Page last updated: 2024-08-03 10:29:34

lde225

Description

sonidegib: specific Smoothened/Smo antagonist [MeSH]

sonidegib : A member of the classo of biphenyls that is the amide obtained by formal condensation of the carboxy group of 2-methyl-4'-(trifluoromethoxy)[1,1'-biphenyl]-3-carboxylic acid with the amino group of 6-(2,6-dimethylmorpholin-4-yl)pyridin-3-amine. Used (as its phosphate salt) for treatment of locally advanced basal cell carcinoma. [CHeBI]

Cross-References

ID Source	ID
PubMed CID	24775005
CHEMBL ID	2105737
SCHEMBL ID	554455
CHEBI ID	90863
MeSH ID	M0561497

Synonyms (87)

Synonym
HY-10296
956697-53-3
nvp-lde225
D10119
sonidegib (usan/inn)
erismodegib
lde 225
lde-225
odomzo
(1,1'-biphenyl)-3-carboxamide, n-(6-((2r,6s)-2,6-dimethyl-4-morpholinyl)-3-pyridinyl)-2- methyl-4'-(trifluoromethoxy)-, rel-
n-(6-((2s,6r)-2,6-dimethylmorpholino)pyridin-3-yl)-2-methyl-4'-(trifluoromethoxy)biphenyl-3-carboxamide
0rlu3vtk5m ,
sonidegib [usan:inn]
sonidegib
erismodegib [usan:inn]
unii-0rlu3vtk5m
odomozo
n-(6-((2r,6s)-2,6-dimethylmorpholin-4-yl)pyridin-3-yl)-2-methyl-4'- (trifluoromethoxy)biphenyl-3-carboxamide
nvp-lde 225
n-(6-((cis-2,6-dimethylmorpholin-4-yl)-3-pyridyl)-2-methyl-3-(4-(trifluoromethoxy)phenyl)benzamide
nvp-lde-225
CHEMBL2105737
AKOS015994541
BCP9001014
bdbm50394562
HY-16582A
LDE225 ,
NCGC00250382-01
CS-0904
sonidegib [usan]
n-(6-((2r,6s)-2,6-dimethylmorpholin-4-yl)pyridin-3-yl)-2-methyl-4'-(trifluoromethoxy)biphenyl-3-carboxamide
(1,1'-biphenyl)-3-carboxamide, n-(6-((2r,6s)-2,6-dimethyl-4-morpholinyl)-3-pyridinyl)-2-methyl-4'-(trifluoromethoxy)-, rel-
sonidegib [inn]
sonidegib [mi]
sonidegib [who-dd]
S2151
BRD-K19796430-001-01-5
gtpl8199
erismodegib (deleted inn)
n-[6-[(2s,6r)-2,6-dimethylmorpholin-4-yl]pyridin-3-yl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide
MLS006011198
smr004702967
SCHEMBL554455
EE-0005
CHEBI:90863 ,
rel-n-{6-[(2r,6s)-2,6-dimethylmorpholin-4-yl]pyridin-3-yl}-2-methyl-4'-(trifluoromethoxy)[1,1'-biphenyl]-3-carboxamide
lde225 diphosphate
lde225 (nvp-lde225,erismodegib)
AC-32799
n-(6-((2r,6s)-2,6-dimethylmorpholino)pyridin-3-yl)-2-methyl-4'-(trifluoromethoxy)biphenyl-3-carboxamide
lde225 (nvp-lde225; erismodegib)
DB09143
n-[6-(cis-2,6-dimethylmorpholin-4-yl)pyridin-3-yl]-2-methyl-4'-(trifluoromethoxy)[1,1'-biphenyl]-3-carboxamide
EX-A409
NCGC00250382-05
lde225(nvp-lde225)
SW218115-2
nvp-lde225(erismodegib)
sonidegib (lde-225)
956697-53-3 (free base)
n-(6-((2r,6s)-2,6-dimethylmorpholino)pyridin-3-yl)-2-methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-carboxamide
[1,1'-biphenyl]-3-carboxamide, n-[6-[(2r,6s)-2,6-dimethyl-4-morpholinyl]-3-pyridinyl]-2-methyl-4'-(t
mfcd16038928
lde225 (nvp-lde225, erismodegib)
Q22075856
BCP02275
rel-n-[6-[(2r,6s)-2,6-dimethyl-4-morpholinyl]-3-pyridinyl]-2-methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-carboxamide
CCG-264935
NCGC00250382-07
nsc761385
n-[6-[(2r,6s)-2,6-dimethyl-4-morphlinyl]-3-pyridinyl]-2-methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-carboxamide
nsc-761385
n-(6-(cis-2,6-dimethylmorpholino)pyridin-3-yl)-2-methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-carboxamide
DTXSID501009335 ,
sonidegib phospate
nsc-761386
nsc761386
sonidegib (nvp-lde225)
n-{6-[(2r,6s)-2,6-dimethylmorpholin-4-yl]pyridin-3-yl}-2-methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-carboxamide
EN300-7362818
Z2588040168
rel-n-(6-((2r,6s)-2,6-dimethylmorpholin-4-yl)pyridin-3-yl)-2-methyl-4'-(trifluoromethoxy)(1,1'-biphenyl)-3-carboxamide
n-(6-(cis-2,6-dimethylmorpholin-4-yl)pyridin-3-yl)-2-methyl-4'-(trifluoromethoxy)(1,1'-biphenyl)-3-carboxamide
smoothened antagonist lde225
l01xx48
dtxcid101436164
sonidegibum

Roles (3)

Role	Description
antineoplastic agent	A substance that inhibits or prevents the proliferation of neoplasms.
SMO receptor antagonist	An antagonist that interferes with the action of smoothened (SMO) receptor.
Hedgehog signaling pathway inhibitor	Any pathway inhibitor that inhibits the Hedgehog signalling pathway.

Drug Classes (7)

Class	Description
morpholines	Any compound containing morpholine as part of its structure.
aminopyridine	Compounds containing a pyridine skeleton substituted by one or more amine groups.
biphenyls	Benzenoid aromatic compounds containing two phenyl or substituted-phenyl groups which are joined together by a single bond.
benzamides
aromatic ether	Any ether in which the oxygen is attached to at least one aryl substituent.
organofluorine compound	An organofluorine compound is a compound containing at least one carbon-fluorine bond.
tertiary amino compound	A compound formally derived from ammonia by replacing three hydrogen atoms by organyl groups.

Protein Targets (4)

Potency Measurements

Protein	Taxonomy	Measurement	Average (mM)	Bioassay(s)
EWS/FLI fusion protein	Homo sapiens (human)	Potency	15.2922	AID1259252; AID1259253; AID1259255; AID1259256
Spike glycoprotein	Severe acute respiratory syndrome-related coronavirus	Potency	39.8107	AID1479145

Inhibition Measurements

Protein	Taxonomy	Measurement	Average (mM)	Bioassay(s)
Sonic hedgehog protein	Mus musculus (house mouse)	IC50	0.0055	AID1057692
Smoothened homolog	Homo sapiens (human)	Ki	0.0060	AID695425

Bioassays (86)

Assay ID	Title	Year	Journal	Article
AID1347119	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Confirmatory screen for MG 63 (6-TG R) cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4 ISSN: 1949-2553	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347123	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Confirmatory screen for Rh41 cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4 ISSN: 1949-2553	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347109	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Confirmatory screen for NB1643 cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4 ISSN: 1949-2553	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
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.
AID1347122	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Confirmatory screen for U-2 OS cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4 ISSN: 1949-2553	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347129	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Confirmatory screen for SK-N-SH cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4 ISSN: 1949-2553	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347101	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for BT-12 cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4 ISSN: 1949-2553	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347107	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for Rh30 cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4 ISSN: 1949-2553	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347092	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for A673 cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4 ISSN: 1949-2553	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1745845	Primary qHTS for Inhibitors of ATXN expression	2022	The Journal of biological chemistry, 08, Volume: 298, Issue:8 ISSN: 1083-351X
AID1347124	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Confirmatory screen for RD cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4 ISSN: 1949-2553	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347098	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for SK-N-SH cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4 ISSN: 1949-2553	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347116	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Confirmatory screen for SJ-GBM2 cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4 ISSN: 1949-2553	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347121	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Confirmatory screen for control Hh wild type fibroblast cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4 ISSN: 1949-2553	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347086	qHTS for Inhibitors of the Functional Ribonucleoprotein Complex (vRNP) of Lymphocytic Choriomeningitis Arenaviruses (LCMV): LCMV Primary Screen - GLuc reporter signal	2020	Antiviral research, 01, Volume: 173ISSN: 1872-9096	A cell-based, infectious-free, platform to identify inhibitors of lassa virus ribonucleoprotein (vRNP) activity.
AID1347114	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Confirmatory screen for DAOY cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4 ISSN: 1949-2553	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347117	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Confirmatory screen for BT-37 cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4 ISSN: 1949-2553	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347128	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Confirmatory screen for OHS-50 cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4 ISSN: 1949-2553	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347096	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for U-2 OS cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4 ISSN: 1949-2553	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347115	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Confirmatory screen for NB-EBc1 cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4 ISSN: 1949-2553	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347091	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for SJ-GBM2 cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4 ISSN: 1949-2553	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
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.
AID1347102	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for Rh18 cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4 ISSN: 1949-2553	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347112	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Confirmatory screen for BT-12 cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4 ISSN: 1949-2553	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347154	Primary screen GU AMC 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.
AID1347090	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for DAOY cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4 ISSN: 1949-2553	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347099	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for NB1643 cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4 ISSN: 1949-2553	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347111	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Confirmatory screen for SK-N-MC cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4 ISSN: 1949-2553	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347106	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for control Hh wild type fibroblast cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4 ISSN: 1949-2553	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
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.
AID1508630	Primary qHTS for small molecule stabilizers of the endoplasmic reticulum resident proteome: Secreted ER Calcium Modulated Protein (SERCaMP) assay	2021	Cell reports, 04-27, Volume: 35, Issue:4 ISSN: 2211-1247	A target-agnostic screen identifies approved drugs to stabilize the endoplasmic reticulum-resident proteome.
AID1347110	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Confirmatory screen for A673 cells)	2018	Oncotarget, Jan-12, Volume: 9, Issue:4 ISSN: 1949-2553	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347103	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for OHS-50 cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4 ISSN: 1949-2553	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347097	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for Saos-2 cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4 ISSN: 1949-2553	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347095	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for NB-EBc1 cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4 ISSN: 1949-2553	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347083	qHTS for Inhibitors of the Functional Ribonucleoprotein Complex (vRNP) of Lassa (LASV) Arenavirus: Viability assay - alamar blue signal for LASV Primary Screen	2020	Antiviral research, 01, Volume: 173ISSN: 1872-9096	A cell-based, infectious-free, platform to identify inhibitors of lassa virus ribonucleoprotein (vRNP) activity.
AID1347100	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for LAN-5 cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4 ISSN: 1949-2553	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347094	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for BT-37 cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4 ISSN: 1949-2553	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347125	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Confirmatory screen for Rh18 cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4 ISSN: 1949-2553	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347108	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for Rh41 cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4 ISSN: 1949-2553	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347093	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for SK-N-MC cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4 ISSN: 1949-2553	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347082	qHTS for Inhibitors of the Functional Ribonucleoprotein Complex (vRNP) of Lassa (LASV) Arenavirus: LASV Primary Screen - GLuc reporter signal	2020	Antiviral research, 01, Volume: 173ISSN: 1872-9096	A cell-based, infectious-free, platform to identify inhibitors of lassa virus ribonucleoprotein (vRNP) activity.
AID1347113	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Confirmatory screen for LAN-5 cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4 ISSN: 1949-2553	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347089	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for TC32 cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4 ISSN: 1949-2553	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347118	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Confirmatory screen for TC32 cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4 ISSN: 1949-2553	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347126	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Confirmatory screen for Rh30 cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4 ISSN: 1949-2553	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347127	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Confirmatory screen for Saos-2 cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4 ISSN: 1949-2553	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347105	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for MG 63 (6-TG R) cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4 ISSN: 1949-2553	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID1347104	qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for RD cells	2018	Oncotarget, Jan-12, Volume: 9, Issue:4 ISSN: 1949-2553	Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
AID686947	qHTS for small molecule inhibitors of Yes1 kinase: Primary Screen	2013	Bioorganic & medicinal chemistry letters, Aug-01, Volume: 23, Issue:15 ISSN: 1464-3405	Identification of potent Yes1 kinase inhibitors using a library screening approach.
AID1459795	Inhibition of hedgehog signaling pathway expressed in mouse NIH/3T3 cells assessed as inhibition of hedgehog-induced Gli-2 accumulation at tip of primary cilia by DAPI staining based confocal microscopic analysis	2017	European journal of medicinal chemistry, Jan-05, Volume: 125ISSN: 1768-3254	Design, synthesis, and biological evaluation of structurally modified isoindolinone and quinazolinone derivatives as hedgehog pathway inhibitors.
AID1278069	Clearance in Sprague-Dawley rat at 1 mg/kg, iv by LC/MS/MS analysis	2016	European journal of medicinal chemistry, Mar-03, Volume: 110ISSN: 1768-3254	Discovery of novel 4-(2-pyrimidinylamino)benzamide derivatives as highly potent and orally available hedgehog signaling pathway inhibitors.
AID1291443	Inhibition of Hh signaling pathway in mouse TM3 cells assessed as downregulation of Gli1 gene expression after 48 hrs by luciferase reporter gene assay	2016	Bioorganic & medicinal chemistry letters, Apr-15, Volume: 26, Issue:8 ISSN: 1464-3405	Development of thieno- and benzopyrimidinone inhibitors of the Hedgehog signaling pathway reveals PDE4-dependent and PDE4-independent mechanisms of action.
AID1291444	Cytotoxicity against mouse TM3 cells assessed as cell viability after 48 hrs by Cell Titer Glo assay	2016	Bioorganic & medicinal chemistry letters, Apr-15, Volume: 26, Issue:8 ISSN: 1464-3405	Development of thieno- and benzopyrimidinone inhibitors of the Hedgehog signaling pathway reveals PDE4-dependent and PDE4-independent mechanisms of action.
AID1057692	Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay	2013	Bioorganic & medicinal chemistry letters, Dec-15, Volume: 23, Issue:24 ISSN: 1464-3405	The discovery of novel N-(2-pyrimidinylamino) benzamide derivatives as potent hedgehog signaling pathway inhibitors.
AID1291447	Inhibition of Hh signaling pathway in Sufu deficient MEF cells assessed as downregulation of Ptch1 mRNA expression at 0.1 uM after 24 hrs by qRT-PCR analysis	2016	Bioorganic & medicinal chemistry letters, Apr-15, Volume: 26, Issue:8 ISSN: 1464-3405	Development of thieno- and benzopyrimidinone inhibitors of the Hedgehog signaling pathway reveals PDE4-dependent and PDE4-independent mechanisms of action.
AID1278065	AUC (0 to t) in Sprague-Dawley rat at 1 mg/kg, iv by LC/MS/MS analysis	2016	European journal of medicinal chemistry, Mar-03, Volume: 110ISSN: 1768-3254	Discovery of novel 4-(2-pyrimidinylamino)benzamide derivatives as highly potent and orally available hedgehog signaling pathway inhibitors.
AID1278068	Apparent volume of distribution in Sprague-Dawley rat at 5 mg/kg, po by LC/MS/MS analysis	2016	European journal of medicinal chemistry, Mar-03, Volume: 110ISSN: 1768-3254	Discovery of novel 4-(2-pyrimidinylamino)benzamide derivatives as highly potent and orally available hedgehog signaling pathway inhibitors.
AID1278070	Clearance in Sprague-Dawley rat at 5 mg/kg, po by LC/MS/MS analysis	2016	European journal of medicinal chemistry, Mar-03, Volume: 110ISSN: 1768-3254	Discovery of novel 4-(2-pyrimidinylamino)benzamide derivatives as highly potent and orally available hedgehog signaling pathway inhibitors.
AID1278073	Half life in Sprague-Dawley rat at 1 mg/kg, iv by LC/MS/MS analysis	2016	European journal of medicinal chemistry, Mar-03, Volume: 110ISSN: 1768-3254	Discovery of novel 4-(2-pyrimidinylamino)benzamide derivatives as highly potent and orally available hedgehog signaling pathway inhibitors.
AID695425	Displacement of [3H]cyclopamine from wild type Smo expressed in U2OS cells after 2 hrs by scintillation counting	2012	Bioorganic & medicinal chemistry, Nov-15, Volume: 20, Issue:22 ISSN: 1464-3391	Identification of a novel Smoothened antagonist that potently suppresses Hedgehog signaling.
AID1278064	Cmax in Sprague-Dawley rat at 5 mg/kg, po by LC/MS/MS analysis	2016	European journal of medicinal chemistry, Mar-03, Volume: 110ISSN: 1768-3254	Discovery of novel 4-(2-pyrimidinylamino)benzamide derivatives as highly potent and orally available hedgehog signaling pathway inhibitors.
AID1278066	AUC (0 to t) in Sprague-Dawley rat at 5 mg/kg, po by LC/MS/MS analysis	2016	European journal of medicinal chemistry, Mar-03, Volume: 110ISSN: 1768-3254	Discovery of novel 4-(2-pyrimidinylamino)benzamide derivatives as highly potent and orally available hedgehog signaling pathway inhibitors.
AID1278063	Cmax in Sprague-Dawley rat at 1 mg/kg, iv by LC/MS/MS analysis	2016	European journal of medicinal chemistry, Mar-03, Volume: 110ISSN: 1768-3254	Discovery of novel 4-(2-pyrimidinylamino)benzamide derivatives as highly potent and orally available hedgehog signaling pathway inhibitors.
AID1459798	Selectivity ratio of IC50 for hedgehog signaling pathway in mouse NIH/3T3 cells harboring Smo D477H mutant to IC50 for hedgehog signaling pathway in mouse NIH/3T3 cells expressing wild type Smo	2017	European journal of medicinal chemistry, Jan-05, Volume: 125ISSN: 1768-3254	Design, synthesis, and biological evaluation of structurally modified isoindolinone and quinazolinone derivatives as hedgehog pathway inhibitors.
AID695426	Displacement of [3H]cyclopamine from Smo D473H mutant expressed in U2OS cells up to 10 uM after 2 hrs by scintillation counting	2012	Bioorganic & medicinal chemistry, Nov-15, Volume: 20, Issue:22 ISSN: 1464-3391	Identification of a novel Smoothened antagonist that potently suppresses Hedgehog signaling.
AID1459797	Inhibition of hedgehog signaling pathway in mouse NIH/3T3 cells harboring Smo D477H mutant assessed as reduction in Gli mRNA expression by RT-PCR method	2017	European journal of medicinal chemistry, Jan-05, Volume: 125ISSN: 1768-3254	Design, synthesis, and biological evaluation of structurally modified isoindolinone and quinazolinone derivatives as hedgehog pathway inhibitors.
AID1278074	Half life in Sprague-Dawley rat at 5 mg/kg, po by LC/MS/MS analysis	2016	European journal of medicinal chemistry, Mar-03, Volume: 110ISSN: 1768-3254	Discovery of novel 4-(2-pyrimidinylamino)benzamide derivatives as highly potent and orally available hedgehog signaling pathway inhibitors.
AID1291446	Inhibition of Hh signaling pathway in Sufu deficient MEF cells assessed as downregulation of Gli1 mRNA expression at 0.1 uM after 24 hrs by qRT-PCR analysis	2016	Bioorganic & medicinal chemistry letters, Apr-15, Volume: 26, Issue:8 ISSN: 1464-3405	Development of thieno- and benzopyrimidinone inhibitors of the Hedgehog signaling pathway reveals PDE4-dependent and PDE4-independent mechanisms of action.
AID1459787	Inhibition of hedgehog signaling pathway in mouse NIH/3T3 cells measured after 24 hrs by Gli-dual luciferase reporter gene assay	2017	European journal of medicinal chemistry, Jan-05, Volume: 125ISSN: 1768-3254	Design, synthesis, and biological evaluation of structurally modified isoindolinone and quinazolinone derivatives as hedgehog pathway inhibitors.
AID1278071	Mean resident time (0 to t) in Sprague-Dawley rat at 1 mg/kg, iv by LC/MS/MS analysis	2016	European journal of medicinal chemistry, Mar-03, Volume: 110ISSN: 1768-3254	Discovery of novel 4-(2-pyrimidinylamino)benzamide derivatives as highly potent and orally available hedgehog signaling pathway inhibitors.
AID1459791	Metabolic stability in human liver microsomes assessed as compound remaining at 1 uM in absence of NADPH incubated for 5 mins by LC-ESI/MS/MS analysis relative to control	2017	European journal of medicinal chemistry, Jan-05, Volume: 125ISSN: 1768-3254	Design, synthesis, and biological evaluation of structurally modified isoindolinone and quinazolinone derivatives as hedgehog pathway inhibitors.
AID1459796	Inhibition of hedgehog signaling pathway in mouse NIH/3T3 cells expressing wild type Smo assessed as reduction in Gli mRNA expression by RT-PCR method	2017	European journal of medicinal chemistry, Jan-05, Volume: 125ISSN: 1768-3254	Design, synthesis, and biological evaluation of structurally modified isoindolinone and quinazolinone derivatives as hedgehog pathway inhibitors.
AID1459788	Cytotoxicity against mouse NIH/3T3 cells assessed as cell viability by MTS assay	2017	European journal of medicinal chemistry, Jan-05, Volume: 125ISSN: 1768-3254	Design, synthesis, and biological evaluation of structurally modified isoindolinone and quinazolinone derivatives as hedgehog pathway inhibitors.
AID1459792	Metabolic stability in human liver microsomes assessed as compound remaining at 1 uM preincubated for 5 mins followed by UDPGA addition measured after 30 mins by LC-ESI/MS/MS analysis relative to control	2017	European journal of medicinal chemistry, Jan-05, Volume: 125ISSN: 1768-3254	Design, synthesis, and biological evaluation of structurally modified isoindolinone and quinazolinone derivatives as hedgehog pathway inhibitors.
AID1459793	Metabolic stability in human liver microsomes assessed as compound remaining at 1 uM in absence of UDPGA incubated for 5 mins by LC-ESI/MS/MS analysis relative to control	2017	European journal of medicinal chemistry, Jan-05, Volume: 125ISSN: 1768-3254	Design, synthesis, and biological evaluation of structurally modified isoindolinone and quinazolinone derivatives as hedgehog pathway inhibitors.
AID1278072	Mean resident time (0 to t) in Sprague-Dawley rat at 5 mg/kg, po by LC/MS/MS analysis	2016	European journal of medicinal chemistry, Mar-03, Volume: 110ISSN: 1768-3254	Discovery of novel 4-(2-pyrimidinylamino)benzamide derivatives as highly potent and orally available hedgehog signaling pathway inhibitors.
AID1459794	Inhibition of hedgehog signaling pathway in mouse NIH/3T3 cells assessed as inhibition of hedgehog-induced Smo-EGFP ciliary translocation by DAPI staining based confocal microscopic analysis	2017	European journal of medicinal chemistry, Jan-05, Volume: 125ISSN: 1768-3254	Design, synthesis, and biological evaluation of structurally modified isoindolinone and quinazolinone derivatives as hedgehog pathway inhibitors.
AID1459790	Metabolic stability in human liver microsomes assessed as compound remaining at 1 uM preincubated for 5 mins followed by NADPH addition measured after 30 mins by LC-ESI/MS/MS analysis relative to control	2017	European journal of medicinal chemistry, Jan-05, Volume: 125ISSN: 1768-3254	Design, synthesis, and biological evaluation of structurally modified isoindolinone and quinazolinone derivatives as hedgehog pathway inhibitors.
AID1278067	Apparent volume of distribution in Sprague-Dawley rat at 1 mg/kg, iv by LC/MS/MS analysis	2016	European journal of medicinal chemistry, Mar-03, Volume: 110ISSN: 1768-3254	Discovery of novel 4-(2-pyrimidinylamino)benzamide derivatives as highly potent and orally available hedgehog signaling pathway inhibitors.
AID1278075	Oral bioavailability in Sprague-Dawley rat at 5 mg/kg	2016	European journal of medicinal chemistry, Mar-03, Volume: 110ISSN: 1768-3254	Discovery of novel 4-(2-pyrimidinylamino)benzamide derivatives as highly potent and orally available hedgehog signaling pathway inhibitors.
AID1278062	Inhibition of Sonic-induced hedgehog signalling in mouse NIH3T3 cells after 48 hrs by Gli-luciferase reporter assay	2016	European journal of medicinal chemistry, Mar-03, Volume: 110ISSN: 1768-3254	Discovery of novel 4-(2-pyrimidinylamino)benzamide derivatives as highly potent and orally available hedgehog signaling pathway inhibitors.
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.
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.
AID1345944	Human SMO (Class Frizzled GPCRs)	2012	Bioorganic & medicinal chemistry, Nov-15, Volume: 20, Issue:22 ISSN: 1464-3391	Identification of a novel Smoothened antagonist that potently suppresses Hedgehog signaling.
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.

