosing for Pediatric Brain Tumors. The Journal of pharmacology and experimental therapeutics, , Volume: 387, Issue:3	2023
Panobinostat in combination with bortezomib and dexamethasone in multiply relapsed and refractory myeloma; UK routine care cohort. PloS one, , Volume: 17, Issue:7	2022
Panobinostat in adults with H3 K27M-mutant diffuse midline glioma: a single-center experience. Journal of neuro-oncology, , Volume: 157, Issue:1	2022
Efficacy and safety of oral panobinostat plus subcutaneous bortezomib and oral dexamethasone in patients with relapsed or relapsed and refractory multiple myeloma (PANORAMA 3): an open-label, randomised, phase 2 study. The Lancet. Oncology, , Volume: 22, Issue:1	2021
Phase I study of the mTOR inhibitor everolimus in combination with the histone deacetylase inhibitor panobinostat in patients with advanced clear cell renal cell carcinoma. Investigational new drugs, , Volume: 38, Issue:4	2020
TBX2 is a neuroblastoma core regulatory circuitry component enhancing MYCN/FOXM1 reactivation of DREAM targets. Nature communications, , 11-19, Volume: 9, Issue:1	2018
Treatment patterns and medication adherence among patients diagnosed with multiple myeloma and treated with panobinostat. Future oncology (London, England), , Volume: 14, Issue:21	2018
Physiologically Based Pharmacokinetic Model Predictions of Panobinostat (LBH589) as a Victim and Perpetrator of Drug-Drug Interactions. Drug metabolism and disposition: the biological fate of chemicals, , Volume: 45, Issue:12	2017
Panobinostat plus bortezomib and dexamethasone: impact of dose intensity and administration frequency on safety in the PANORAMA 1 trial. British journal of haematology, , Volume: 179, Issue:1	2017
A Novel Indication for Panobinostat as a Senolytic Drug in NSCLC and HNSCC. Scientific reports, , 05-15, Volume: 7, Issue:1	2017
A phase II study of panobinostat in patients with primary myelofibrosis (PMF) and post-polycythemia vera/essential thrombocythemia myelofibrosis (post-PV/ET MF). Leukemia research, , Volume: 53	2017
Pharmacogenomics and histone deacetylase inhibitors. Pharmacogenomics, , Volume: 17, Issue:16	2016
Development of Allosteric Hydrazide-Containing Class I Histone Deacetylase Inhibitors for Use in Acute Myeloid Leukemia. Journal of medicinal chemistry, , 11-10, Volume: 59, Issue:21	2016
Clinical pharmacokinetics of panobinostat, a novel histone deacetylase (HDAC) inhibitor: review and perspectives. Xenobiotica; the fate of foreign compounds in biological systems, , Volume: 47, Issue:4	2017
Population pharmacokinetics of intravenous and oral panobinostat in patients with hematologic and solid tumors. European journal of clinical pharmacology, , Volume: 71, Issue:6	2015
Phase I study of panobinostat and imatinib in patients with treatment-refractory metastatic gastrointestinal stromal tumors. British journal of cancer, , Mar-04, Volume: 110, Issue:5	2014
A phase 1/2 study of oral panobinostat combined with melphalan for patients with relapsed or refractory multiple myeloma. Annals of hematology, , Volume: 93, Issue:1	2014
Panobinostat in lymphoid and myeloid malignancies. Expert opinion on investigational drugs, , Volume: 22, Issue:9	2013
Phase Ia/II, two-arm, open-label, dose-escalation study of oral panobinostat administered via two dosing schedules in patients with advanced hematologic malignancies. Leukemia, , Volume: 27, Issue:8	2013
A phase I dose-escalation study of intravenous panobinostat in patients with lymphoma and solid tumors. Investigational new drugs, , Volume: 31, Issue:4	2013
Sustained inhibition of deacetylases is required for the antitumor activity of the histone deactylase inhibitors panobinostat and vorinostat in models of colorectal cancer. Investigational new drugs, , Volume: 31, Issue:4	2013