Research

Studies (161)

Timeframe	Studies, This Drug (%)	All Drugs %
pre-1990	0 (0.00)	18.7374
1990's	0 (0.00)	18.2507
2000's	0 (0.00)	29.6817
2010's	93 (57.76)	24.3611
2020's	68 (42.24)	2.80

Study Types

Publication Type	This drug (%)	All Drugs (%)
Trials	23 (13.77%)	5.53%
Reviews	37 (22.16%)	6.00%
Case Studies	11 (6.59%)	4.05%
Observational	2 (1.20%)	0.25%
Other	94 (56.29%)	84.16%

Substance	Classes	Roles	Relationship Strength
dimorpholamine	morpholines; ureas		low
1-phenyl-2-palmitoylamino-3-morpholino-1-propanol	benzyl alcohols; fatty amide; morpholines; secondary alcohol; tertiary amino compound		low
doxapram	morpholines; pyrrolidin-2-ones	central nervous system stimulant	low
hemicholinium 3	morpholines		low
2-(4-morpholinyl)-8-phenyl-4h-1-benzopyran-4-one	chromones; morpholines; organochlorine compound	autophagy inhibitor; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; geroprotector	low
minaprine	morpholines; pyridazines; secondary amine	antidepressant; antiparkinson drug; cholinergic drug; dopamine uptake inhibitor; serotonin uptake inhibitor	low
moclobemide	benzamides; monochlorobenzenes; morpholines	antidepressant; environmental contaminant; xenobiotic	low
molsidomine	ethyl ester; morpholines; oxadiazole; zwitterion	antioxidant; apoptosis inhibitor; cardioprotective agent; nitric oxide donor; vasodilator agent	low
phenmetrazine	morpholines	metabolite; sympathomimetic agent	low
pramoxine	aromatic ether; morpholines	local anaesthetic	low
linsidomine	morpholines		low
morpholine	morpholines; saturated organic heteromonocyclic parent	NMR chemical shift reference compound	low
trimetozine	morpholines		low
trifenmorph	morpholines		low
fenbutrazate	morpholines		low
tridemorph	morpholines; tertiary amino compound	antifungal agrochemical	low
moricizine	carbamate ester; morpholines; phenothiazines	anti-arrhythmia drug	low
morazone	morpholines		low
delmopinol	morpholines		low
3-morpholinopropylamine	morpholines; primary amino compound		low
morzid	morpholines		low
methoxy-morpholinyl-doxorubicin	anthracycline antibiotic; morpholines; primary alpha-hydroxy ketone; tertiary alpha-hydroxy ketone		low
morphazinamide	morpholines; pyrazines; secondary carboxamide		low
morpholinopropane sulfonic acid	MOPS; morpholines; organosulfonic acid		low
1-cyclohexyl-3-(2-(4-morpholinyl)ethyl)carbodiimide	carbodiimide; morpholines	cross-linking reagent	low
dextromoramide	morpholines; N-acylpyrrolidine	opioid analgesic	low
landiolol	morpholines		low
mosapride	aromatic ether; benzamides; monochlorobenzenes; monofluorobenzenes; morpholines; secondary carboxamide; substituted aniline; tertiary amino compound		low
gefitinib	aromatic ether; monochlorobenzenes; monofluorobenzenes; morpholines; quinazolines; secondary amino compound; tertiary amino compound	antineoplastic agent; epidermal growth factor receptor antagonist	low
pre 084	morpholines		low
xamoterol	morpholines		low
canertinib	monochlorobenzenes; morpholines; organofluorine compound; quinazolines	antineoplastic agent; tyrosine kinase inhibitor	low
birb 796	aromatic ether; morpholines; naphthalenes; pyrazoles; ureas	EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor; immunomodulator	low
Landiolol hydrochloride	morpholines		low
2-(4-morpholinoanilino)-6-cyclohexylaminopurine	morpholines; purines; secondary amino compound; tertiary amino compound	adenosine A3 receptor antagonist; antineoplastic agent; Aurora kinase inhibitor; cell dedifferentiation agent	low
4-2-Aminoethyl-morpholine	morpholines		low
rocuronium	3alpha-hydroxy steroid; acetate ester; androstane; morpholines; quaternary ammonium ion; tertiary amino compound	drug allergen; muscle relaxant; neuromuscular agent	low
linezolid	acetamides; morpholines; organofluorine compound; oxazolidinone	antibacterial drug; protein synthesis inhibitor	low
cp-640186	anthracenes; bipiperidines; morpholines; N-acylpiperidine		low
4-Morpholinyl(4-pentylcyclohexyl)methanone	morpholines		low
2-[5-[4-(dimethylamino)phenyl]-2-tetrazolyl]-N-[2-(4-morpholinyl)phenyl]acetamide	morpholines		low
2-[[5-(4-fluorophenyl)-1-methyl-2-imidazolyl]thio]-N-[2-(4-morpholinyl)phenyl]acetamide	morpholines		low
2-(2,4-dioxo-3-thiazolidinyl)-N-[4-(4-morpholinyl)phenyl]acetamide	morpholines		low
N-(2-methylphenyl)-2-[5-[4-(4-morpholinyl)phenyl]-2-tetrazolyl]acetamide	morpholines		low
5-[4-morpholinyl(oxo)methyl]-2-pyranone	morpholines		low
5-(1,3-benzodioxol-5-ylmethylamino)-2-(4-morpholinyl)benzoic acid methyl ester	morpholines		low
N-[4-(4-morpholinyl)phenyl]-2-thiophenesulfonamide	morpholines		low
4-(4-morpholinyl)-N-(pyridin-4-ylmethyl)aniline	morpholines		low
[4-amino-3-(4-methylphenyl)-2-sulfanylidene-5-thiazolyl]-(4-morpholinyl)methanone	morpholines		low
2-(1,3-dimethyl-2,6-dioxo-9-purinyl)-N-[2-(4-morpholinyl)-5-(trifluoromethyl)phenyl]acetamide	morpholines		low
DND-167 dye	morpholines	fluorochrome	low
1-(2,1,3-benzothiadiazol-5-yl)-3-[4-(4-morpholinyl)phenyl]urea	morpholines		low
2-(4-methylphenyl)-N-[4-(4-morpholinyl)phenyl]-4-quinazolinamine	morpholines		low
2-(3-methylphenyl)-N-[4-(4-morpholinyl)phenyl]-4-quinazolinamine	morpholines		low
1-[2,3-bis(2-furanyl)-6-quinoxalinyl]-3-[4-(4-morpholinyl)phenyl]thiourea	morpholines		low
1-[5-(5-chloro-2-methylphenyl)-2-furanyl]-N-[4-(4-morpholinyl)phenyl]methanimine	morpholines		low
N-[4-(4-morpholinyl)phenyl]carbamic acid butyl ester	morpholines		low
2-(2,4-dioxo-1H-pyrimidin-6-yl)-N-[2-(4-morpholinyl)ethyl]acetamide	morpholines; pyrimidone; secondary carboxamide; tertiary amino compound		low
1-(4-butylphenyl)-3-(4-morpholinyl)thiourea	morpholines		low
5-[[2-methoxy-4-(4-morpholinyl)phenyl]methylidene]-1,3-diazinane-2,4,6-trione	morpholines		low
N-[2,2-dichloro-1-(3-fluoro-4-methylphenyl)ethenyl]-4-morpholinecarboxamide	morpholines		low
2-(methylthio)-3-pyridinecarboxylic acid [2-[2-(4-morpholinyl)-5-(trifluoromethyl)anilino]-2-oxoethyl] ester	morpholines		low
2-[(2-hydroxy-1-naphthalenyl)methyl-methylamino]-N-[4-(4-morpholinyl)phenyl]acetamide	morpholines		low
N-(2,5-diethoxy-4-morpholinophenyl)acetamide	morpholines		low
Benzo[b]thiophen-2-yl(morpholino)methanone	morpholines		low
5-(4-morpholinoanilino)-5-oxo-3-phenylpentanoic acid	morpholines		low
N-(2-morpholinophenyl)-N'-phenylurea	morpholines		low
N,N'-di[4-(2,6-dimethylmorpholino)phenyl]thiourea	morpholines		low
3,5,7-trimethyl-N-[4-morpholinyl(sulfanylidene)methyl]-1-adamantanecarboxamide	morpholines		low
N-[2-(3-methylphenoxy)ethyl]-5-(4-morpholinyl)-2-nitroaniline	morpholines		low
N-[2-(4-methoxyphenoxy)ethyl]-5-(4-morpholinyl)-2-nitroaniline	morpholines		low
[3-[(2-chlorophenoxy)methyl]phenyl]-(2,6-dimethyl-4-morpholinyl)methanone	morpholines		low
2,6-dimethyl-4-thiophen-2-ylsulfonylmorpholine	morpholines		low
1-[4-(dimethylamino)phenyl]-3-[4-(4-morpholinyl)anilino]pyrrolidine-2,5-dione	morpholines		low
1-(2,4-dimethoxyphenyl)-3-[4-(4-morpholinyl)anilino]pyrrolidine-2,5-dione	morpholines		low
N-[3-chloro-4-(4-morpholinyl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine	morpholines		low
7-[(2,6-dimethyl-4-morpholinyl)methyl]-5-thiazolo[3,2-a]pyrimidinone	morpholines; thiazolopyrimidine		low
3-(4-chlorophenyl)sulfonyl-N-[2,5-diethoxy-4-(4-morpholinyl)phenyl]propanamide	morpholines		low
3-(methanesulfonamido)benzoic acid [1-[4-(4-morpholinyl)anilino]-1-oxopropan-2-yl] ester	morpholines		low
2-(4-chloro-2-methylphenoxy)-N-[2-(4-morpholinyl)phenyl]propanamide	morpholines		low
3-amino-5-morpholinomethyl-2-oxazolidinone	morpholines; oxazolidinone	marine xenobiotic metabolite; xenobiotic metabolite	low
5-ethyl-2-[[[3-(4-morpholinyl)-4-nitrophenyl]-oxomethyl]amino]-3-thiophenecarboxylic acid ethyl ester	morpholines		low
1-methyl-N-[4-(4-morpholinyl)phenyl]-2-quinolinimine	morpholines		low
4-morpholinecarboxylic acid [3-(6-amino-5-cyano-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] ester	morpholines; pyranopyrazole		low
4-morpholinecarboxylic acid [3-(6-amino-5-cyano-3-ethyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] ester	morpholines; pyranopyrazole		low
(4-amino-3-ethyl-2-sulfanylidene-5-thiazolyl)-(4-morpholinyl)methanone	morpholines		low
LSM-19878	morpholines		low
2-(4-morpholinyl)-5-(1-piperidinylsulfonyl)benzoic acid [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] ester	morpholines		low
4-(4-morpholinyl)-3-nitro-N-(2-thiazolyl)benzamide	morpholines		low
2-(1-adamantyl)-N-[2,5-diethoxy-4-(4-morpholinyl)phenyl]acetamide	morpholines		low
2-[2,5-diethoxy-4-(4-morpholinyl)anilino]-1-(4-methyl-1-piperidinyl)-1-propanone	morpholines		low
[4-[bis(4-morpholinyl)phosphoryl]-1-methyl-2-pyrrolyl]-bis(4-morpholinyl)-sulfanylidenephosphorane	morpholines		low
5-benzoyl-6-methyl-4-[4-(4-morpholinyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one	morpholines		low
purmorphamine	aromatic ether; morpholines; purines; secondary amino compound	osteogenesis regulator; SMO receptor agonist	low
(3r)-((2,3-dihydro-5-methyl-3-((4-morpholinyl)methyl)pyrrolo-(1,2,3-de)-1,4-benzoxazin-6-yl)(1-naphthalenyl))methanone	morpholines; naphthyl ketone; organic heterotricyclic compound; synthetic cannabinoid	analgesic; apoptosis inhibitor; neuroprotective agent	low
molsidomine	ethyl ester; morpholines; oxadiazole; zwitterion	antioxidant; apoptosis inhibitor; cardioprotective agent; nitric oxide donor; vasodilator agent	low
DPI2	benzenes; morpholines; secondary carboxamide; tertiary amino compound; thiazolidinone	ferroptosis inducer	low
N-(3-methylphenyl)-4-[4-(4-morpholinyl)-3-nitrophenyl]-1-phthalazinamine	morpholines		low
rivaroxaban	aromatic amide; lactam; monocarboxylic acid amide; morpholines; organochlorine compound; oxazolidinone; thiophenes	anticoagulant; EC 3.4.21.6 (coagulation factor Xa) inhibitor	low
pi103	aromatic amine; morpholines; organic heterotricyclic compound; phenols; tertiary amino compound	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; mTOR inhibitor	low
zm 447439	aromatic ether; benzamides; morpholines; polyether; quinazolines; secondary amino compound; tertiary amino compound	antineoplastic agent; apoptosis inducer; Aurora kinase inhibitor	low
tae226	morpholines		low
flumorph	aromatic ether; enamide; morpholines; organofluorine compound; tertiary carboxamide		low
epoxomicin	morpholines; tripeptide	proteasome inhibitor	low
MI-63	azaspiro compound; monochlorobenzenes; monofluorobenzenes; morpholines; oxindoles; pyrrolidines; secondary carboxamide	apoptosis inducer	low
chir 090	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	low
carfilzomib	epoxide; morpholines; tetrapeptide	antineoplastic agent; proteasome inhibitor	low
zstk474	benzimidazoles; morpholines; organofluorine compound; triamino-1,3,5-triazine	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor	low
1-(4-bromophenyl)-3-[[[4-(4-morpholinyl)-3-nitrophenyl]-oxomethyl]amino]thiourea	morpholines		low
4-[(2-heptan-3-yl-1,3-dioxolan-4-yl)methyl]-4-methylmorpholin-4-ium	morpholines		low
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-morpholinyl)phenyl]-3-imidazo[1,2-a]pyrazinamine	morpholines		low
buparlisib	aminopyridine; aminopyrimidine; morpholines; organofluorine compound	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor	low
ku 0063794	benzyl alcohols; monomethoxybenzene; morpholines; pyridopyrimidine; tertiary amino compound	antineoplastic agent; mTOR inhibitor	low
gdc 0941	indazoles; morpholines; piperazines; sulfonamide; thienopyrimidine	EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor	low
quizartinib	benzoimidazothiazole; isoxazoles; morpholines; phenylureas	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; necroptosis inhibitor	low
navitoclax	aryl sulfide; monochlorobenzenes; morpholines; N-sulfonylcarboxamide; organofluorine compound; piperazines; secondary amino compound; sulfone; tertiary amino compound	antineoplastic agent; apoptosis inducer; B-cell lymphoma 2 inhibitor	low
n-(cyanomethyl)-4-(2-((4-(4-morpholinyl)phenyl)amino)-4-pyrimidinyl)benzamide	aminopyrimidine; benzamides; morpholines; nitrile; secondary amino compound; tertiary amino compound	anti-anaemic agent; antineoplastic agent; apoptosis inducer; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor	low
cobicistat	1,3-thiazoles; carbamate ester; monocarboxylic acid amide; morpholines; ureas	P450 inhibitor	low
(5-(2,4-bis((3s)-3-methylmorpholin-4-yl)pyrido(2,3-d)pyrimidin-7-yl)-2-methoxyphenyl)methanol	benzyl alcohols; morpholines; pyridopyrimidine; tertiary amino compound	antineoplastic agent; apoptosis inducer; mTOR inhibitor	low
alectinib	aromatic ketone; morpholines; nitrile; organic heterotetracyclic compound; piperidines	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
3-fluorophenmetrazine	morpholines		low
HG-10-102-01	aminopyrimidine; aromatic ether; monocarboxylic acid amide; morpholines; organochlorine compound; secondary amino compound	EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor	low
MLI-2	aromatic ether; cyclopropanes; indazoles; morpholines; pyrimidines; tertiary amino compound	EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor	low
aprepitant	(trifluoromethyl)benzenes; cyclic acetal; morpholines; triazoles	antidepressant; antiemetic; neurokinin-1 receptor antagonist; peripheral nervous system drug; substance P receptor antagonist	low
fosaprepitant	(trifluoromethyl)benzenes; cyclic acetal; morpholines; phosphoramide; triazoles	antiemetic; neurokinin-1 receptor antagonist; prodrug	low
2-[ethyl-[(4-oxo-1H-quinazolin-2-yl)methyl]amino]-N-[4-(4-morpholinyl)phenyl]acetamide	morpholines		low
ver 52296	aromatic amide; isoxazoles; monocarboxylic acid amide; morpholines; resorcinols	angiogenesis inhibitor; antineoplastic agent; Hsp90 inhibitor	low
2-hydroxy-3-(5-((morpholin-4-yl)methyl)pyridin-2-yl)-1h-indole-5-carbonitrile	hydroxyindoles; morpholines; nitrile; pyridines; tertiary amino compound	antineoplastic agent; apoptosis inducer; EC 2.7.11.26 (tau-protein kinase) inhibitor; tau aggregation inhibitor	low
4-aminopyridine	aminopyridine; aromatic amine	avicide; orphan drug; potassium channel blocker	low
ampiroxicam	acetal; aminopyridine; benzothiazine; etabonate ester; monocarboxylic acid amide; sulfonamide	analgesic; antirheumatic drug; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-steroidal anti-inflammatory drug; prodrug	low
delavirdine	aminopyridine; indolecarboxamide; N-acylpiperazine; sulfonamide	antiviral drug; HIV-1 reverse transcriptase inhibitor	low
amifampridine	aminopyridine		low
phenyramidol	aminopyridine		low
6-aminonicotinamide	aminopyridine; monocarboxylic acid amide; primary amino compound	antimetabolite; EC 1.1.1.44 (NADP(+)-dependent decarboxylating phosphogluconate dehydrogenase) inhibitor; teratogenic agent	low
2,3-diaminopyridine	aminopyridine		low
azaperone	aminopyridine; aromatic ketone; monofluorobenzenes; N-alkylpiperazine; N-arylpiperazine; tertiary amino compound	antipsychotic agent; dopaminergic antagonist	low
picloram	aminopyridine; chloropyridine; organochlorine pesticide; pyridinemonocarboxylic acid	herbicide; synthetic auxin	low
6-aminonicotinic acid	aminonicotinic acid; aminopyridine; aromatic amine	metabolite	low
chloropyramine	aminopyridine		low
2-amino-3-hydroxypyridine	aminopyridine; monohydroxypyridine		low
clonixin	aminopyridine; organochlorine compound; pyridinemonocarboxylic acid	antipyretic; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; lipoxygenase inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug; platelet aggregation inhibitor; vasodilator agent	low
flunixin	aminopyridine; organofluorine compound; pyridinemonocarboxylic acid	antipyretic; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug	low
torsemide	aminopyridine; N-sulfonylurea; secondary amino compound	antihypertensive agent; loop diuretic	low
4,5-amino-3,5-dichloro-6-fluoro-2-pyridinyloxyacetic acid	aminopyridine; aromatic ether; monocarboxylic acid; organochlorine compound; organofluorine compound	environmental contaminant; herbicide; xenobiotic	low
flupirtine	aminopyridine		low
2-aminonicotinic acid	aminonicotinic acid; aminopyridine	metabolite	low
rosiglitazone	aminopyridine; thiazolidinediones	EC 6.2.1.3 (long-chain-fatty-acid--CoA ligase) inhibitor; ferroptosis inhibitor; insulin-sensitizing drug	low
picloram-methyl	aminopyridine; chloropyridine; methyl ester	herbicide	low
fluazinam	(trifluoromethyl)benzenes; aminopyridine; C-nitro compound; chloropyridine; monochlorobenzenes; secondary amino compound	allergen; antifungal agrochemical; apoptosis inducer; environmental contaminant; xenobiotic	low
5-aminonicotinic acid	aminonicotinic acid; aminopyridine; aromatic amine	metabolite	low
4-phenyl-N-(3-pyridinyl)-2-thiazolamine	aminopyridine		low
3-(5-chloro-1,3-benzoxazol-2-yl)-N-(phenylmethyl)-2-pyridinamine	aminopyridine		low
N,4-bis(3-pyridinyl)-2-thiazolamine	aminopyridine		low
2-[(3-pyridinylamino)methylidene]propanedinitrile	aminopyridine		low
1-butyl-3-(2-hydroxyethylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile	aminopyridine		low
LSM-24662	aminopyridine		low
5-nitro-N-[(4-propan-2-ylphenyl)methyl]-2-pyridinamine	aminopyridine		low
palbociclib	aminopyridine; aromatic ketone; cyclopentanes; piperidines; pyridopyrimidine; secondary amino compound; tertiary amino compound	antineoplastic agent; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor	low
netupitant	aminopyridine; monocarboxylic acid amide; N-alkylpiperazine; N-arylpiperazine; organofluorine compound; toluenes	antiemetic; neurokinin-1 receptor antagonist	low
nnc 26-9100	aminopyridine		low
chir 99021	aminopyridine; aminopyrimidine; cyanopyridine; diamine; dichlorobenzene; imidazoles; secondary amino compound	EC 2.7.11.26 (tau-protein kinase) inhibitor	low
4-aminopyridine-3-methanol	aminopyridine; aromatic amine; aromatic primary alcohol	potassium channel blocker	low
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine	aminopyridine; aromatic ether; dichlorobenzene; organofluorine compound; pyrazolylpiperidine; racemate	antineoplastic agent; biomarker; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
bay 60-6583	aminopyridine; aromatic ether; aryl sulfide; cyanopyridine; cyclopropanes; monocarboxylic acid amide	adenosine A2B receptor agonist; anti-inflammatory agent; cardioprotective agent	low
pexidartinib	aminopyridine; organochlorine compound; organofluorine compound; pyrrolopyridine; secondary amino compound	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
1-(3-aminopropyl)-3-[3-[(5-bromo-2-pyridinyl)-[(4-chlorophenyl)methyl]amino]propyl]thiourea	aminopyridine		low
1-[3-[(5-bromo-2-pyridinyl)-[(4-chlorophenyl)methyl]amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea	aminopyridine		low
1-[3-[(5-bromo-2-pyridinyl)-(phenylmethyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea	aminopyridine		low
N-[3-[[[3-[(5-bromo-2-pyridinyl)-[(4-chlorophenyl)methyl]amino]propylamino]-sulfanylidenemethyl]amino]propyl]acetamide	aminopyridine		low
1-[4-[(5-bromo-2-pyridinyl)-[(4-chlorophenyl)methyl]amino]butyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea	aminopyridine		low
torin 2	aminopyridine; organofluorine compound; primary amino compound; pyridoquinoline	antineoplastic agent; mTOR inhibitor	low
gsk343	aminopyridine; indazoles; N-alkylpiperazine; N-arylpiperazine; pyridone; secondary carboxamide	antineoplastic agent; apoptosis inducer; EC 2.1.1.43 (enhancer of zeste homolog 2) inhibitor	low
pf-06463922	aminopyridine; aromatic ether; azamacrocycle; benzamides; cyclic ether; monofluorobenzenes; nitrile; organic heterotetracyclic compound; pyrazoles	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
enasidenib	1,3,5-triazines; aminopyridine; aromatic amine; organofluorine compound; secondary amino compound; tertiary alcohol	antineoplastic agent; EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor	low
bay h 4502	biphenyls; imidazoles		low
candesartan cilexetil	biphenyls		low
4-biphenylylacetic acid	biphenyls; monocarboxylic acid	non-steroidal anti-inflammatory drug	low
fenbufen	4-oxo monocarboxylic acid; biphenyls	non-steroidal anti-inflammatory drug	low
3,3'-dichlorobenzidine	biphenyls; monochlorobenzenes; organochlorine compound		low
3,3'-diaminobenzidine	biphenyls; substituted aniline	histological dye	low
diphenyl	aromatic fungicide; benzenes; biphenyls	antifungal agrochemical; antimicrobial food preservative	low
benzidine	biphenyls; substituted aniline	carcinogenic agent	low
4-nitrobiphenyl	biphenyls		low
dianisidine	biphenyls		low
2-tolidine	biphenyls		low
n,n'-diacetylbenzidine	biphenyls		low
2-amino-4-phenylphenol	biphenyls		low
4-acetylaminobiphenyl	biphenyls		low
4-biphenylylacetic acid ethyl ester	biphenyls		low
brequinar	biphenyls; monocarboxylic acid; monofluorobenzenes; quinolinemonocarboxylic acid	anticoronaviral agent; antimetabolite; antineoplastic agent; antiviral agent; EC 1.3.5.2 [dihydroorotate dehydrogenase (quinone)] inhibitor; immunosuppressive agent; pyrimidine synthesis inhibitor	low
tasosartan	biphenyls		low
telmisartan	benzimidazoles; biphenyls; carboxybiphenyl	angiotensin receptor antagonist; antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; environmental contaminant; xenobiotic	low
clobuzarit	biphenyls; organochlorine compound		low
magnolol	biphenyls		low
honokiol	biphenyls		low
bitertanol	aromatic ether; biphenyls; secondary alcohol; triazoles		low
isodiospyrin	biphenyls		low
difenpiramide	biphenyls; monocarboxylic acid amide; pyridines	antipyretic; non-narcotic analgesic; non-steroidal anti-inflammatory drug	low
2-(4-phenylphenoxy)propanoic acid	biphenyls		low
4-hydroxy-2',4',6'-trichlorobiphenyl	biphenyls; trichlorobenzene		low
4-hydroxy-2',3',4'-5'-tetrachlorobiphenyl	biphenyls; tetrachlorobenzene		low
dityrosine	biphenyls; non-proteinogenic alpha-amino acid; tyrosine derivative	biomarker	low
4,4'-bis(methylsulfonyl)-2,2',5,5'-tetrachlorobiphenyl	biphenyls; dichlorobenzene; sulfone		low
nitroflurbiprofen	biphenyls; carboxylic ester; nitrate ester; organofluorine compound	cyclooxygenase 1 inhibitor; cyclooxygenase 2 inhibitor; EC 1.14.13.39 (nitric oxide synthase) inhibitor; geroprotector; non-steroidal anti-inflammatory drug; vasodilator agent	low
olmesartan medoxomil	biphenyls		low
4'-hydroxyflurbiprofen	biphenyls		low
dehydrodieugenol	biphenyls		low
bifeprunox	biphenyls		low
2-chloro-n-(4-chlorobiphenyl-2-yl)nicotinamide	anilide fungicide; biphenyls; monochlorobenzenes; pyridinecarboxamide	antifungal agrochemical; EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor; environmental contaminant; xenobiotic	low
aucuparin	biphenyls		low
2-[(3,4-dimethoxyphenyl)methyl]-5-[4-(4-methoxyphenyl)phenyl]-1,3,4-oxadiazole	biphenyls		low
2-(2,5-dimethoxyphenyl)-5-[4-(4-methoxyphenyl)phenyl]-1,3,4-oxadiazole	biphenyls		low
(2'-(benzyloxycarbonylaminomethyl)biphenyl-2-carboxylic acid 2-(2-pyridyl)ethylamide)	biphenyls		low
4-phenylbenzoic acid (propan-2-ylideneamino) ester	biphenyls		low
N-[[(6-methyl-2-pyridinyl)amino]-sulfanylidenemethyl]-4-phenylbenzamide	biphenyls		low
4-phenyl-N-(2-propyl-5-tetrazolyl)benzamide	biphenyls		low
2-[(1-methyl-5-tetrazolyl)thio]-N-(2-phenylphenyl)acetamide	biphenyls		low
3-phenyl-5-(2-phenylphenyl)-1,2,4-oxadiazole	biphenyls		low
N-[[methyl-(phenylmethyl)amino]-sulfanylidenemethyl]-4-phenylbenzamide	biphenyls		low
N-[4-[4-(ethylsulfonylamino)-3-methoxyphenyl]-2-methoxyphenyl]ethanesulfonamide	biphenyls		low
urb 597	biphenyls		low
3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine	biphenyls		low
ac 55649	biphenyls; carboxybiphenyl		low
1-[3-(4-phenylphenoxy)propyl]-1,2,4-triazole	biphenyls		low
N-[2-(2-phenylphenoxy)ethyl]-2-furancarboxamide	biphenyls		low
2-(2-phenylanilino)-N-(phenylmethyl)acetamide	biphenyls		low
4-(2-fluorophenyl)-N-(2-methylbut-3-yn-2-yl)benzamide	biphenyls		low
5-oxo-3-(4-phenylphenyl)-2H-furan-4-carbonitrile	biphenyls		low
N-([biphenyl]-2-yl)-3-cyclopentylpropanamide	biphenyls; cyclopentanes; secondary carboxamide		low
1-(4-morpholinyl)-2-(4-phenylphenoxy)-1-propanone	biphenyls		low
2-(4-morpholinyl)-N-(2-phenylphenyl)propanamide	biphenyls		low
4-[4-[2-hydroxy-3-(4-morpholinyl)propoxy]phenyl]benzonitrile	biphenyls; nitrile		low
3-[4-[(2-hydroxy-5-phenylphenyl)methyl]-1-piperazinyl]propanenitrile	biphenyls		low
N-(2-methoxyethyl)-4-[4-(2-methoxyethylsulfamoyl)phenyl]benzenesulfonamide	biphenyls		low
2-phenylbutanoic acid [2-oxo-2-(2-phenylanilino)ethyl] ester	biphenyls		low
2-(4-benzoyl-1-piperazinyl)-N-(2-phenylphenyl)propanamide	biphenyls		low
fexaramine	biphenyls		low
alx 5407	biphenyls		low
bay 12-9566	biphenyls; organochlorine compound		low
sacubitril	biphenyls		low
biphenyl-indanone a	biphenyls		low
fimasartan	biphenyls		low
2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid	biphenyls; organobromine compound		low
l-161982	biphenyls		low
N-(3-cyanophenyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-4-carboxamide	1,3,4-oxadiazoles; benzamides; biphenyls; nitrile	EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor	low
abt-737	aromatic amine; aryl sulfide; biphenyls; C-nitro compound; monochlorobenzenes; N-arylpiperazine; N-sulfonylcarboxamide; secondary amino compound; tertiary amino compound	anti-allergic agent; anti-inflammatory agent; antineoplastic agent; apoptosis inducer; B-cell lymphoma 2 inhibitor	low
4-[4-(2-fluorophenyl)phenyl]-N-(4-hydroxyphenyl)butanamide	biphenyls		low
ly2183240	biphenyls		low
fluxapyroxad	anilide fungicide; aromatic amide; biphenyls; pyrazoles; trifluorobenzene	antifungal agrochemical; EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor	low
(3R,3aS,7R,7aS)-3-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-7-methyl-2-(phenylmethyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one	biphenyls		low
3,5-dichloro-2-hydroxy-N-(2-methoxy-5-phenylphenyl)benzenesulfonamide	biphenyls		low
WWL113	biphenyls		low
N-[3-(3-chlorophenyl)phenyl]-1-(3-isoxazolylmethyl)-4-piperidinecarboxamide	biphenyls; organochlorine compound		low
N-[3-(3-chlorophenyl)phenyl]-1-(3-oxolanylmethyl)-4-piperidinecarboxamide	biphenyls; organochlorine compound		low
4-(4-acetyloxyphenyl)benzoic acid [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] ester	biphenyls		low
N-cyclopropyl-3-{4-[(cyclopropylmethyl)carbamoyl]phenyl}-4-methylbenzamide	benzamides; biphenyls; cyclopropanes; dicarboxylic acid diamide	EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor	low
tak-875	biphenyls		low
bms-790052	biphenyls; carbamate ester; carboxamide; imidazoles; valine derivative	antiviral drug; nonstructural protein 5A inhibitor	low
(2S)-2-[[2-(2,3-dihydro-1H-inden-5-yloxy)-9-[(4-phenylphenyl)methyl]-6-purinyl]amino]-3-phenyl-1-propanol	biphenyls		low
4-[(1-methyl-5-tetrazolyl)thio]-5-(4-phenylphenyl)thieno[2,3-d]pyrimidine	biphenyls; thienopyrimidine		low
ml228 probe	1,2,4-triazines; biphenyls; pyridines; secondary amino compound	hypoxia-inducible factor pathway activator	low
a 769662	biphenyls		low
3-aminobenzamide	benzamides; substituted aniline	EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor	low
dan 2163	aromatic amide; aromatic amine; benzamides; pyrrolidines; sulfone	environmental contaminant; second generation antipsychotic; xenobiotic	low
benzamide	benzamides		low
bromopride	benzamides		low
ci 994	acetamides; benzamides; substituted aniline	antineoplastic agent; EC 3.5.1.98 (histone deacetylase) inhibitor	low
cisapride	benzamides		low
2-hexyloxybenzamide	aromatic ether; benzamides	antifungal agent	low
itopride	benzamides		low
labetalol	benzamides; benzenes; phenols; primary carboxamide; salicylamides; secondary alcohol; secondary amino compound		low
lorglumide	benzamides; dicarboxylic acid monoamide; dichlorobenzene; glutamic acid derivative		low
4-(dimethylamino)-n-(7-(hydroxyamino)-7-oxoheptyl)benzamide	benzamides; hydroxamic acid; secondary carboxamide; tertiary amino compound	antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor	low
metoclopramide	benzamides; monochlorobenzenes; substituted aniline; tertiary amino compound	antiemetic; dopaminergic antagonist; environmental contaminant; gastrointestinal drug; xenobiotic	low
entinostat	benzamides; carbamate ester; primary amino compound; pyridines; substituted aniline	antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor	low
deet	benzamides; monocarboxylic acid amide	environmental contaminant; insect repellent; xenobiotic	low
acecainide	acetamides; benzamides	anti-arrhythmia drug	low
nemonapride	benzamides; monochlorobenzenes; monomethoxybenzene; N-alkylpyrrolidine; secondary amino compound; secondary carboxamide; substituted aniline		low
niclosamide	benzamides; C-nitro compound; monochlorobenzenes; salicylanilides; secondary carboxamide	anthelminthic drug; anticoronaviral agent; antiparasitic agent; apoptosis inducer; molluscicide; piscicide; STAT3 inhibitor	low
picotamide	benzamides		low
procainamide	benzamides	anti-arrhythmia drug; platelet aggregation inhibitor; sodium channel blocker	low
procarbazine	benzamides; hydrazines	antineoplastic agent	low
proglumetacin	aromatic ether; benzamides; carboxylic ester; monochlorobenzenes; N-acylindole; N-alkylpiperazine	antipyretic; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; lipoxygenase inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug; prodrug	low
proglumide	benzamides; dicarboxylic acid monoamide; glutamine derivative; racemate	anti-ulcer drug; cholecystokinin antagonist; cholinergic antagonist; delta-opioid receptor agonist; drug metabolite; gastrointestinal drug; opioid analgesic; xenobiotic metabolite	low
imatinib	aromatic amine; benzamides; N-methylpiperazine; pyridines; pyrimidines	antineoplastic agent; apoptosis inducer; tyrosine kinase inhibitor	low
sulpiride	benzamides; N-alkylpyrrolidine; sulfonamide	antidepressant; antiemetic; antipsychotic agent; dopaminergic antagonist	low
tiapride	benzamides		low
trimethobenzamide	benzamides; tertiary amino compound	antiemetic	low
troxipide	benzamides		low
zm 336372	benzamides		low
iodohippuric acid	benzamides; N-acylglycine; organoiodine compound		low
benzoylarginine-2-naphthylamide	arginine derivative; benzamides; N-(2-naphthyl)carboxamide		low
4-(benzoylamino)-2-hydroxybenzoic acid	benzamides		low
ameltolide	benzamides		low
antimycin a	benzamides; formamides; macrodiolide; phenols	antifungal agent; mitochondrial respiratory-chain inhibitor; piscicide	low
rebemide	benzamides		low
2,6-dichlorobenzamide	benzamides; dichlorobenzene	herbicide; marine xenobiotic metabolite	low
fluorophene	benzamides		low
2-toluanilide	benzamides; benzanilide fungicide		low
2-bromo-N-phenylbenzamide	benzamides		low
xipamide	benzamides		low
capobenic acid	benzamides		low
pronamide	benzamides; dichlorobenzene; terminal acetylenic compound	agrochemical; herbicide	low
clanobutin	benzamides		low
nitazoxanide	benzamides; carboxylic ester		low
Flamprop	benzamides		low
N-[4-(dimethylamino)phenyl]-3,4,5-trimethoxybenzamide	benzamides		low
endralazine	benzamides		low
flutolanil	(trifluoromethyl)benzenes; aromatic ether; benzamides; benzanilide fungicide	antifungal agrochemical; EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor	low
encainide	benzamides; piperidines	anti-arrhythmia drug; sodium channel blocker	low
nelfinavir	aryl sulfide; benzamides; organic heterobicyclic compound; phenols; secondary alcohol; tertiary amino compound	antineoplastic agent; HIV protease inhibitor	low
n-benzoylpiperidine	benzamides; N-acylpiperidine		low
pancopride	benzamides		low
octylonium	benzamides		low
parsalmide	benzamides		low
isoxaben	benzamides; isoxazoles	cellulose synthesis inhibitor; herbicide	low
4-aminobenzamide	benzamides		low
4-Methoxybenzamide	benzamides		low
benzoyltyrosine ethyl ester	benzamides; ethyl ester; L-tyrosine derivative; phenols	chromogenic compound	low
salifungin	benzamides		low
n-benzoyl-l-arginine	benzamides; N-acyl-L-arginine		low
gr 127935	1,2,4-oxadiazole; benzamides; N-alkylpiperazine; N-arylpiperazine		low
zacopride	benzamides		low
mozavaptan	benzamides	aquaretic	low
zoxamide	alpha-chloroketone; benzamides; dichlorobenzene		low
procainamide 4-hydroxylamine	benzamides; hydroxylamines	drug metabolite	low
ly 188544	benzamides		low
gr 55562	benzamides		low
n-(2,6-dimethylphenyl)-4-(((diethylamino)acetyl)amino)benzamide	benzamides		low
tariquidar	benzamides		low
n-benzoyltyrosine	benzamides; N-acyl-L-tyrosine		low
rp 73401	aromatic ether; benzamides; chloropyridine; monocarboxylic acid amide	anti-asthmatic drug; anti-inflammatory agent; bronchodilator agent; phosphodiesterase IV inhibitor	low
brovanexine	benzamides		low
aminopotentidine	aromatic ether; benzamides; guanidines; nitrile; piperidines; substituted aniline	H2-receptor antagonist	low
asperphenamate	benzamides; carboxylic ester; L-phenylalanine derivative	antineoplastic agent	low
N-(3-fluorophenyl)benzamide	benzamides		low
benzoylphenylalanine	benzamides; N-acyl-amino acid		low
2-methoxy-N-[2-(methylthio)phenyl]benzamide	benzamides		low
2-(4-fluorobenzoylamino)benzoic acid methyl ester	benzamides		low
xv 638	1,3-thiazoles; benzamides; diazepanone; diol; secondary alcohol; secondary carboxamide; ureas	HIV protease inhibitor	low
roflumilast	aromatic ether; benzamides; chloropyridine; cyclopropanes; organofluorine compound	anti-asthmatic drug; phosphodiesterase IV inhibitor	low