The prostate cancer blocking potential of the histone deacetylase inhibitor LBH589 is not enhanced by the multi receptor tyrosine kinase inhibitor TKI258. Investigational new drugs, , Volume: 31, Issue:2	2013
Phase I study of panobinostat in combination with bevacizumab for recurrent high-grade glioma. Journal of neuro-oncology, , Volume: 107, Issue:1	2012
Effect of ketoconazole-mediated CYP3A4 inhibition on clinical pharmacokinetics of panobinostat (LBH589), an orally active histone deacetylase inhibitor. Cancer chemotherapy and pharmacology, , Volume: 68, Issue:3	2011
Discovery of (2E)-3-{2-butyl-1-[2-(diethylamino)ethyl]-1H-benzimidazol-5-yl}-N-hydroxyacrylamide (SB939), an orally active histone deacetylase inhibitor with a superior preclinical profile. Journal of medicinal chemistry, , Jul-14, Volume: 54, Issue:13	2011
A phase I study of panobinostat in combination with gemcitabine in the treatment of solid tumors. Clinical advances in hematology & oncology : H&O, , Volume: 9, Issue:3	2011
Targeting tumor angiogenesis with histone deacetylase inhibitors: the hydroxamic acid derivative LBH589. Clinical cancer research : an official journal of the American Association for Cancer Research, , Jan-15, Volume: 12, Issue:2	2006

Interactions (32)

Article	Year
Panobinostat (LBH589) combined with AM1241 induces cervical cancer cell apoptosis through autophagy pathway. BMC pharmacology & toxicology, , 09-22, Volume: 24, Issue:1	2023
Histone Deacetylase Inhibitor Panobinostat Benefits the Therapeutic Efficacy of Oncolytic Herpes Simplex Virus Combined with PD-1/PD-L1 Blocking in Glioma and Squamous Cell Carcinoma Models. Viruses, , 12-15, Volume: 14, Issue:12	2022
Histone deacetylase inhibitor panobinostat in combination with rapamycin confers enhanced efficacy against triple-negative breast cancer. Experimental cell research, , 12-01, Volume: 421, Issue:1	2022
Enhanced cytotoxicity of bisantrene when combined with venetoclax, panobinostat, decitabine and olaparib in acute myeloid leukemia cells. Leukemia & lymphoma, , Volume: 63, Issue:7	2022
Pan-HDAC inhibitor panobinostat, as a single agent or in combination with PI3K inhibitor, induces apoptosis in APL cells: An emerging approach to overcome MSC-induced resistance. The international journal of biochemistry & cell biology, , Volume: 122	2020
Phase I study of the mTOR inhibitor everolimus in combination with the histone deacetylase inhibitor panobinostat in patients with advanced clear cell renal cell carcinoma. Investigational new drugs, , Volume: 38, Issue:4	2020
Successful treatment of refractory metastatic neuroblastoma with panobinostat in combination with chemotherapy agents and iodine-131-meta-iodobenzylguanidine therapy. Journal of oncology pharmacy practice : official publication of the International Society of Oncology Pharmacy Practitioners, , Volume: 26, Issue:2	2020
Polyanionic carbosilane dendrimers as a new adjuvant in combination with latency reversal agents for HIV treatment. Journal of nanobiotechnology, , May-21, Volume: 17, Issue:1	2019
Epigenetic Therapy with Panobinostat Combined with Bicalutamide Rechallenge in Castration-Resistant Prostate Cancer. Clinical cancer research : an official journal of the American Association for Cancer Research, , 01-01, Volume: 25, Issue:1	2019
Panobinostat in combination with rituximab in heavily pretreated diffuse large B-cell lymphoma: Results of a phase II study. Hematological oncology, , Volume: 36, Issue:4	2018
Physiologically Based Pharmacokinetic Model Predictions of Panobinostat (LBH589) as a Victim and Perpetrator of Drug-Drug Interactions. Drug metabolism and disposition: the biological fate of chemicals, , Volume: 45, Issue:12	2017
Phase-I and randomized phase-II trial of panobinostat in combination with ICE (ifosfamide, carboplatin, etoposide) in relapsed or refractory classical Hodgkin lymphoma. Leukemia & lymphoma, , Volume: 59, Issue:4	2018