2-(3-benzamidophenoxy)acetic acid	benzamides		low
ck-0944666	benzamides; indoles; organofluorine compound	actin polymerisation inhibitor	low
gw9662	benzamides		low
N-[2-(1-cyclohexenyl)ethyl]-4-(4-morpholinylmethyl)benzamide	benzamides		low
2-methoxy-N-[6-(1-oxobutylamino)-3-pyridinyl]benzamide	benzamides		low
N-[4-chloro-2-[(2,4-dimethoxyanilino)-oxomethyl]phenyl]-2-furancarboxamide	benzamides		low
[3-[3-(5-methyl-2-furanyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl]-phenylmethanone	benzamides; N-acylpiperidine		low
4-methyl-N-[2-[4-(2-methyl-1-oxopropyl)-1-piperazinyl]phenyl]benzamide	benzamides		low
N-[2-(2-ethyl-5-tetrazolyl)phenyl]-3-(1-tetrazolyl)benzamide	benzamides		low
N-[2-(2-ethyl-5-tetrazolyl)phenyl]-4-(1-tetrazolyl)benzamide	benzamides		low
N-[2,5-diethoxy-4-[[oxo-(3,4,5-trimethoxyphenyl)methyl]amino]phenyl]-2-furancarboxamide	benzamides		low
(2,4-difluorophenyl)-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl]methanone	benzamides; N-acylpiperidine		low
2-ethoxy-N-[4-(4-morpholinylsulfonyl)phenyl]benzamide	benzamides		low
4-methyl-N-(2-methyl-5-tetrazolyl)benzamide	benzamides		low
N-[2,5-dimethoxy-4-[[2-(4-morpholinyl)-1-oxoethyl]amino]phenyl]benzamide	benzamides		low
N-(4-fluorophenyl)-4-(2-oxolanylmethylsulfamoyl)benzamide	benzamides		low
azidopine	benzamides		low
4-methoxy-N1,N3-bis(3-pyridinyl)benzene-1,3-dicarboxamide	benzamides		low
2,3,4,5,6-pentafluoro-N-(phenylmethyl)benzamide	benzamides		low
N-(1,1-dioxo-3-thiolanyl)-N-(thiophen-2-ylmethyl)benzamide	benzamides		low
N-(3-methoxyphenyl)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzamide	benzamides		low
2-[[(4-acetyloxy-3-methoxyphenyl)-oxomethyl]amino]-5-hydroxybenzoic acid	benzamides		low
N-(3-acetamidophenyl)-4-methoxybenzamide	benzamides		low
N-(3-acetamidophenyl)-3-chlorobenzamide	benzamides		low
4-methoxy-N-(5-methyl-3-isoxazolyl)benzamide	benzamides		low
4-tert-butyl-N-[4-(4-morpholinyl)phenyl]benzamide	benzamides		low
N-(2-fluorophenyl)-4-phenylmethoxybenzamide	benzamides		low
4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide	benzamides		low
4-methyl-N-[4-(4-morpholinyl)phenyl]benzamide	benzamides		low
4-methoxy-N-(3-pyridinylmethyl)benzamide	benzamides		low
2-methoxy-N-(2-pyridinyl)benzamide	benzamides		low
N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzamide	benzamides		low
N-[(4-pyrimidinylthio)methyl]benzamide	benzamides		low
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methoxybenzamide	benzamides		low
N-(4-acetamidophenyl)-2-bromobenzamide	benzamides		low
N-(5-acetyl-4-methyl-2-thiazolyl)-4-tert-butylbenzamide	benzamides		low
N-(5-acetyl-4-methyl-2-thiazolyl)-2-methylbenzamide	benzamides		low
2-ethoxy-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide	benzamides		low
N-(3,4-dimethoxyphenyl)-4-methoxybenzamide	benzamides		low
N-[2-[(4-methylanilino)-oxomethyl]phenyl]-3-pyridinecarboxamide	benzamides		low
N-[4-(2,5-dimethyl-1-pyrrolyl)phenyl]benzamide	benzamides		low
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-methoxybenzamide	benzamides		low
N-[4-(2-methyl-4-thiazolyl)phenyl]benzamide	benzamides		low
N-(3-acetamidophenyl)-2-chlorobenzamide	benzamides		low
3-ethoxy-N-(2-thiazolyl)benzamide	benzamides		low
2-bromo-N-(3-methoxyphenyl)benzamide	benzamides		low
N-(2,4-difluorophenyl)-3-methoxybenzamide	benzamides		low
4-[[(4-acetyloxy-3-methoxyphenyl)-oxomethyl]amino]benzoic acid	benzamides		low
acetic acid [4-[(4-hydroxyanilino)-oxomethyl]-2-methoxyphenyl] ester	benzamides		low
N-(4-benzamido-2-chlorophenyl)-2-furancarboxamide	benzamides		low
2-(hydroxymethyl)-N-(phenylmethyl)benzamide	benzamides		low
2-[[(3-methylphenyl)-oxomethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid	benzamides		low
2-chloro-4-methyl-N-[4-(4-methyl-1-piperazinyl)phenyl]benzamide	benzamides		low
2-ethoxy-N-(2-hydroxyphenyl)benzamide	benzamides		low
3-[[(3-chloro-4-ethoxyphenyl)-oxomethyl]amino]benzoic acid	benzamides		low
2-methoxy-N-(4-methylphenyl)-4-(methylthio)benzamide	benzamides		low
3-[[(4-methoxyphenyl)-oxomethyl]amino]-2-thiophenecarboxylic acid methyl ester	benzamides		low
2-methoxy-3-methyl-N-[4-(4-morpholinylmethyl)phenyl]benzamide	benzamides		low
N-(4-anilinophenyl)-3,4-dimethoxybenzamide	benzamides		low
N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide	benzamides		low
N-[[(6-methyl-4-pyrimidinyl)thio]methyl]benzamide	benzamides		low
N-(3-acetamidophenyl)-2-methoxybenzamide	benzamides		low
2-bromo-N-[3-(1-oxopropylamino)phenyl]benzamide	benzamides		low
N-(3-acetylphenyl)-3-ethoxybenzamide	benzamides		low
2-[[(3-bromophenyl)-oxomethyl]amino]-5-hydroxybenzoic acid	benzamides		low
1-azepanyl-[4-[(phenylthio)methyl]phenyl]methanone	benzamides		low
4-chloro-N-[4-(2-imidazo[1,2-a]pyridinyl)phenyl]benzamide	benzamides		low
3,4,5-triethoxy-N-(1H-1,2,4-triazol-5-yl)benzamide	benzamides		low
3-[[[3-(4-methoxyphenyl)phenyl]-oxomethyl]amino]benzoic acid	benzamides		low
3-[(4-ethoxyphenoxy)methyl]-N,N-diethylbenzamide	benzamides		low
2-[[anilino(oxo)methyl]amino]-N-(phenylmethyl)benzamide	benzamides		low
4-tert-butyl-N-(4-methyl-3-nitrophenyl)benzamide	benzamides		low
N-(3-methoxyphenyl)-4-[(2-methyl-1-oxopropyl)amino]benzamide	benzamides		low
N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3,4,5-trimethoxybenzamide	benzamides		low
4-chloro-3-[[(2-methyl-3-nitrophenyl)-oxomethyl]amino]benzoic acid methyl ester	benzamides		low
N-[3-chloro-4-(1-pyrrolidinyl)phenyl]-2-nitrobenzamide	benzamides		low
N-(4-methoxyphenyl)-2-(methylthio)benzamide	benzamides		low
N-[3-[[(3,5-dimethoxyphenyl)-oxomethyl]amino]phenyl]carbamic acid ethyl ester	benzamides		low
2,4-dimethyl-N-[4-(1-pyrrolidinyl)phenyl]benzamide	benzamides		low
N-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methoxybenzamide	benzamides		low
5-chloro-N-(2-furanylmethyl)-2-[[(4-methoxyphenyl)-oxomethyl]amino]benzamide	benzamides		low
4-[(2-bromophenoxy)methyl]-N-[4-[(3,5-dimethyl-1-pyrazolyl)methyl]phenyl]benzamide	benzamides		low
3-bromo-5-ethoxy-N-(4-fluorophenyl)-4-methoxybenzamide	benzamides		low
2-chloro-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide	benzamides		low
3-[[(3,5-dichloro-4-ethoxyphenyl)-oxomethyl]amino]benzoic acid	benzamides		low
4-[4-[[(3,4-dimethylphenyl)-oxomethyl]amino]phenoxy]phthalic acid	benzamides		low
5-ethyl-2-[[oxo-(3,4,5-trimethoxyphenyl)methyl]amino]-3-thiophenecarboxylic acid ethyl ester	benzamides		low
2-bromo-N-[3-(1-oxobutylamino)phenyl]benzamide	benzamides		low
3-chloro-N-[3-nitro-5-(2-pyridinylthio)phenyl]benzamide	benzamides		low
N-[4-chloro-2-[(2-ethoxyanilino)-oxomethyl]phenyl]-2-furancarboxamide	benzamides		low
4-[[[3-(4-morpholinylsulfonyl)phenyl]-oxomethyl]amino]benzoic acid ethyl ester	benzamides		low
3,4-dimethoxy-N-[4-[oxo(1-piperidinyl)methyl]phenyl]benzamide	benzamides		low
2-fluoro-N-[4-[4-[2-furanyl(oxo)methyl]-1-piperazinyl]phenyl]benzamide	benzamides		low
N-(4-benzamido-3-methylphenyl)-1,3-benzodioxole-5-carboxamide	benzamides		low
N-(3-benzamidophenyl)-1,3-benzodioxole-5-carboxamide	benzamides		low
N-[2,2-dichloro-1-(4-chlorophenyl)sulfonylethenyl]benzamide	benzamides		low
2-[[[3-[2-(4-methylphenyl)sulfonylethylthio]phenyl]-oxomethyl]amino]benzoic acid	benzamides		low
4-chloro-N-[3-chloro-4-(4-morpholinyl)phenyl]benzamide	benzamides		low
N-(3-methoxyphenyl)-4-(1-oxopropylamino)benzamide	benzamides		low
N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide	benzamides		low
[2-methoxy-4-(methylthio)phenyl]-[4-(phenylmethyl)-1-piperidinyl]methanone	benzamides; N-acylpiperidine		low
N-[2,5-diethoxy-4-[[(3-methoxyanilino)-sulfanylidenemethyl]amino]phenyl]-4-methylbenzamide	benzamides		low
N-[4-[[anilino(sulfanylidene)methyl]amino]-2,5-diethoxyphenyl]-4-methoxybenzamide	benzamides		low
N-[4-[[anilino(sulfanylidene)methyl]amino]-2,5-diethoxyphenyl]benzamide	benzamides		low
2-(4-chloro-3-methylphenoxy)acetic acid [4-[(4-methylanilino)-oxomethyl]phenyl] ester	benzamides		low
2-(3-chlorophenoxy)acetic acid [4-[(4-methylanilino)-oxomethyl]phenyl] ester	benzamides		low
2-(4-chloro-2-methylphenoxy)acetic acid [4-[(4-methylanilino)-oxomethyl]phenyl] ester	benzamides		low
3-(1,3-dioxo-2-isoindolyl)propanoic acid [4-[(4-methylanilino)-oxomethyl]phenyl] ester	benzamides		low
5-bromo-2-furancarboxylic acid (3-benzamidophenyl) ester	benzamides		low
(4-ethoxyphenyl)-[4-[(4-ethoxyphenyl)-oxomethyl]-1,4-diazepan-1-yl]methanone	benzamides		low
[4-[(2-bromophenoxy)methyl]phenyl]-(1-piperidinyl)methanone	benzamides; N-acylpiperidine		low
3-[(4-bromophenoxy)methyl]-N-(5-methyl-3-isoxazolyl)benzamide	benzamides		low
3-methyl-N-[4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl]benzamide	benzamides		low
N-[4-[methyl(phenyl)sulfamoyl]phenyl]benzamide	benzamides		low
N-[4-[(N-methylanilino)-oxomethyl]phenyl]-2-furancarboxamide	benzamides		low
3-[[[3-(1-azepanylsulfonyl)-4-chlorophenyl]-oxomethyl]amino]benzoic acid	benzamides		low
2-[2-nitro-4-(trifluoromethyl)phenoxy]-N-phenylbenzamide	benzamides		low
4-chloro-N-[2-(4-methylsulfonyl-1-piperazinyl)phenyl]benzamide	benzamides		low
2-[[[(4-methoxyphenyl)-oxomethyl]amino]methyl]-5-phenyl-3-furancarboxylic acid	benzamides		low
N-(3,5-dichlorophenyl)-2-(methanesulfonamido)benzamide	benzamides		low
N-(5-chloro-2-methylphenyl)-4-[(4-chloro-1-pyrazolyl)methyl]benzamide	benzamides		low
2-[[2-[(4-chlorophenyl)thio]-1-oxoethyl]amino]-N-(4-methoxyphenyl)benzamide	benzamides		low
4-methoxy-N-[2-(4-morpholinyl)phenyl]-3-nitrobenzamide	benzamides		low
2-bromo-N-[4-(4-methyl-1-piperazinyl)phenyl]benzamide	benzamides		low
N-[4-[[[(5-bromo-2-furanyl)-oxomethyl]hydrazo]-oxomethyl]phenyl]benzamide	benzamides		low
5-bromo-2-methoxy-3-methyl-N-[4-(4-methylsulfonyl-1-piperazinyl)phenyl]benzamide	benzamides		low
4-methoxy-N-[4-[[(1-oxopropylamino)-sulfanylidenemethyl]amino]phenyl]benzamide	benzamides		low
2-[[(3,5-dimethoxyphenyl)-oxomethyl]amino]-4,5-dimethoxybenzoic acid methyl ester	benzamides		low
2,4,5-trimethoxy-N-(2-phenylphenyl)benzamide	benzamides		low
3-ethoxy-N-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide	benzamides		low
2-[[[3-methyl-4-[[2-(3-nitrophenoxy)-1-oxoethyl]amino]phenyl]-oxomethyl]amino]benzoic acid	benzamides		low
4-methyl-N-[2-methyl-1,3-bis[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]propan-2-yl]benzamide	benzamides		low
[4-[(2,4-dichlorophenoxy)methyl]phenyl]-(4-methyl-1-piperazinyl)methanone	benzamides		low
N-(2-furanylmethyl)-2-[[[2-[(4-methylphenyl)sulfonyl-(phenylmethyl)amino]phenyl]-oxomethyl]amino]benzamide	benzamides		low
2-[(2-cyanophenyl)thio]-N-[4-[dimethylamino(oxo)methyl]phenyl]benzamide	benzamides		low
N-(2-furanylmethyl)-2-[[oxo-(3,4,5-trimethoxyphenyl)methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide	benzamides		low
N-[3-[[(4-nitrophenyl)-oxomethyl]amino]phenyl]-2-furancarboxamide	benzamides		low
N-[(3-benzamidoanilino)-sulfanylidenemethyl]-2-thiophenecarboxamide	benzamides		low
3-chloro-N-[4-[(1-oxo-2-phenylethyl)amino]phenyl]benzamide	benzamides		low
N-(3,4-dimethoxyphenyl)-4-[(4-phenyl-1-piperazinyl)methyl]benzamide	benzamides		low
4-cyano-N-methyl-N-[5-(2-pyridinyl)-1,3,4-thiadiazol-2-yl]benzamide	benzamides		low
4-tert-butyl-N-[2,5-dimethoxy-4-[[1-oxo-2-(1-piperidinyl)ethyl]amino]phenyl]benzamide	benzamides		low
(2,6-difluorophenyl)-[4-(5-fluoro-2-methyl-1-benzimidazolyl)-1-piperidinyl]methanone	benzamides; N-acylpiperidine		low
4-chloro-N-[3-cyano-4-(phenylthio)phenyl]benzamide	benzamides		low
(4-chlorophenyl)-[4-[[(2,4-dichlorophenyl)thio]methyl]-4-hydroxy-1-piperidinyl]methanone	benzamides; N-acylpiperidine		low
N-(4-bromo-2,6-dimethylphenyl)-2-methoxybenzamide	benzamides		low
4-[[(3,6-dichloro-2-methoxyphenyl)-oxomethyl]amino]benzoic acid propyl ester	benzamides		low
N-(2,4-dichlorophenyl)-4-phenylbenzamide	benzamides		low
4-butoxy-N-[4-[4-(2-methyl-1-oxopropyl)-1-piperazinyl]phenyl]benzamide	benzamides		low
fm19g11	benzamides		low
N-[4-[(4,6-dimethyl-2-pyrimidinyl)sulfamoyl]phenyl]-2-nitrobenzamide	benzamides		low
3-[(2,5-dichlorophenoxy)methyl]-N-(2,6-dimethylphenyl)benzamide	benzamides		low
2-[[[(3-methyl-1-oxobutyl)amino]-sulfanylidenemethyl]amino]-N-phenylbenzamide	benzamides		low
acetic acid [4-[[3-[5-(2-furanyl)-1,3,4-oxadiazol-2-yl]anilino]-oxomethyl]phenyl] ester	benzamides		low
4-[[(4-tert-butylphenyl)-oxomethyl]amino]-3-methyl-2-sulfanylidene-5-thiazolecarboxylic acid ethyl ester	benzamides		low
3-methoxy-N-(2,3,4-trifluorophenyl)benzamide	benzamides		low
2-phenylacetic acid [2-[4-[(4-ethoxyanilino)-oxomethyl]anilino]-2-oxoethyl] ester	benzamides		low
4-[[(2-nitrophenyl)-oxomethyl]amino]benzoic acid propyl ester	benzamides		low
2-[[oxo-(2,3,4,5,6-pentafluorophenyl)methyl]amino]benzoic acid ethyl ester	benzamides		low
2-bromo-N-[3-(1-oxopentylamino)phenyl]benzamide	benzamides		low
4-[(2,4-dichlorophenoxy)methyl]-N-[2-(dimethylamino)ethyl]benzamide	benzamides		low
3-methoxy-N-[2-(3-methoxyphenoxy)ethyl]benzamide	benzamides		low
N-[4-(diethylsulfamoyl)phenyl]-4-(4-morpholinylmethyl)benzamide	benzamides		low
3,5-dimethyl-N-[4-[(1-oxo-2-phenylethyl)amino]phenyl]benzamide	benzamides		low
3-[[[3-[(3-nitrophenyl)sulfamoyl]phenyl]-oxomethyl]amino]benzoic acid	benzamides		low
2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methoxyphenyl)benzamide	benzamides		low
4-chloro-3-[(2,5-dimethylphenyl)sulfamoyl]-N-(2-phenylphenyl)benzamide	benzamides		low
4-methyl-N-(2-phenylphenyl)-3-(phenylsulfamoyl)benzamide	benzamides		low
2-[2-[[3-(1,3-benzoxazol-2-yl)anilino]-oxomethyl]phenyl]benzoic acid	benzamides		low
3,4-dimethoxy-N-[4-(2,2,3,3-tetrafluoropropoxy)-3-(trifluoromethyl)phenyl]benzamide	benzamides		low
1-azepanyl-[2-[4-(difluoromethylthio)anilino]phenyl]methanone	benzamides		low
3-[[(4-tert-butylphenyl)-oxomethyl]amino]-1H-1,2,4-triazole-5-carboxylic acid methyl ester	benzamides		low
2-bromo-N-(4-ethylphenyl)benzamide	benzamides		low
4-amino-N-(2-methoxyphenyl)benzamide	benzamides		low
4-(difluoromethoxy)-N-[5-[[4-(difluoromethylthio)phenyl]methyl]-2-thiazolyl]benzamide	benzamides		low
2-[(4-ethoxyphenyl)sulfonylamino]-N-[2-(4-morpholinyl)phenyl]benzamide	benzamides		low
4-(dimethylamino)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide	benzamides		low
2-[(2,5-dimethylphenyl)sulfonylamino]-N-[4-(2-pyrimidinylsulfamoyl)phenyl]benzamide	benzamides		low
2-[(5-chloro-2-thiophenyl)sulfonylamino]-N-(2-methoxy-5-methylphenyl)benzamide	benzamides		low
4-methoxy-N-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzamide	benzamides		low
N-[4-bromo-3-(trifluoromethyl)phenyl]-2,4,6-trimethylbenzamide	benzamides		low
4-methyl-N-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzamide	benzamides		low
4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxy-N-[4-(4-methoxyphenyl)-5-methyl-2-thiazolyl]benzamide	benzamides		low
3-[3-[2-(2-carbamoylphenoxy)-1-oxoethyl]-2,5-dimethyl-1-pyrrolyl]propanoic acid methyl ester	benzamides		low
4-methyl-N-[4-(2-methyl-4-thiazolyl)phenyl]benzamide	benzamides		low
5-(dimethylsulfamoyl)-N-(diphenylmethyl)-2-(1-pyrrolidinyl)benzamide	benzamides		low
2-[(3-fluoro-4-methoxyphenyl)methoxy]benzamide	benzamides		low
N-(4-chloro-2-methoxy-5-methylphenyl)-4-[(3,4-difluorophenyl)sulfonylamino]benzamide	benzamides		low
2-[[(3-methylphenyl)-oxomethyl]amino]benzoic acid (3,5-dimethyl-4-isoxazolyl)methyl ester	benzamides		low
4-(dimethylsulfamoyl)-N-(3-methylphenyl)benzamide	benzamides		low
N-[5-chloro-2-(4-methyl-1-piperazinyl)phenyl]-3-(dimethylsulfamoyl)benzamide	benzamides		low
3-methoxy-N-(4-methyl-2-thiazolyl)benzamide	benzamides		low
3-(diethylsulfamoyl)-N-(3,5-dimethylphenyl)benzamide	benzamides		low
3,4-dimethyl-N-[4-(4-methylpiperazino)benzyl]benzamide	benzamides		low
N-[4-(5-oxazolyl)phenyl]benzamide	benzamides		low
N1-(2,6-dimorpholino-3-pyridyl)-4-methylbenzamide	benzamides		low
2-chloro-N-[3-cyano-4-[(4-methoxyphenyl)thio]phenyl]benzamide	benzamides		low
N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3,4-dimethylbenzamide	benzamides		low
sirtinol	aldimine; benzamides; naphthols	anti-inflammatory agent; EC 3.5.1.98 (histone deacetylase) inhibitor; Sir2 inhibitor	low
N-[1-(3-methoxyphenyl)-3-(1-naphthalenylamino)-3-oxopropyl]benzamide	benzamides		low
N-[3-(1-naphthalenylamino)-3-oxo-1-phenylpropyl]benzamide	benzamides		low
4-chloro-3-(diethylsulfamoyl)-N-(2-nitrophenyl)benzamide	benzamides		low
3,4,5-trimethoxy-N-[4-[(2-methyl-1-piperidinyl)sulfonyl]phenyl]benzamide	benzamides		low
N-(4-methoxy-2-nitrophenyl)-3-[(2-methyl-1-oxopropyl)amino]benzamide	benzamides		low
3,4,5-triethoxy-N-[4-(4-methylsulfonyl-1-piperazinyl)phenyl]benzamide	benzamides		low
2-[[[4-[[2-(4-chloro-2-methylphenoxy)-1-oxopropyl]amino]phenyl]-oxomethyl]amino]benzoic acid	benzamides		low
N-(5-chloro-2-hydroxyphenyl)-2-ethoxybenzamide	benzamides		low
N-[2-[(2-furanylmethylamino)-oxomethyl]phenyl]-4-methyl-3-(1-piperidinylsulfonyl)benzamide	benzamides		low
4-methoxy-N-[4-[1-[(4-methoxyanilino)-oxomethyl]cyclopentyl]phenyl]benzamide	benzamides		low
N-[3-chloro-2-(1-piperidinyl)phenyl]-4-(4-morpholinyl)-3-nitrobenzamide	benzamides		low
N-[4-(6-imidazo[2,1-b]thiazolyl)phenyl]-4-methoxy-3-(4-morpholinylsulfonyl)benzamide	benzamides		low
norcisapride	benzamides		low
prucalopride	benzamides		low
Dihydroalatamide	benzamides		low
4-methoxy-N-[2,2,2-trichloro-1-(4-methylanilino)ethyl]benzamide	benzamides		low
N-(2-hydroxy-5-nitrophenyl)-3-nitrobenzamide	benzamides		low
N-[3-(1,3-benzothiazol-2-ylthio)-5-nitrophenyl]-2-fluorobenzamide	benzamides		low
N-[2-[5-[(4-tert-butylphenyl)methylthio]-1,3,4-oxadiazol-2-yl]phenyl]benzamide	benzamides		low
N-butan-2-yl-4-[4-oxo-3-(phenylmethyl)-2-thiazolidinyl]benzamide	benzamides		low
4-[3-(2-furanylmethyl)-4-oxo-2-thiazolidinyl]-N-(3-propan-2-yloxypropyl)benzamide	benzamides		low
2-methyl-N-[1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide	benzamides		low
N-[4-(4-methoxyphenyl)-2-thiazolyl]-N-(2-oxolanylmethyl)benzamide	benzamides		low
3-chloro-4-ethoxy-N-[3-(2-oxazolo[5,4-b]pyridinyl)phenyl]benzamide	benzamides		low
4-[[(3-methoxyphenyl)-oxomethyl]amino]benzoic acid	benzamides		low
3-[[oxo-[3-(1-piperidinylsulfonyl)phenyl]methyl]amino]benzoic acid	benzamides		low
N-(4-ethoxyphenyl)-2-(hydroxymethyl)benzamide	benzamides		low
N-(5-acetyl-2-phenyl-4-sulfanylidene-1H-pyrimidin-6-yl)benzamide	benzamides		low
sb-224289	1,2,4-oxadiazole; azaspiro compound; benzamides; organic heterotetracyclic compound	serotonergic antagonist	low
N-[(4-methylphenyl)methyl]-4-(1-pyrrolyl)benzamide	benzamides		low
1-[(4-chlorophenyl)-oxomethyl]-N-[4-(1-piperidinylsulfonyl)phenyl]-3-piperidinecarboxamide	benzamides; N-acylpiperidine		low
N-(4-bromophenyl)-2-[(5,6-dimethyl-4-thieno[2,3-d]pyrimidinyl)thio]benzamide	benzamides; thienopyrimidine		low
4-(3,5-dimethyl-1-pyrazolyl)-N-[2-methoxy-5-(4-morpholinylsulfonyl)phenyl]benzamide	benzamides		low
N-[5-ethyl-3-[(4-fluorophenyl)-(4-morpholinyl)methyl]-2-thiophenyl]benzamide	benzamides		low
N-cycloheptyl-4-(2-oxolanylmethoxy)benzamide	benzamides		low
2-(4-methoxyphenyl)acetic acid [2-[4-[(4-ethoxyanilino)-oxomethyl]anilino]-2-oxoethyl] ester	benzamides		low
2-methyl-3-nitro-N-[4-[[(1-oxopropylamino)-sulfanylidenemethyl]amino]phenyl]benzamide	benzamides		low
N-[2-(3-methyl-1-oxobutyl)-3-oxo-1,2,4-thiadiazol-5-yl]benzamide	benzamides		low
2-[4-[[(3-chlorophenyl)-oxomethyl]amino]phenyl]propanedioic acid dimethyl ester	benzamides		low
N-(3,5-dimethylphenyl)-2-(2-nitroethyl)benzamide	benzamides		low
N-[4-[[(4-tert-butylphenyl)-oxomethyl]amino]phenyl]-2-furancarboxamide	benzamides		low
N-[3-[(4-ethoxyphenyl)-[4-(2-hydroxyethyl)-1-piperazinyl]methyl]-4,5-dimethyl-2-thiophenyl]benzamide	benzamides		low
2-methoxy-N-(5-phenyl-1,2,4-thiadiazol-3-yl)benzamide	benzamides		low
N-(3-chlorophenyl)-4-fluoro-3-(thiophen-2-ylmethylsulfamoyl)benzamide	benzamides		low
3-acetamido-N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-[(4-methylphenyl)thio]benzamide	benzamides		low
N-[3-(4-morpholinylsulfonyl)phenyl]-4-(2-oxo-1-pyrrolidinyl)benzamide	benzamides		low
N,N-dimethylsulfamic acid [3-[(4-methoxyanilino)-oxomethyl]phenyl] ester	benzamides		low
N-[1-(benzenesulfonyl)-2,2-dichloroethenyl]-4-methylbenzamide	benzamides		low
N-[4-chloro-3-[(4-chlorophenyl)sulfamoyl]phenyl]-4-propan-2-yloxybenzamide	benzamides		low
4-(5-benzo(1,3)dioxol-5-yl-4-pyridin-2-yl-1h-imidazol-2-yl)benzamide	benzamides; benzodioxoles; imidazoles; pyridines	EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
N-[3-[(2-bromo-5-methylphenyl)sulfamoyl]-4-methoxyphenyl]-4-fluorobenzamide	benzamides		low
N-[2,5-diethoxy-4-(4-morpholinyl)phenyl]-4-[(3,5-dimethyl-4-isoxazolyl)methoxy]-3-methoxybenzamide	benzamides		low
4-methyl-N-[2-[(5-oxo-2,3-dihydrothiazolo[2,3-b]quinazolin-3-yl)methylthio]phenyl]benzamide	benzamides		low
4-cyano-N-[4-thiophen-2-yl-5-(2,2,2-trifluoro-1-oxoethyl)-2-thiazolyl]benzamide	benzamides		low
4-(1-azepanylsulfonyl)-N-[5-[(4-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]benzamide	benzamides		low
N-[4-(4-fluorophenyl)-2-thiazolyl]-3-methoxy-4-[2-(4-morpholinyl)-2-oxoethoxy]benzamide	benzamides		low
N-[4-chloro-3-(4-morpholinylsulfonyl)phenyl]-4-(2-oxolanylmethoxy)benzamide	benzamides		low
N-[3-[(4-chlorophenyl)methylthio]-1H-1,2,4-triazol-5-yl]-4-cyanobenzamide	benzamides		low
2-(4-methylphenoxy)-N-[2-[oxo(1-piperidinyl)methyl]phenyl]acetamide	benzamides; N-acylpiperidine		low
imd 0354	benzamides		low
N-(3-chlorophenyl)-3-[ethyl(phenyl)sulfamoyl]-4-fluorobenzamide	benzamides		low
4-tert-butyl-N-[3-[4-[3-[[(4-tert-butylphenyl)-oxomethyl]amino]propyl]-1-piperazinyl]propyl]benzamide	benzamides		low
2-nitro-4-[(6-nitro-4-quinolinyl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide	benzamides		low
4-amino-5-chloro-N-[(3R,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidinyl]-2-methoxybenzamide	benzamides		low
tiapridex	benzamides		low
[2-methoxy-5-[[4-(4-methylphenyl)-1-phthalazinyl]amino]phenyl]-(1-piperidinyl)methanone	benzamides; N-acylpiperidine		low
axitinib	aryl sulfide; benzamides; indazoles; pyridines	antineoplastic agent; tyrosine kinase inhibitor; vascular endothelial growth factor receptor antagonist	low
4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(3-ethylphenyl)benzamide	benzamides		low
LSM-32377	benzamides		low
ispinesib	benzamides		low
fk 866	benzamides; N-acylpiperidine		low
4-acetamido-N-(2-amino-5-thiophen-2-ylphenyl)benzamide	benzamides		low
[4-[[4-(1-benzothiophen-2-yl)-2-pyrimidinyl]amino]phenyl]-[4-(1-pyrrolidinyl)-1-piperidinyl]methanone	benzamides; N-acylpiperidine		low
midostaurin	benzamides; gamma-lactam; indolocarbazole; organic heterooctacyclic compound	antineoplastic agent; EC 2.7.11.13 (protein kinase C) inhibitor	low
bms201038	(trifluoromethyl)benzenes; benzamides; fluorenes; piperidines	anticholesteremic drug; MTP inhibitor	low
mocetinostat	aminopyrimidine; benzamides; pyridines; secondary amino compound; secondary carboxamide; substituted aniline	antineoplastic agent; apoptosis inducer; autophagy inducer; cardioprotective agent; EC 3.5.1.98 (histone deacetylase) inhibitor; hepatotoxic agent	low
cgp 74588	benzamides		low
tak-715	benzamides		low
masitinib	1,3-thiazoles; benzamides; N-alkylpiperazine; pyridines	antineoplastic agent; antirheumatic drug; tyrosine kinase inhibitor	low
betrixaban	benzamides; guanidines; monochloropyridine; monomethoxybenzene; secondary carboxamide	anticoagulant; EC 3.4.21.6 (coagulation factor Xa) inhibitor	low
nigerloxin	aromatic ether; benzamides; benzoic acids; phenols; styrenes	antioxidant; Aspergillus metabolite; EC 1.1.1.21 (aldehyde reductase) inhibitor; lipoxygenase inhibitor; radical scavenger	low
myxochelin b	benzamides; catechols	bacterial metabolite; siderophore	low
fluopicolide	benzamide fungicide; benzamides; dichlorobenzene; monochloropyridine; organofluorine compound	antifungal agrochemical	low
eluxadoline	amino acid amide; benzamides; imidazoles; L-phenylalanine derivative; methoxybenzoic acid	delta-opioid receptor antagonist; gastrointestinal drug; kappa-opioid receptor agonist; mu-opioid receptor agonist	low
N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzamide	benzamides		low
N-[5-[[5-[(4-acetyl-1-piperazinyl)-oxomethyl]-4-methoxy-2-methylphenyl]thio]-2-thiazolyl]-4-[(3,3-dimethylbutan-2-ylamino)methyl]benzamide	benzamides		low
ki11502	aromatic ether; benzamides; quinolines; thioureas	antineoplastic agent; apoptosis inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
az-628	benzamides		low
at 13387	benzamides; isoindoles; N-alkylpiperazine; resorcinols; tertiary carboxamide	antineoplastic agent; Hsp90 inhibitor	low
4-[[[2-(cyclohexylamino)-3,4-dioxo-1-cyclobutenyl]amino]methyl]-N-(4-ethoxyphenyl)benzamide	benzamides		low
chidamide	benzamides		low
N-(3,5-dichlorophenyl)-4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]benzamide	benzamides		low
mdv 3100	(trifluoromethyl)benzenes; benzamides; imidazolidinone; monofluorobenzenes; nitrile; thiocarbonyl compound	androgen antagonist; antineoplastic agent	low
3-nitro-4-(2-oxolanylmethylamino)-N-(2-phenylethyl)benzamide	benzamides		low
2-({2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}amino)benzamide	aminopyrimidine; benzamides	protein kinase inhibitor	low
azd 7545	benzamides; monochlorobenzenes; organofluorine compound; secondary carboxamide; sulfone; tertiary alcohol; tertiary carboxamide	EC 2.7.11.2 - [pyruvate dehydrogenase (acetyl-transferring)] kinase inhibitor; hypoglycemic agent	low
N-[3-[2-(4-chloroanilino)-4-thiazolyl]phenyl]-3-(trifluoromethyl)benzamide	benzamides		low
3-(trifluoromethyl)-N-[4-[2-[3-(trifluoromethyl)anilino]-4-thiazolyl]phenyl]benzamide	benzamides		low
2-amino-N-[3-methoxy-5-[oxo-[3-(trifluoromethyl)anilino]methyl]phenyl]-5-oxazolecarboxamide	benzamides		low
2-amino-N-[3-methoxy-5-[oxo-[3-(trifluoromethyl)anilino]methyl]phenyl]-4-thiazolecarboxamide	benzamides		low
2-amino-N-[3-methoxy-5-[oxo-[3-(trifluoromethyl)anilino]methyl]phenyl]-4-pyridinecarboxamide	benzamides		low
3-(4-bromophenyl)-N-[5-[[4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)anilino]-oxomethyl]-2-methylphenyl]-1H-pyrazole-5-carboxamide	benzamides		low
N-[3-amino-1-[4-[2-(4-methoxyphenyl)ethylamino]-3-nitrophenyl]-3-oxopropyl]-4-bromobenzamide	benzamides		low
nvp-bhg712	benzamides		low
respirantin	benzamides; cyclodepsipeptide; formamides; phenols	antimicrobial agent; antineoplastic agent; metabolite	low
N-[5-[[5-[(4-acetyl-1-piperazinyl)-oxomethyl]-4-methoxy-2-methylphenyl]thio]-2-thiazolyl]-4-[(3-methylbutan-2-ylamino)methyl]benzamide	benzamides		low
ph 797804	aromatic ether; benzamides; organobromine compound; organofluorine compound; pyridone	anti-inflammatory agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor	low
2-[(6-chloro-3-pyridinyl)sulfonylamino]-N-[(4-methylphenyl)methyl]benzamide	benzamides		low
2-[[4-(2-hydroxyethylamino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]benzamide	benzamides		low
gdc 0449	benzamides; monochlorobenzenes; pyridines; sulfone	antineoplastic agent; Hedgehog signaling pathway inhibitor; SMO receptor antagonist; teratogenic agent	low
3-[[1-[1-(methylthio)propan-2-yl]-4-piperidinyl]oxy]-N-(2-pyridinylmethyl)benzamide	benzamides		low
3-[[1-(dimethylsulfamoyl)-4-piperidinyl]oxy]-N-[(3-methyl-5-isoxazolyl)methyl]benzamide	benzamides		low
ponatinib	(trifluoromethyl)benzenes; acetylenic compound; benzamides; imidazopyridazine; N-methylpiperazine	antineoplastic agent; tyrosine kinase inhibitor	low
4-tert-butyl-N-[5-[[2-oxo-2-(2-oxolanylmethylamino)ethyl]thio]-1,3,4-thiadiazol-2-yl]benzamide	benzamides		low
4-ethoxy-N-[5-[[2-oxo-2-(2-oxolanylmethylamino)ethyl]thio]-1,3,4-thiadiazol-2-yl]benzamide	benzamides		low
GRL-0617	benzamides; naphthalenes; secondary carboxamide; substituted aniline	anticoronaviral agent; protease inhibitor	low
N-(2,6-difluorophenyl)-5-[3-[2-[5-ethyl-2-methoxy-4-[4-(4-methylsulfonyl-1-piperazinyl)-1-piperidinyl]anilino]-4-pyrimidinyl]-2-imidazo[1,2-a]pyridinyl]-2-methoxybenzamide	benzamides		low
entrectinib	benzamides; difluorobenzene; indazoles; N-methylpiperazine; oxanes; secondary amino compound; secondary carboxamide	antibacterial agent; antineoplastic agent; apoptosis inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
ixazomib	benzamides; boronic acids; dichlorobenzene; glycine derivative	antineoplastic agent; apoptosis inducer; drug metabolite; orphan drug; proteasome inhibitor	low
N-(2-chlorophenyl)-4-[[2-[4-[2-(4-ethyl-1-piperazinyl)-2-oxoethyl]anilino]-5-fluoro-4-pyrimidinyl]amino]benzamide	benzamides		low
N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-(2-thiazolyl)benzamide	benzamides		low
N-(2-aminophenyl)-4-[[[(2S,3S)-10-[[cyclohexyl(oxo)methyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide	benzamides		low
KOM70144	acetamides; benzamides; naphthalenes; secondary carboxamide	anticoronaviral agent; protease inhibitor	low
iwr-1 endo	benzamides; bridged compound; dicarboximide; quinolines	axin stabilizer; Wnt signalling inhibitor	low
ulixacaltamide	benzamides; monochlorobenzenes; monofluorobenzenes; piperidines; secondary carboxamide	non-narcotic analgesic; T-type calcium channel blocker	low
xl765	aromatic amine; aromatic ether; benzamides; quinoxaline derivative; sulfonamide	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; mTOR inhibitor	low
azd4547	benzamides; N-arylpiperazine; pyrazoles	fibroblast growth factor receptor antagonist	low
N-[4-(1-benzoyl-4-piperidinyl)butyl]-3-(3-pyridinyl)-2-propenamide	benzamides; N-acylpiperidine		low
entecavir	benzamides; N-acylpiperidine		low
acp-196	aromatic amine; benzamides; imidazopyrazine; pyridines; pyrrolidinecarboxamide; secondary carboxamide; tertiary carboxamide; ynone	antineoplastic agent; apoptosis inducer; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor	low
DDR1-IN-1	(trifluoromethyl)benzenes; aromatic ether; benzamides; N-alkylpiperazine; oxindoles; secondary carboxamide	EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
N-[2-methyl-5-[oxo-[3-(1-oxoprop-2-enylamino)-5-(trifluoromethyl)anilino]methyl]phenyl]-5-isoxazolecarboxamide	benzamides		low
PF-06446846	benzamides; monochloropyridine; piperidines; tertiary carboxamide; triazolopyridine	antilipemic drug; EC 3.4.21.61 (kexin) inhibitor	low
5,10-methylenetetrahydrofolic acid	benzamides; methylenetetrahydrofolic acid		low
N-cyclohexyl-3-methyl-N-[(4-oxo-1H-quinazolin-2-yl)methyl]benzamide	benzamides		low
quinacrine	acridines; aromatic ether; organochlorine compound; tertiary amino compound	antimalarial; EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor	low
vanilmandelic acid	2-hydroxy monocarboxylic acid; aromatic ether; phenols	human metabolite	low
4-(2,4-dichlorophenoxy)butyric acid	aromatic ether; monocarboxylic acid; organochlorine compound	agrochemical; phenoxy herbicide; synthetic auxin	low
win 52035	aromatic ether		low
win 52084	aromatic ether		low
5-(nonyloxy)tryptamine	aromatic ether; primary amino compound; tryptamines	serotonergic agonist	low
methylbufotenin	aromatic ether; tertiary amino compound; tryptamine alkaloid	hallucinogen; plant metabolite	low
5-methoxytryptamine	aromatic ether; primary amino compound; tryptamines	5-hydroxytryptamine 2A receptor agonist; 5-hydroxytryptamine 2B receptor agonist; 5-hydroxytryptamine 2C receptor agonist; antioxidant; cardioprotective agent; human metabolite; mouse metabolite; neuroprotective agent; radiation protective agent; serotonergic agonist	low
ro 48-8071	aromatic ether; aromatic ketone; bromobenzenes; monofluorobenzenes; olefinic compound; tertiary amino compound	antineoplastic agent; EC 5.4.99.7 (lanosterol synthase) inhibitor	low
rtki cpd	aromatic ether; monochlorobenzenes; quinazolines	antineoplastic agent; antiviral agent; epidermal growth factor receptor antagonist; geroprotector	low
amsacrine	acridines; aromatic ether; sulfonamide	antineoplastic agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor	low
aristolochic acid i	aristolochic acids; aromatic ether; C-nitro compound; cyclic acetal; monocarboxylic acid; organic heterotetracyclic compound	carcinogenic agent; metabolite; mutagen; nephrotoxin; toxin	low
2,4-dihydroxy-7-methoxy-1,4-benzoxazin-3-one	aromatic ether; benzoxazine; cyclic hydroxamic acid; lactol	allelochemical; plant metabolite	low
bufetolol	aromatic ether		low
bufexamac	aromatic ether; hydroxamic acid	antipyretic; non-narcotic analgesic; non-steroidal anti-inflammatory drug	low
bunitrolol	aromatic ether		low
bupranolol	aromatic ether		low
verapamil	aromatic ether; nitrile; polyether; tertiary amino compound		low
cgp 12177	aromatic ether; benzimidazoles; secondary alcohol; secondary amino compound	beta-adrenergic antagonist	low
ciglitazone	aromatic ether; thiazolidinone	antineoplastic agent; insulin-sensitizing drug	low
cirazoline	aromatic ether		low
clofibrate	aromatic ether; ethyl ester; monochlorobenzenes	anticholesteremic drug; antilipemic drug; geroprotector; PPARalpha agonist	low
clofibric acid	aromatic ether; monocarboxylic acid; monochlorobenzenes	anticholesteremic drug; antilipemic drug; antineoplastic agent; herbicide; marine xenobiotic metabolite; PPARalpha agonist	low
colchicine, (+-)-isomer	acetamides; alkaloid; aromatic ether; carbotricyclic compound	microtubule-destabilising agent; plant metabolite	low