A Phase I/II Trial of Panobinostat in Combination With Lenalidomide in Patients With Relapsed or Refractory Hodgkin Lymphoma. Clinical lymphoma, myeloma & leukemia, , Volume: 17, Issue:6	2017
Epigenetic drug combination overcomes osteoblast-induced chemoprotection in pediatric acute lymphoid leukemia. Leukemia research, , Volume: 56	2017
Panobinostat in combination with bortezomib in patients with relapsed or refractory peripheral T-cell lymphoma: an open-label, multicentre phase 2 trial. The Lancet. Haematology, , Volume: 2, Issue:8	2015
Panobinostat PK/PD profile in combination with bortezomib and dexamethasone in patients with relapsed and relapsed/refractory multiple myeloma. European journal of clinical pharmacology, , Volume: 72, Issue:2	2016
Phase I study evaluating the safety and efficacy of oral panobinostat in combination with radiotherapy or chemoradiotherapy in patients with inoperable stage III non-small-cell lung cancer. Anti-cancer drugs, , Volume: 26, Issue:10	2015
The HDAC Inhibitors Scriptaid and LBH589 Combined with the Oncolytic Virus Delta24-RGD Exert Enhanced Anti-Tumor Efficacy in Patient-Derived Glioblastoma Cells. PloS one, , Volume: 10, Issue:5	2015
Phase II study of panobinostat in combination with bevacizumab for recurrent glioblastoma and anaplastic glioma. Neuro-oncology, , Volume: 17, Issue:6	2015
Treatment of resistant metastatic melanoma using sequential epigenetic therapy (decitabine and panobinostat) combined with chemotherapy (temozolomide). Cancer chemotherapy and pharmacology, , Volume: 74, Issue:4	2014
A phase I, pharmacokinetic, and pharmacodynamic study of panobinostat, an HDAC inhibitor, combined with erlotinib in patients with advanced aerodigestive tract tumors. Clinical cancer research : an official journal of the American Association for Cancer Research, , Mar-15, Volume: 20, Issue:6	2014
A phase 1/2 study of oral panobinostat combined with melphalan for patients with relapsed or refractory multiple myeloma. Annals of hematology, , Volume: 93, Issue:1	2014
Preclinical screening of histone deacetylase inhibitors combined with ABT-737, rhTRAIL/MD5-1 or 5-azacytidine using syngeneic Vk*MYC multiple myeloma. Cell death & disease, , Sep-12, Volume: 4	2013
PANORAMA 2: panobinostat in combination with bortezomib and dexamethasone in patients with relapsed and bortezomib-refractory myeloma. Blood, , Oct-03, Volume: 122, Issue:14	2013
Identification of unique synergistic drug combinations associated with downexpression of survivin in a preclinical breast cancer model system. Anti-cancer drugs, , Volume: 23, Issue:3	2012
A phase I trial of oral administration of panobinostat in combination with paclitaxel and carboplatin in patients with solid tumors. Cancer chemotherapy and pharmacology, , Volume: 70, Issue:3	2012
[Reversal effect of LBH589 alone or in combination with bortezomib on drug-resistance in myeloid leukemia and its mechanism]. Zhonghua xue ye xue za zhi = Zhonghua xueyexue zazhi, , Volume: 32, Issue:8	2011
Phase II study of melphalan, thalidomide and prednisone combined with oral panobinostat in patients with relapsed/refractory multiple myeloma. Leukemia & lymphoma, , Volume: 53, Issue:9	2012
Preclinical activity of LBH589 alone or in combination with chemotherapy in a xenogeneic mouse model of human acute lymphoblastic leukemia. Leukemia, , Volume: 26, Issue:7	2012
Phase I study of panobinostat in combination with bevacizumab for recurrent high-grade glioma. Journal of neuro-oncology, , Volume: 107, Issue:1	2012
A phase I study of panobinostat in combination with gemcitabine in the treatment of solid tumors. Clinical advances in hematology & oncology : H&O, , Volume: 9, Issue:3	2011
A phase I study of oral panobinostat alone and in combination with docetaxel in patients with castration-resistant prostate cancer. Cancer chemotherapy and pharmacology, , Volume: 66, Issue:1	2010