croconazole	aromatic ether; conazole antifungal drug; imidazole antifungal drug; monochlorobenzenes		low
cypermethrin	aromatic ether; cyclopropanecarboxylate ester; nitrile; organochlorine compound	agrochemical; molluscicide; pyrethroid ester acaricide; pyrethroid ester insecticide	low
racemethorphan	aromatic ether; morphinane alkaloid; morphinane-like compound; organic heterotetracyclic compound		low
dibucaine	aromatic ether; monocarboxylic acid amide; tertiary amino compound	topical anaesthetic	low
dilacor xr	acetate ester; aromatic ether; benzothiazepine; lactam; tertiary amino compound		low
domiphen	aromatic ether		low
donepezil	aromatic ether; indanones; piperidines; racemate	EC 3.1.1.7 (acetylcholinesterase) inhibitor; EC 3.1.1.8 (cholinesterase) inhibitor; nootropic agent	low
epirizole	aromatic ether		low
ethacrynic acid	aromatic ether; aromatic ketone; dichlorobenzene; monocarboxylic acid	EC 2.5.1.18 (glutathione transferase) inhibitor; ion transport inhibitor; loop diuretic	low
ethoxyquin	aromatic ether; quinolines	antifungal agrochemical; food antioxidant; genotoxin; geroprotector; herbicide; Hsp90 inhibitor; neuroprotective agent; UDP-glucuronosyltransferase activator	low
ethoxzolamide	aromatic ether; benzothiazoles; sulfonamide	antiglaucoma drug; diuretic; EC 4.2.1.1 (carbonic anhydrase) inhibitor	low
carbonyl cyanide p-trifluoromethoxyphenylhydrazone	aromatic ether; hydrazone; nitrile; organofluorine compound	ATP synthase inhibitor; geroprotector; ionophore	low
fenofibrate	aromatic ether; chlorobenzophenone; isopropyl ester; monochlorobenzenes	antilipemic drug; environmental contaminant; geroprotector; xenobiotic	low
fenvalerate	aromatic ether; carboxylic ester; monochlorobenzenes	pyrethroid ester acaricide; pyrethroid ester insecticide	low
flecainide	aromatic ether; monocarboxylic acid amide; organofluorine compound; piperidines	anti-arrhythmia drug	low
fluoxetine	(trifluoromethyl)benzenes; aromatic ether; secondary amino compound		low
gallamine triethiodide	aromatic ether		low
gemfibrozil	aromatic ether	antilipemic drug	low
haloprogin	aromatic ether		low
indomethacin	aromatic ether; indole-3-acetic acids; monochlorobenzenes; N-acylindole	analgesic; drug metabolite; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; environmental contaminant; gout suppressant; non-steroidal anti-inflammatory drug; xenobiotic metabolite; xenobiotic	low
ipriflavone	aromatic ether; isoflavones	bone density conservation agent	low
ly 171883	acetophenones; aromatic ether; phenols; tetrazoles	anti-asthmatic drug; leukotriene antagonist	low
mephenesin	aromatic ether; glycerol ether		low
methocarbamol	aromatic ether; carbamate ester; secondary alcohol		low
methoctramine	aromatic ether; tetramine	muscarinic antagonist	low
methoxsalen	aromatic ether; psoralens	antineoplastic agent; cross-linking reagent; dermatologic drug; photosensitizing agent; plant metabolite	low
metoprolol	aromatic ether; propanolamine; secondary alcohol; secondary amino compound	antihypertensive agent; beta-adrenergic antagonist; environmental contaminant; geroprotector; xenobiotic	low
mexiletine	aromatic ether; primary amino compound	anti-arrhythmia drug	low
midodrine	amino acid amide; aromatic ether; secondary alcohol	alpha-adrenergic agonist; prodrug; sympathomimetic agent; vasoconstrictor agent	low
clorgyline	aromatic ether; dichlorobenzene; terminal acetylenic compound; tertiary amino compound	antidepressant; EC 1.4.3.4 (monoamine oxidase) inhibitor	low
nefazodone	aromatic ether; monochlorobenzenes; N-alkylpiperazine; N-arylpiperazine; triazoles	alpha-adrenergic antagonist; analgesic; antidepressant; serotonergic antagonist; serotonin uptake inhibitor	low
nimesulide	aromatic ether; C-nitro compound; sulfonamide	cyclooxygenase 2 inhibitor; non-steroidal anti-inflammatory drug	low
nisoxetine	aromatic ether; secondary amino compound	adrenergic uptake inhibitor; antidepressant	low
n-(2-cyclohexyloxy-4-nitrophenyl)methanesulfonamide	aromatic ether; C-nitro compound; sulfonamide	antineoplastic agent; cyclooxygenase 2 inhibitor	low
omeprazole	aromatic ether; benzimidazoles; pyridines; sulfoxide		low
oxprenolol	aromatic ether		low
pantoprazole	aromatic ether; benzimidazoles; organofluorine compound; pyridines; sulfoxide	anti-ulcer drug; EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor; environmental contaminant; xenobiotic	low
pd 153035	aromatic amine; aromatic ether; bromobenzenes; quinazolines; secondary amino compound	EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; epidermal growth factor receptor antagonist	low
pentamidine	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	low
phenacetin	acetamides; aromatic ether	cyclooxygenase 3 inhibitor; non-narcotic analgesic; peripheral nervous system drug	low
pioglitazone	aromatic ether; pyridines; thiazolidinediones	antidepressant; cardioprotective agent; EC 2.7.1.33 (pantothenate kinase) inhibitor; EC 6.2.1.3 (long-chain-fatty-acid--CoA ligase) inhibitor; ferroptosis inhibitor; geroprotector; hypoglycemic agent; insulin-sensitizing drug; PPARgamma agonist; xenobiotic	low
piretanide	aromatic ether		low
prazosin	aromatic ether; furans; monocarboxylic acid amide; piperazines; quinazolines	alpha-adrenergic antagonist; antihypertensive agent; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor	low
primaquine	aminoquinoline; aromatic ether; N-substituted diamine	antimalarial	low
propoxur	aromatic ether; carbamate ester	acaricide; agrochemical; carbamate insecticide; EC 3.1.1.7 (acetylcholinesterase) inhibitor	low
pyrilamine	aromatic ether; ethylenediamine derivative	H1-receptor antagonist	low
sulfadimethoxine	aromatic ether; pyrimidines; substituted aniline; sulfonamide antibiotic; sulfonamide	antiinfective agent; antimicrobial agent; drug allergen; environmental contaminant; xenobiotic	low
tetrahydropapaverine	aromatic ether; benzylisoquinoline alkaloid; benzyltetrahydroisoquinoline; polyether; secondary amino compound		low
tilorone	aromatic ether; diether; fluoren-9-ones; tertiary amino compound	anti-inflammatory agent; antineoplastic agent; antiviral agent; interferon inducer; nicotinic acetylcholine receptor agonist	low
ultram	aromatic ether; tertiary alcohol; tertiary amino compound		low
triclosan	aromatic ether; dichlorobenzene; monochlorobenzenes; phenols	antibacterial agent; antimalarial; drug allergen; EC 1.3.1.9 [enoyl-[acyl-carrier-protein] reductase (NADH)] inhibitor; EC 1.5.1.3 (dihydrofolate reductase) inhibitor; fungicide; persistent organic pollutant; xenobiotic	low
viloxazine	aromatic ether		low
wb 4101	aromatic ether; benzodioxine; secondary amino compound	alpha-adrenergic antagonist	low
3,3',5-triiodothyropropionic acid	aromatic ether		low
methacetin	acetamides; aromatic ether		low
mestranol	17beta-hydroxy steroid; aromatic ether; terminal acetylenic compound	prodrug; xenoestrogen	low
visnagin	aromatic ether; furanochromone; polyketide	anti-inflammatory agent; antihypertensive agent; EC 1.1.1.37 (malate dehydrogenase) inhibitor; phytotoxin; plant metabolite; vasodilator agent	low
2-tert-butyl-4-hydroxyanisole	aromatic ether; phenols		low
mecoprop	aromatic ether; monocarboxylic acid; monochlorobenzenes		low
phenetidine	aromatic ether; substituted aniline		low
2-methyl-4-chlorophenoxy gamma-butyric acid	aromatic ether; monocarboxylic acid; monochlorobenzenes	environmental contaminant; phenoxy herbicide; xenobiotic	low
4-bromophenyl phenyl ether	aromatic ether; organobromine compound		low
di-(4-aminophenyl)ether	aromatic ether		low
phenyl ether	aromatic ether	plant metabolite	low
diglycidyl resorcinol ether	aromatic ether		low
phenetole	aromatic ether		low
scoparone	aromatic ether; coumarins	anti-allergic agent; anti-inflammatory agent; antihypertensive agent; antilipemic drug; immunosuppressive agent; plant metabolite	low
dimethoxyphenylethylamine	alkaloid; aromatic ether; phenylethylamine	allergen; plant metabolite	low
dichlorprop	aromatic ether; dichlorobenzene; monocarboxylic acid		low
3-tert-butyl-4-hydroxyanisole	aromatic ether; phenols	antioxidant; human xenobiotic metabolite	low
ethyl vanillin	aromatic ether; benzaldehydes; phenols	antioxidant; flavouring agent	low
benzethonium chloride	aromatic ether; chloride salt; quaternary ammonium salt	antibacterial agent; antifungal agent; antiseptic drug; antiviral agent; disinfectant	low
peucedanin	aromatic ether; furanocoumarin; lactone	plant metabolite	low
phenetidine	aromatic ether; primary amino compound; substituted aniline	drug metabolite	low
6-methoxybenzoxazolinone	aromatic ether; benzoxazole	antibacterial agent; anticonvulsant; antifungal agent; muscle relaxant; plant metabolite	low
3-anisidine	aromatic ether; substituted aniline		low
domiphen bromide	aromatic ether		low
dibrompropamidine	aromatic ether		low
4-Ethoxyphenol	aromatic ether; phenols		low
bulbocapnine	aporphine alkaloid; aromatic ether; oxacycle; phenols	EC 1.14.16.2 (tyrosine 3-monooxygenase) inhibitor; EC 1.4.3.22 (diamine oxidase) inhibitor; plant metabolite	low
benzydamine	aromatic ether; indazoles; tertiary amino compound	analgesic; central nervous system stimulant; hallucinogen; local anaesthetic; non-steroidal anti-inflammatory drug	low
xylocholine	aromatic ether		low
3-methoxycatechol	aromatic ether; catechols	G-protein-coupled receptor agonist	low
2-phenoxypropanoic acid	aromatic ether; carboxylic acid		low
6-methoxyquinoline	aromatic ether; quinolines		low
metaxalone	aromatic ether		low
heliamine	aromatic ether; diether; isoquinoline alkaloid; isoquinolines	plant metabolite	low
2,4,6-trichlorophenyl 4-nitrophenyl ether	aromatic ether; C-nitro compound; chlorobenzenes	EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor; herbicide	low
etridiazol	aromatic ether; organochlorine compound; thiadiazole antifungal agent; thiadiazoles	antifungal agrochemical; nitrification inhibitor	low
toliprolol	aromatic ether		low
5-methoxyindoleacetic acid	aromatic ether; indole-3-acetic acids	antibacterial agent; Brassica napus metabolite; carcinogenic agent; human urinary metabolite; marine xenobiotic metabolite; rat metabolite	low
iproclozide	aromatic ether		low
phenoxyacetic acid	aromatic ether; monocarboxylic acid	allergen; Aspergillus metabolite; human xenobiotic metabolite; plant growth retardant	low
nafenopin	aromatic ether; monocarboxylic acid		low
methyl vanillate	aromatic ether; benzoate ester; phenols	antioxidant; plant metabolite	low
5-methoxyindole-2-carboxylic acid	aromatic ether; indolecarboxylic acid	EC 1.8.1.4 (dihydrolipoyl dehydrogenase) inhibitor; hypoglycemic agent; plant metabolite	low
2-isopropoxyphenol	aromatic ether; phenols		low
dehydroemetine	aromatic ether; isoquinolines; pyridoisoquinoline	antileishmanial agent; antimalarial; antiprotozoal drug	low
1,2-epoxy-3-(p-nitrophenoxy)propane	aromatic ether; C-nitro compound; epoxide		low
laurolitsine	aporphine alkaloid; aromatic ether; phenols	HIV-1 integrase inhibitor; metabolite	low
metocurine iodide	aromatic ether		low
ac 45594	aromatic ether		low
3-phenoxybenzylalcohol	aromatic ether; benzyl alcohols	marine xenobiotic metabolite	low
devrinol	aromatic ether; monocarboxylic acid amide; naphthalenes		low
fluorodifen	aromatic ether		low
acridine half-mustard	aminoacridines; aromatic ether; organochlorine compound; secondary amino compound	mutagen	low
precocene i	aromatic ether; chromenes	plant metabolite; precocenes	low
oxadiazon	aromatic ether		low
lofexidine	aromatic ether; carboxamidine; dichlorobenzene; imidazoles	alpha-adrenergic agonist; antihypertensive agent	low
alclofenac	aromatic ether; monocarboxylic acid; monochlorobenzenes	drug allergen; non-narcotic analgesic; non-steroidal anti-inflammatory drug	low
phenylglycidyl ether	aromatic ether		low
phenoxyethanol	aromatic ether; glycol ether; primary alcohol	antiinfective agent; central nervous system depressant	low
metipranolol	acetate ester; aromatic ether; propanolamine; secondary amino compound	anti-arrhythmia drug; antiglaucoma drug; antihypertensive agent; beta-adrenergic antagonist	low
silybin	aromatic ether; benzodioxine; flavonolignan; polyphenol; secondary alpha-hydroxy ketone	antineoplastic agent; antioxidant; hepatoprotective agent; plant metabolite	low
oxamethacin	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	low
canadine	aromatic ether; berberine alkaloid; organic heteropentacyclic compound; oxacycle		low
7-ethoxycoumarin	aromatic ether; coumarins		low
medifoxamine	aromatic ether		low
chlormethoxynil	aromatic ether		low
climbazole	aromatic ether; hemiaminal ether; imidazoles; ketone; monochlorobenzenes		low
4-hexyloxyaniline	aromatic ether; substituted aniline		low
ticrynafen	aromatic ether; aromatic ketone; dichlorobenzene; monocarboxylic acid; thiophenes	antihypertensive agent; hepatotoxic agent; loop diuretic	low
2-(4-(2,4-dichlorophenoxy)phenoxy)propionic acid	aromatic ether; dichlorobenzene; diether; monocarboxylic acid		low
bezafibrate	aromatic ether; monocarboxylic acid amide; monocarboxylic acid; monochlorobenzenes	antilipemic drug; environmental contaminant; geroprotector; xenobiotic	low
oxyfluorofen	aromatic ether	EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor; herbicide	low
triadimefon	aromatic ether; hemiaminal ether; ketone; monochlorobenzenes; triazoles		low
levobunolol	aromatic ether; cyclic ketone; propanolamine	antiglaucoma drug; beta-adrenergic antagonist	low
dichlorfop-methyl	aromatic ether; dichlorobenzene; diether; methyl ester		low
decamethrin	aromatic ether; cyclopropanecarboxylate ester; nitrile; organobromine compound	agrochemical; antifeedant; calcium channel agonist; EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor; pyrethroid ester insecticide	low
triadimenol	aromatic ether; conazole fungicide; hemiaminal ether; monochlorobenzenes; secondary alcohol; triazole fungicide	antifungal agrochemical; EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor; xenobiotic metabolite	low
triclopyr	aromatic ether; chloropyridine; monocarboxylic acid	agrochemical; environmental contaminant; herbicide; xenobiotic	low
prenalterol	aromatic ether		low
st 1059	aromatic ether; primary amino compound; secondary alcohol	alpha-adrenergic agonist; sympathomimetic agent; vasoconstrictor agent	low
paroxetine	aromatic ether; benzodioxoles; organofluorine compound; piperidines	antidepressant; anxiolytic drug; hepatotoxic agent; P450 inhibitor; serotonin uptake inhibitor	low
acifluorfen	aromatic ether; benzoic acids; C-nitro compound; monocarboxylic acid; organochlorine compound; organofluorine compound	agrochemical; EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor; herbicide	low
bopindolol	aromatic ether; benzoate ester; methylindole; secondary amino compound		low
fenpropathrin, (+-)-isomer	aromatic ether; cyclopropanecarboxylate ester	agrochemical; pyrethroid ester acaricide; pyrethroid ester insecticide	low
triflumuron	aromatic ether; benzoylurea insecticide; monochlorobenzenes; organofluorine compound		low
fenoxaprop ethyl	aromatic ether		low
triclabendazole	aromatic ether		low
fluvalinate	(trifluoromethyl)benzenes; aromatic ether; monochlorobenzenes; nitrile; organochlorine acaricide; organochlorine insecticide; organofluorine acaricide; organofluorine insecticide	agrochemical; pyrethroid ester acaricide; pyrethroid ester insecticide	low
haloxyfop	aromatic ether; monocarboxylic acid; organochlorine compound; organofluorine compound; pyridines		low
fluazifop-butyl	aromatic ether; carboxylic ester; organofluorine compound; pyridines		low
fomesafen	aromatic ether; C-nitro compound; monochlorobenzenes; N-sulfonylcarboxamide; organofluorine compound; phenols	agrochemical; EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor; herbicide	low
fenoxycarb	aromatic ether; carbamate ester	environmental contaminant; insecticide; juvenile hormone mimic; xenobiotic	low
quizalofop-ethyl	aromatic ether; ethyl ester; organochlorine compound; quinoxaline derivative		low
cetamolol	aromatic ether		low
atomoxetine	aromatic ether; secondary amino compound; toluenes	adrenergic uptake inhibitor; antidepressant; environmental contaminant; xenobiotic	low
methyl bensulfuron	aromatic ether; methyl ester; N-sulfonylurea; pyrimidines	agrochemical; EC 2.2.1.6 (acetolactate synthase) inhibitor; herbicide	low
itraconazole	aromatic ether; conazole antifungal drug; cyclic ketal; dichlorobenzene; dioxolane; N-arylpiperazine; triazole antifungal drug; triazoles	EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor; Hedgehog signaling pathway inhibitor; P450 inhibitor	low
loxtidine	aromatic ether; piperidines; primary alcohol; triazoles	H2-receptor antagonist	low
disoxaril	aromatic ether		low
chlorimuron ethyl	aromatic ether; ethyl ester; N-sulfonylurea; organochlorine pesticide; pyrimidines; sulfamoylbenzoate	agrochemical; EC 2.2.1.6 (acetolactate synthase) inhibitor; proherbicide	low
tepoxalin	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	low
esmolol	aromatic ether; ethanolamines; methyl ester; secondary alcohol; secondary amino compound		low
pioglitazone hydrochloride	aromatic ether		low
aripiprazole	aromatic ether; delta-lactam; dichlorobenzene; N-alkylpiperazine; N-arylpiperazine; quinolone	drug metabolite; H1-receptor antagonist; second generation antipsychotic; serotonergic agonist	low
sulfametrole	aromatic ether; substituted aniline; sulfonamide antibiotic; thiadiazoles		low
propamidine	aromatic ether; guanidines; polyether	antimicrobial agent; antiseptic drug	low
hexamidine	aromatic ether; guanidines; polyether	antimicrobial agent; antiseptic drug	low
o-4-methylthymine	aromatic ether; methylthymine	human metabolite	low
fenclofenac	aromatic ether		low
tetraiodothyroacetic acid	2-halophenol; aromatic ether; iodophenol; monocarboxylic acid	apoptosis inducer; human metabolite; thyroid hormone	low
fluazuron	aromatic ether; chloropyridine; monochlorobenzenes; N-acylurea; organochlorine acaricide; organofluorine acaricide; phenylureas	acaricide; mite growth regulator	low
etiroxate	aromatic ether		low
etofamide	aromatic ether		low
d 888	aromatic ether; nitrile; tertiary amino compound	anti-arrhythmia drug; calcium channel blocker; vasodilator agent	low
esreboxetine	aromatic ether		low
guaethol	aromatic ether; phenols; volatile organic compound	flavouring agent	low
spiramide	aromatic ether; azaspiro compound; organofluorine compound; piperidines; tertiary amino compound	dopaminergic antagonist; serotonergic antagonist	low
5'-nitro-2'-propoxyacetanilide	aromatic ether; C-nitro compound		low
suberosin	aromatic ether; coumarins	anticoagulant; plant metabolite	low
4-methoxyestradiol	17beta-hydroxy steroid; 3-hydroxy steroid; aromatic ether; phenols	estrogen; human metabolite; rat metabolite	low
toltrazuril	aromatic ether		low
plafibride	aromatic ether		low
cinitapride	aromatic ether; C-nitro compound		low
isoscopoletin	aromatic ether; hydroxycoumarin	plant metabolite	low
ethofenprox	aromatic ether	pyrethroid ether insecticide	low
uk 68798	aromatic ether; sulfonamide; tertiary amino compound	anti-arrhythmia drug; potassium channel blocker	low
hp 873	1,2-benzoxazoles; aromatic ether; aromatic ketone; methyl ketone; monoamine; organofluorine compound; piperidines; tertiary amino compound	dopaminergic antagonist; second generation antipsychotic; serotonergic antagonist	low
fenoxypropazine	aromatic ether		low
fluphenacur	aromatic ether; benzoylurea insecticide; dichlorobenzene; N-acylurea; organofluorine compound		low
amezinium	aromatic ether; primary arylamine; pyridazinium ion	adrenergic uptake inhibitor; antihypotensive agent; EC 1.4.3.4 (monoamine oxidase) inhibitor; sympathomimetic agent	low
rubrofusarin	aromatic ether; benzochromenone; phenols; polyketide	biological pigment; EC 1.14.18.1 (tyrosinase) inhibitor; fungal metabolite	low
triasulfuron	1,3,5-triazines; aromatic ether; N-sulfonylurea; organochlorine compound	agrochemical; herbicide	low
dauricine	aromatic ether; bisbenzylisoquinoline alkaloid; isoquinolines; phenols; tertiary amino compound	plant metabolite	low
uvaretin	aromatic ether; dihydrochalcones; polyketide; resorcinol	antineoplastic agent; plant metabolite	low
fangchinoline	aromatic ether; bisbenzylisoquinoline alkaloid; macrocycle	anti-HIV-1 agent; anti-inflammatory agent; antineoplastic agent; antioxidant; neuroprotective agent; plant metabolite	low
prochloraz	amide fungicide; aromatic ether; conazole fungicide; imidazole fungicide; imidazoles; trichlorobenzene; ureas	antifungal agrochemical; EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor; environmental contaminant; xenobiotic	low
stictic acid	aromatic ether		low
pramoxine hydrochloride	aromatic ether		low
4-methoxybenzylamine	aralkylamino compound; aromatic ether; primary amino compound		low
xanthurenic acid 8-methyl ether	aromatic ether; monohydroxyquinoline; quinolinemonocarboxylic acid	carcinogenic agent; metabolite; mouse metabolite	low
adriamycinol	aminoglycoside; anthracycline antibiotic; aromatic ether; deoxy hexoside; p-quinones; phenols; polyol; tetracenequinones	cardiotoxic agent; drug metabolite	low
difenoconazole	aromatic ether; conazole fungicide; cyclic ketal; dioxolane; triazole fungicide; triazoles	antifungal agrochemical; EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor; environmental contaminant; xenobiotic	low
a 8947	aromatic ether; biaryl; N-sulfonylurea; pyrazole pesticide; tetrazoles	EC 2.2.1.6 (acetolactate synthase) inhibitor; herbicide	low
thifluzamide	1,3-thiazoles; anilide fungicide; aromatic amide; aromatic ether; dibromobenzene; organofluorine compound	antifungal agrochemical; EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor	low
ethylhydrocupreine	aromatic ether; cinchona alkaloid	EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor	low
7,8-dihydromethysticin	2-pyranones; aromatic ether		low
4,5-dimethoxy-2-nitrobenzaldehyde	aromatic ether; C-nitro compound		low
bisphenol f diglycidyl ether	aromatic ether; diarylmethane; epoxide		low
oryzemate	1,2-benzisothiazole; aromatic ether; benzothiazole fungicide; sulfone	antifungal agrochemical; plant activator	low
fluazifop	aromatic ether; monocarboxylic acid; organofluorine compound; pyridines		low
diflufenican	(trifluoromethyl)benzenes; aromatic ether; pyridinecarboxamide	carotenoid biosynthesis inhibitor; environmental contaminant; herbicide; xenobiotic	low
hexafluoron	aromatic ether; benzoylurea insecticide; dichlorobenzene; N-acylurea; organochlorine insecticide; organofluorine insecticide		low
diethofencarb	aromatic ether; carbamate ester; carbanilate fungicide	antifungal agrochemical	low
pyriproxyfen	aromatic ether; pyridines	juvenile hormone mimic	low
methyl 2-(((((4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl)amino)carbonyl)amino)sulfonyl)benzoate	aromatic ether; benzoate ester; diamino-1,3,5-triazine; methyl ester; N-sulfonylurea	EC 2.2.1.6 (acetolactate synthase) inhibitor; herbicide	low
dpx e9636	aromatic ether; N-sulfonylurea; pyridines; pyrimidines; sulfone	environmental contaminant; herbicide; xenobiotic	low
aclonifen	aromatic ether; C-nitro compound; monochlorobenzenes; primary amino compound; substituted aniline	agrochemical; carotenoid biosynthesis inhibitor; EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor; herbicide	low
cinosulfuron	aromatic ether		low
clodinafop-propargyl	aromatic ether; carboxylic ester; organochlorine compound; organofluorine compound; propyzamide; pyridines	agrochemical; EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor; herbicide	low
triflusulfuron-methyl	1,3,5-triazines; aromatic ether; benzoate ester; methyl ester; N-sulfonylurea; organofluorine compound; tertiary amino compound	agrochemical; EC 2.2.1.6 (acetolactate synthase) inhibitor; proherbicide	low
vestitol	aromatic ether; hydroxyisoflavans; methoxyisoflavan	anti-inflammatory agent; phytoalexin; plant metabolite	low
laudanine	aromatic ether; benzylisoquinoline alkaloid; benzyltetrahydroisoquinoline; phenols; racemate		low
cryptopleurine	alkaloid antibiotic; alkaloid; aromatic ether; organic heteropentacyclic compound	antineoplastic agent; antiviral agent; protein synthesis inhibitor	low
6-hydroxymethylmexiletine	aromatic ether		low
4-hydroxymexiletine	aromatic ether; phenols		low
cloquintocet-mexyl	aromatic ether; carboxylic ester; organochlorine compound; quinolines		low
novaluron	aromatic ether; benzoylurea insecticide; monochlorobenzenes; organofluorine compound		low
bursehernin	aromatic ether; benzodioxoles; butan-4-olide; lignan	plant metabolite	low
2,2',4,4'-tetrabromodiphenyl ether	aromatic ether; organobromine compound		low
allocryptopine	aromatic ether; cyclic acetal; cyclic ketone; dibenzazecine alkaloid; organic heterotetracyclic compound; tertiary amino compound		low
sporidesmin	aromatic ether; cyclic ketone; diketone; organic disulfide; organic heteropentacyclic compound; organochlorine compound; secondary alcohol; tertiary alcohol; tertiary amino compound	mycotoxin; Wnt signalling activator	low
syringaresinol	aromatic ether; furofuran; lignan; polyether; polyphenol	plant metabolite	low
p-methoxy-n-methylphenethylamine	aromatic ether; secondary amino compound	metabolite	low
aflatoxin q1	aflatoxin; aromatic ether; aromatic ketone	carcinogenic agent; human xenobiotic metabolite	low
u 73122	aromatic ether; aza-steroid; maleimides	EC 3.1.4.11 (phosphoinositide phospholipase C) inhibitor	low
cyfluthrin	aromatic ether; cyclopropanecarboxylate ester; nitrile; organochlorine compound; organofluorine compound	agrochemical; pyrethroid ester insecticide	low
norverapamil	aromatic ether; nitrile; polyether; secondary amino compound		low
fumitremorgin a	aromatic ether; diol; indole alkaloid; organic heterohexacyclic compound; organic peroxide	mycotoxin	low
deguelin	aromatic ether; diether; organic heteropentacyclic compound; rotenones	angiogenesis inhibitor; anti-inflammatory agent; antineoplastic agent; antiviral agent; apoptosis inducer; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor; mitochondrial NADH:ubiquinone reductase inhibitor; plant metabolite	low
aristolochic acid ii	aristolochic acids; aromatic ether; C-nitro compound; cyclic acetal; monocarboxylic acid; organic heterotetracyclic compound	carcinogenic agent; metabolite; mutagen; nephrotoxin; toxin	low
tephrosin	aromatic ether; cyclic ketone; organic heteropentacyclic compound; rotenones	antineoplastic agent; metabolite; pesticide	low
alpha-hydroxymetoprolol	aromatic ether		low
5-(tetradecyloxy)-2-furancarboxylic acid	aromatic ether; furoic acid	antineoplastic agent; apoptosis inducer; EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor; PPARalpha agonist	low
tafenoquine	(trifluoromethyl)benzenes; aminoquinoline; aromatic ether; primary amino compound; secondary amino compound		low
5-hydroxymethylomeprazole	aromatic ether; benzimidazoles; pyridines; sulfoxide	drug metabolite	low
ym 12617	aromatic ether; secondary amino compound; sulfonamide		low
cgp 28392	aromatic ether		low
sodium-binding benzofuran isophthalate	1-benzofurans; aromatic ether; crown compound; tetracarboxylic acid	fluorochrome	low
garenoxacin	aromatic ether; cyclopropanes; isoindoles; organofluorine compound; quinolinemonocarboxylic acid; quinolone antibiotic	antibacterial drug; non-steroidal anti-inflammatory drug	low
ay 25545	acetate ester; aromatic ether; C-glycosyl compound; naphthoisochromene; olefinic compound; phenols; tertiary amine	antimicrobial agent; antineoplastic agent; bacterial metabolite	low
reboxetine	aromatic ether		low
b 823-08	aromatic ether		low
cyclazosin	aromatic amide; aromatic ether; furans; monocarboxylic acid amide; quinazolines; quinoxaline derivative	adenosine A2A receptor antagonist	low
ivabradine	aromatic ether; benzazepine; carbobicyclic compound; tertiary amino compound	cardiotonic drug	low
febuxostat	1,3-thiazolemonocarboxylic acid; aromatic ether; nitrile	EC 1.17.3.2 (xanthine oxidase) inhibitor	low
marsupsin	1-benzofurans; aromatic ether; polyphenol	antilipemic drug; hypoglycemic agent; metabolite	low
6,6'-bieckol	aromatic ether; oxacycle; phlorotannin	anti-HIV-1 agent; metabolite; radical scavenger	low
xibenolol	aromatic ether		low
cicloprolol	aromatic ether		low
chs 828	aromatic ether		low
2-(4-methoxyphenoxy)propanoic acid	aromatic ether; carboxylic acid		low
moxifloxacin	aromatic ether; cyclopropanes; fluoroquinolone antibiotic; pyrrolidinopiperidine; quinolinemonocarboxylic acid; quinolone antibiotic; quinolone	antibacterial drug	low
2,2',4,4',5,5'-hexabrominated diphenyl ether	aromatic ether; organobromine compound		low
varespladib	aromatic ether; benzenes; dicarboxylic acid monoamide; indoles; monocarboxylic acid; primary carboxamide	anti-inflammatory drug; antidote; EC 3.1.1.4 (phospholipase A2) inhibitor	low
schizandrin b	aromatic ether; cyclic acetal; organic heterotetracyclic compound; oxacycle; tannin	anti-asthmatic agent; anti-inflammatory agent; antilipemic drug; antioxidant; apoptosis inhibitor; hepatoprotective agent; nephroprotective agent; neuroprotective agent; plant metabolite	low
s 23121	aromatic ether; dicarboximide; monochlorobenzenes; monofluorobenzenes; pyrroline; terminal acetylenic compound		low
acrovestone	acetophenones; aromatic ether; olefinic compound; polyphenol	antioxidant; EC 1.14.18.1 (tyrosinase) inhibitor; plant metabolite	low
corytuberine	aporphine alkaloid; aromatic ether; organic heterotetracyclic compound; polyphenol; tertiary amino compound	plant metabolite	low
actinodaphine	aporphine alkaloid; aromatic ether; organic heteropentacyclic compound; phenols; secondary amino compound	antibacterial agent; antifungal agent; antineoplastic agent; apoptosis inducer; plant metabolite; platelet aggregation inhibitor; topoisomerase inhibitor	low
isohomovanillic acid	aromatic ether; phenols; phenylacetic acids	metabolite	low
3,5-diiodothyropropionic acid	aromatic ether; monocarboxylic acid; organoiodine compound; phenols		low
7,8-dihydro-5,6-dehydrokawain	2-pyranones; aromatic ether		low
4-amino-2-methoxypyrimidine	aminopyrimidine; aromatic ether; methylcytosine	metabolite	low
aristolochic acid D	aristolochic acids; aromatic ether; C-nitro compound; cyclic acetal; monocarboxylic acid; organic heterotetracyclic compound	carcinogenic agent; metabolite; nephrotoxin; toxin	low
myricanone	aromatic ether; cyclic ketone; diarylheptanoid; methoxybenzenes; phenols	antineoplastic agent; plant metabolite	low
pannarin	aldehyde; aromatic ether; depsidones; organic heterotricyclic compound; organochlorine compound; phenols	antimicrobial agent; antineoplastic agent; apoptosis inducer; lichen metabolite	low
aristolochic acid c	aristolochic acids; aromatic ether; C-nitro compound; cyclic acetal; monocarboxylic acid; organic heterotetracyclic compound	carcinogenic agent; metabolite; mutagen; nephrotoxin; toxin	low
pluviatolide	aromatic ether; benzodioxoles; butan-4-olide; lignan; phenols	plant metabolite	low
erysodine	aromatic ether; diether; Erythrina alkaloid; organic heterotetracyclic compound; phenols	antiparasitic agent; nicotinic antagonist; phytogenic insecticide	low
erlotinib	aromatic ether; quinazolines; secondary amino compound; terminal acetylenic compound	antineoplastic agent; epidermal growth factor receptor antagonist; protein kinase inhibitor	low
rubrofusarin B	aromatic ether; benzochromenone; naphtho-gamma-pyrone; phenols; polyketide	Aspergillus metabolite	low
ly 293111	aromatic ether		low
enrasentan	aromatic ether; benzodioxoles; indanes; monocarboxylic acid; monomethoxybenzene; primary alcohol	antihypertensive agent; endothelin receptor antagonist	low
quizalofop	aromatic ether; monocarboxylic acid; organochlorine compound; quinoxaline derivative		low
cyhalofop-butyl	aromatic ether		low
cyperin	aromatic ether		low
aflatoxin b1	aflatoxin; aromatic ether; aromatic ketone	carcinogenic agent; human metabolite	low
etravirine	aminopyrimidine; aromatic ether; dinitrile; organobromine compound	antiviral agent; HIV-1 reverse transcriptase inhibitor	low
5-o-methyllicoricidin	aromatic ether; hydroxyisoflavans; methoxyisoflavan	antibacterial agent; plant metabolite	low
pronuciferine	aromatic ether; cyclic ketone; isoquinoline alkaloid; isoquinolines; organic heterotetracyclic compound	plant metabolite	low
dronedarone	1-benzofurans; aromatic ether; aromatic ketone; sulfonamide; tertiary amino compound	anti-arrhythmia drug; environmental contaminant; xenobiotic	low
famoxadone	aromatic ether; carbohydrazide; oxazolidinone		low
cimicoxib	aromatic ether; imidazoles; organochlorine compound; organofluorine compound; sulfonamide	cyclooxygenase 2 inhibitor; non-steroidal anti-inflammatory drug	low
sorafenib	(trifluoromethyl)benzenes; aromatic ether; monochlorobenzenes; phenylureas; pyridinecarboxamide	angiogenesis inhibitor; anticoronaviral agent; antineoplastic agent; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor; ferroptosis inducer; tyrosine kinase inhibitor	low
dabuzalgron	aromatic ether; imidazoles; monochlorobenzenes; sulfonamide	alpha-adrenergic agonist	low
fonsecin	aromatic ether; cyclic hemiketal; heptaketide; naphtho-gamma-pyrone; phenols	Aspergillus metabolite; marine metabolite	low
lasofoxifene	aromatic ether; N-alkylpyrrolidine; naphthols; tetralins	antineoplastic agent; bone density conservation agent; cardioprotective agent; estrogen receptor agonist; estrogen receptor antagonist	low
(+-)-Dihydromethysticin	2-pyranones; aromatic ether		low
2-[2-[2-(2-aminophenoxy)ethoxy]ethoxy]aniline	aromatic ether; substituted aniline		low
chondocurine (1beta)-(+-)-isomer	aromatic ether		low
1-methyl-4-prop-2-enoxy-2-pyrimidinone	aromatic ether; pyrimidone		low
noscapine	aromatic ether; benzylisoquinoline alkaloid; cyclic acetal; isobenzofuranone; organic heterobicyclic compound; organic heterotricyclic compound; tertiary amino compound	antineoplastic agent; antitussive; apoptosis inducer; plant metabolite	low
4-[4-(3-methyl-4-nitrophenoxy)butoxy]benzonitrile	aromatic ether; C-nitro compound		low
lariciresinol	aromatic ether; lignan; oxolanes; phenols; primary alcohol	antifungal agent; plant metabolite	low
tryptoquivaline	aromatic ether; indole alkaloid; organic heteropentacyclic compound	breast cancer resistance protein inhibitor; mycotoxin	low
2-methoxyestrone	17-oxo steroid; 3-hydroxy steroid; alicyclic ketone; aromatic ether; phenolic steroid; phenols	human metabolite; mouse metabolite	low
win 54954	aromatic ether		low
silychristin	1-benzofurans; aromatic ether; flavonolignan; polyphenol; secondary alpha-hydroxy ketone	lipoxygenase inhibitor; metabolite; prostaglandin antagonist; radical scavenger	low
cleomiscosin a	aromatic ether; delta-lactone; organic heterotricyclic compound; phenols; primary alcohol	anti-inflammatory agent; metabolite	low
bispyribac	aromatic ether; benzoic acids; monocarboxylic acid; pyrimidines	herbicide	low
petunidin-3-glucoside	anthocyanin cation; aromatic ether; beta-D-glucoside	antioxidant; metabolite	low
malvidin-3-glucoside	anthocyanin cation; aromatic ether; beta-D-glucoside	metabolite	low
dioncophylline c	aromatic ether; biaryl; isoquinoline alkaloid; isoquinolines; methoxynaphthalene; methylnaphthalenes; naphthols	antimalarial; antiplasmodial drug; metabolite	low
stigmatellin	aromatic ether; chromones; olefinic compound; phenols	bacterial metabolite; quinol oxidation site inhibitor	low
teniposide	aromatic ether; beta-D-glucoside; cyclic acetal; furonaphthodioxole; gamma-lactone; monosaccharide derivative; phenols; thiophenes	antineoplastic agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor	low
prinomastat	aromatic ether; hydroxamic acid; pyridines; sulfonamide; thiomorpholines	antineoplastic agent; EC 3.4.24.35 (gelatinase B) inhibitor; matrix metalloproteinase inhibitor	low
posaconazole	aromatic ether; conazole antifungal drug; N-arylpiperazine; organofluorine compound; oxolanes; triazole antifungal drug; triazoles	trypanocidal drug	low
gancaonin I	1-benzofurans; aromatic ether; resorcinols	antibacterial agent; plant metabolite	low
glycyrin	aromatic ether; coumarins; hydroxyisoflavans	antibacterial agent; metabolite; plant metabolite	low
glyasperin D	aromatic ether; hydroxyisoflavans; methoxyisoflavan	plant metabolite	low
licoricidin	aromatic ether; hydroxyisoflavans; methoxyisoflavan	antibacterial agent; plant metabolite	low
egonol	1-benzofurans; aromatic ether; benzodioxoles; primary alcohol	plant metabolite	low
N-ethylharmine	aromatic ether; beta-carbolines; semisynthetic derivative	anti-HIV agent	low
pf 1163a	aromatic ether; lactam; macrolide antibiotic; secondary alcohol	antifungal agent; Penicillium metabolite	low
pf 1163b	aromatic ether; lactam; macrolide antibiotic	antifungal agent; Penicillium metabolite	low
licocoumarone	1-benzofurans; aromatic ether; resorcinols	antibacterial agent; apoptosis inducer; EC 1.4.3.4 (monoamine oxidase) inhibitor; plant metabolite	low
4-(4-chloro-2-methylphenoxy)-n-hydroxybutanamide	aromatic ether		low
LSM-22807	aromatic ether		low
N-[2-(3-methylphenoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide	aromatic ether		low
piperlactam s	alkaloid; aromatic ether; gamma-lactam; organic heterotetracyclic compound; phenols	anti-inflammatory agent; antioxidant; plant metabolite	low
5,5-dioxo-1-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one	aromatic ether		low
antofine	alkaloid antibiotic; alkaloid; aromatic ether; organic heteropentacyclic compound	angiogenesis inhibitor; anti-inflammatory agent; antimicrobial agent; antineoplastic agent; antiviral agent; phytotoxin; plant metabolite	low
xanthohumol	aromatic ether; chalcones; polyphenol	anti-HIV-1 agent; antineoplastic agent; antiviral agent; apoptosis inducer; EC 2.3.1.20 (diacylglycerol O-acyltransferase) inhibitor; metabolite	low
2-phenoxy-N-(2-pyridinyl)butanamide	aromatic ether		low
6-amino-4-(2-ethoxyphenyl)-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile	aromatic ether; pyranopyrazole		low
N-[4-[4-[[1-oxo-2-(1-pyrrolidinyl)ethyl]amino]phenoxy]phenyl]-2-(1-pyrrolidinyl)acetamide	aromatic ether		low
2-(3,4-diethoxyphenyl)-5-(2-furanyl)-1,3,4-oxadiazole	aromatic ether		low
2-[[5-(phenoxymethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]thio]acetamide	aromatic ether		low
1-(8-methyl-2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethanol	aromatic ether		low
3-[2-(3-phenoxypropyl)-5-tetrazolyl]pyridine	aromatic ether		low
1-cyclohexyl-5-(2-phenoxyethylthio)tetrazole	aromatic ether		low
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]thio]acetamide	aromatic ether		low
6-amino-4-[3-ethoxy-4-[2-(4-morpholinyl)ethoxy]phenyl]-3-ethyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile	aromatic ether; pyranopyrazole		low
2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]thio]-1-thiophen-2-ylethanone	aromatic ether		low
(1-methyl-2-imidazolyl)-(4-phenylmethoxyphenyl)methanol	aromatic ether		low
5-(3-butoxyphenyl)-1,3,4-thiadiazol-2-amine	aromatic ether		low
3-(2-ethoxy-6-methyl-3-pyridinyl)-5-(2-pyridinyl)-1,2,4-oxadiazole	aromatic ether		low
6-(3,4,5-triethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole	aromatic ether; triazolothiadiazole		low
4-(1-benzotriazolyl)-5-(2-methoxyphenoxy)benzene-1,2-dicarbonitrile	aromatic ether		low
4-cyclohexyl-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione	aromatic ether		low
7-ethoxy-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one	aromatic ether		low
4-[4-(2-quinoxalinyl)phenoxy]benzene-1,2-dicarbonitrile	aromatic ether		low
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(phenoxymethyl)-4-triazolecarboxylic acid ethyl ester	aromatic ether		low
2-(4-ethylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide	aromatic ether		low
2-(4-chloro-3-methylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide	aromatic ether		low
5-[(4-ethylphenoxy)methyl]-N-(2-pyridinylmethyl)-2-furancarboxamide	aromatic ether		low
7-methoxy-3,5-dimethyl-2-thiazolo[4,5-d]pyrimidinethione	aromatic ether		low
N-[4-(4-ethylphenyl)-2-thiazolyl]carbamic acid phenyl ester	aromatic ether		low
2-(2-bromo-4-methylphenoxy)-N-(2-pyridinylmethyl)acetamide	aromatic ether		low
1-[[3-(4-chlorophenoxy)phenyl]methyl]-4-ethylpiperazine	aromatic ether		low
2-methoxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-6-nitrophenol	aromatic ether; C-nitro compound		low
4-[[4-(ethylamino)-6-(methylthio)-1,3,5-triazin-2-yl]oxy]benzoic acid ethyl ester	aromatic ether		low
5-ethyl-3-[[4-(2-methylpropoxy)phenyl]methylthio]-1H-1,2,4-triazole	aromatic ether		low
[4-[(2-fluorophenyl)methoxy]phenyl]-(1-pyrrolidinyl)methanethione	aromatic ether		low
5-[(2-chlorophenoxy)methyl]-3-pyridin-4-yl-1,2,4-oxadiazole	aromatic ether		low
4-(4-phenylmethoxyphenyl)thiadiazole	aromatic ether		low
N-methyl-2-[[4-methyl-5-[(4-nitrophenoxy)methyl]-1,2,4-triazol-3-yl]thio]acetamide	aromatic ether; C-nitro compound		low
2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]thio]-1-(4-morpholinyl)ethanone	aromatic ether		low
4-(3-pyridinyloxy)benzene-1,2-dicarbonitrile	aromatic ether		low
N-tert-butyl-2-(4-chloro-3-methylphenoxy)acetamide	aromatic ether		low
1-(2-furanylmethyl)-3-(4-phenoxyphenyl)thiourea	aromatic ether		low
1-(2-methylpropyl)-3-(4-phenoxyphenyl)thiourea	aromatic ether		low
1-cyclopentyl-3-(4-phenoxyphenyl)thiourea	aromatic ether		low
5-[(4-ethoxyphenoxy)methyl]-N-(3-pyridinyl)-2-furancarboxamide	aromatic ether		low
2-(2,3-dimethylphenoxy)-N-pyridin-4-ylacetamide	aromatic ether		low
5-[(2-chlorophenoxy)methyl]-N-(2-thiazolyl)-2-furancarboxamide	aromatic ether		low
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-furancarboxamide	aromatic ether		low
N-(4,5-dihydrothiazol-2-yl)-2-(2-methylphenoxy)acetamide	aromatic ether		low
5-(2-fluorophenoxy)-1-methyl-3-nitro-1,2,4-triazole	aromatic ether		low
1-methyl-5-(1-naphthalenyloxy)-4-nitroimidazole	aromatic ether		low
curcumin	aromatic ether; beta-diketone; diarylheptanoid; enone; polyphenol	anti-inflammatory agent; antifungal agent; antineoplastic agent; biological pigment; contraceptive drug; dye; EC 1.1.1.205 (IMP dehydrogenase) inhibitor; EC 1.1.1.21 (aldehyde reductase) inhibitor; EC 1.1.1.25 (shikimate dehydrogenase) inhibitor; EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor; EC 1.8.1.9 (thioredoxin reductase) inhibitor; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor; EC 3.5.1.98 (histone deacetylase) inhibitor; flavouring agent; food colouring; geroprotector; hepatoprotective agent; immunomodulator; iron chelator; ligand; lipoxygenase inhibitor; metabolite; neuroprotective agent; nutraceutical; radical scavenger	low
1-(3,4-dimethoxyphenyl)-3-(2-methoxy-5-nitrophenyl)urea	aromatic ether; C-nitro compound		low
1-cyclopentyl-3-(2-phenoxyphenyl)thiourea	aromatic ether		low
N-(1-ethyl-2-benzimidazolyl)-5-[(4-methyl-2-nitrophenoxy)methyl]-2-furancarboxamide	aromatic ether; C-nitro compound		low
2-chloro-12-(4-methoxyphenyl)sulfonylquinoxalino[2,3-b][1,4]benzoxazine	aromatic ether		low
1-(3-methoxy-5-nitrophenyl)-3-(4-methylphenyl)urea	aromatic ether; C-nitro compound		low
2-(2-bromo-4-chlorophenoxy)-N-cyclohexyl-N-methylacetamide	aromatic ether		low
2-furanyl-[4-(4-phenoxyphenyl)sulfonyl-1-piperazinyl]methanone	aromatic ether		low
4-(2-methoxyphenoxy)-N-(3-pyridinyl)benzenesulfonamide	aromatic ether		low
1-(3-chlorophenyl)-3-(2-phenoxyphenyl)thiourea	aromatic ether		low
N-[3-[2-(1-azepanyl)-4,5-dicyanophenoxy]phenyl]acetamide	aromatic ether		low
2,5-dimethoxy-N-(4-phenoxyphenyl)benzenesulfonamide	aromatic ether		low
4-[[4-(dimethylamino)-6-(4-morpholinyl)-1,3,5-triazin-2-yl]oxy]benzoic acid methyl ester	aromatic ether		low
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-4-isoxazolecarboxamide	aromatic ether		low
1-[4-[[4-(2-chloro-6-nitrophenoxy)phenyl]methoxy]phenyl]ethanone	aromatic ether		low
N-[4-[[2-(4-hydroxyphenyl)-1,3-dioxo-5-isoindolyl]oxy]phenyl]-2,2-dimethylpropanamide	aromatic ether		low
N-[[4-(4-chlorophenoxy)anilino]-sulfanylidenemethyl]benzamide	aromatic ether		low
2-(4-fluorophenoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)acetamide	aromatic ether		low
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-N-propan-2-ylbenzenesulfonamide	aromatic ether		low
4-(4-tert-butylphenoxy)-5-methoxy-2-phenylpyrimidine	aromatic ether		low
4-phenoxy-2-phenyl-5-pyrimidinecarboxylic acid ethyl ester	aromatic ether		low
Src Inhibitor-1	aromatic ether; polyether; quinazolines; secondary amino compound	EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor	low
N-[2,5-dioxo-6-(4-phenoxyphenyl)-3-pyrano[3,2-c]pyridinyl]benzamide	aromatic ether		low
2-(4-chlorophenoxy)-4-(dimethylamino)-3-pyridinecarbonitrile	aromatic ether		low
6-methyl-5-[2-(2-methylphenoxy)ethyl]-2-sulfanylidene-1H-pyrimidin-4-one	aromatic ether		low
4-(4-chlorophenoxy)-1-(4-morpholinyl)-1-butanone	aromatic ether		low
N4-ethyl-6-[2-(4-methylphenoxy)ethylthio]-N2-propan-2-yl-1,3,5-triazine-2,4-diamine	aromatic ether		low
4-(phenylmethyl)-3-[2-(4-propoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione	aromatic ether		low
1-[[1-oxo-3-(4-propan-2-yloxyphenyl)propyl]amino]-3-(phenylmethyl)thiourea	aromatic ether		low
N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide	aromatic ether		low
N-bis(2-fluorophenoxy)phosphoryl-3,4-dimethylaniline	aromatic ether		low
2-[[4-(2-ethoxyanilino)-6-(4-ethoxyanilino)-2-pyrimidinyl]methylidene]propanedinitrile	aromatic ether		low
5-methyl-3-[(4-pentoxyphenyl)methylthio]-1H-1,2,4-triazole	aromatic ether		low
4,5-dichloro-1-[2-(4-chlorophenoxy)ethyl]imidazole	aromatic ether		low
1-butyl-3-(4-phenoxyphenyl)thiourea	aromatic ether		low
N-(3-cyano-2-thiophenyl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]acetamide	aromatic ether		low
2-(2-bromophenyl)-5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazole	aromatic ether		low
5-(4-ethoxyphenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3,4-oxadiazol-2-amine	aromatic ether		low
4-(4-chloro-2-methylphenoxy)-1-(4-morpholinyl)-1-butanone	aromatic ether		low
N9-(4-butoxyphenyl)-6,8,10-triazaspiro[4.5]deca-6,9-diene-7,9-diamine	aromatic ether		low
2-[2-(4-chlorophenoxy)ethylthio]pyrimidine	aromatic ether		low
5-(3-phenoxypropyl)-3-(3-pyridinyl)-1,2,4-oxadiazole	aromatic ether		low
N-[(3-ethoxy-2-prop-2-enoxyphenyl)methyl]-2-thiazolamine	aromatic ether		low
2-(2-bromophenoxy)-N-(2-pyridinylmethyl)acetamide	aromatic ether		low
4-[2-[(4-chlorophenyl)thio]ethoxy]-3-ethoxybenzaldehyde	aromatic ether		low
1-(3-fluorophenyl)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid diethyl ester	aromatic ether; C-nitro compound		low
5-(2-ethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione	aromatic ether		low
N-tert-butyl-4-(2-fluorophenoxy)-1-butanamine	aromatic ether		low
N-butyl-4-phenoxy-1-butanamine	aromatic ether		low
N-[3-[[diethylamino(sulfanylidene)methyl]thio]-1-oxopropyl]carbamic acid (4-methylphenyl) ester	aromatic ether		low
1,3-dimethyl-5-[[2-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione	aromatic ether; C-nitro compound		low
4-[2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl]morpholine	aromatic ether		low
2-[2-(3-ethylphenoxy)ethyl]propanedioic acid diethyl ester	aromatic ether		low
2,3-dihydro-1,4-dioxin-5-carboxylic acid [2-[4-[4-(2-methylbutan-2-yl)phenoxy]anilino]-2-oxoethyl] ester	aromatic ether		low
1-[3-(2-bromo-4-chlorophenoxy)propyl]-4-methylpiperidine	aromatic ether		low
N4-(2-methoxyphenyl)benzene-1,4-diamine	aromatic ether; substituted aniline		low
4-(1H-benzimidazol-2-ylthio)butanoic acid [2-oxo-2-(4-phenoxyanilino)ethyl] ester	aromatic ether		low
2-phenoxybenzoic acid [2-(2-furanylmethylamino)-2-oxoethyl] ester	aromatic ether		low
1-[2,5-dimethyl-1-(phenylmethyl)-3-pyrrolyl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone	aromatic ether		low
N-[6-amino-1-(2-methylpropyl)-2,4-dioxo-5-pyrimidinyl]-2-(2-methylphenoxy)-N-(2-methylpropyl)acetamide	aromatic ether		low
4-[[6-[(2-methyl-5-thieno[2,3-e][1,3]benzothiazolyl)oxy]-3-pyridinyl]sulfonyl]morpholine	aromatic ether		low
5-(3-fluorophenoxy)-8-nitroisoquinoline	aromatic ether		low
1-[4-(2-prop-2-enylphenoxy)butyl]pyrrolidine	aromatic ether		low
2-(2,4-dibromophenoxy)-N-[oxo-(propan-2-ylamino)methyl]acetamide	aromatic ether		low
4-phenoxyphenyl 4-hydroxypiperidine-1-carboxylate	aromatic ether		low
N'-benzoyl-5-(3,5-dichlorophenoxy)-2-furancarbohydrazide	aromatic ether		low
1-[2-[(4-chlorophenoxy)methyl]-4-thiazolyl]ethanone	aromatic ether		low
5-(benzyloxy)-2-(hydroxymethyl)-1,4-dihydropyridin-4-one	aromatic ether		low
2-(4-aminophenoxy)isophthalonitrile	aromatic ether		low
N5-(2-chloro-6-phenoxybenzyl)-1H-1,2,4-triazole-3,5-diamine	aromatic ether		low
N-[(2-chloro-6-phenoxyphenyl)methyl]benzenesulfonamide	aromatic ether		low
N-[5-(tert-butyl)-3-isoxazolyl]-N'-[2-(trifluoromethoxy)phenyl]urea	aromatic ether		low
6-(4-methoxyphenoxy)-2-imidazo[1,2-b]pyridazinecarboxylic acid ethyl ester	aromatic ether		low
2-fluoro-N-[2,2,2-trichloro-1-[[(4-methoxy-2-nitroanilino)-sulfanylidenemethyl]amino]ethyl]acetamide	aromatic ether; C-nitro compound		low
2-amino-4-(4,5-dimethoxy-2-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-1-benzopyran-3-carbonitrile	aromatic ether; C-nitro compound		low
2,4-dichloro-N-[2,2,2-trichloro-1-[[(4-methoxy-2-nitroanilino)-sulfanylidenemethyl]amino]ethyl]benzamide	aromatic ether; C-nitro compound		low
1-anilino-3-[4-(3-anilino-2-hydroxypropoxy)phenoxy]-2-propanol	aromatic ether		low
1-[4-(3-ethoxyphenoxy)butyl]imidazole	aromatic ether		low
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-oxolanecarboxamide	aromatic ether		low
1-[[2-(2,4-difluorophenoxy)-1-oxopropyl]amino]-3-(2-oxolanylmethyl)thiourea	aromatic ether		low
N-[[(5-bromo-6-methyl-2-pyridinyl)amino]-sulfanylidenemethyl]-2-(2-chlorophenoxy)acetamide	aromatic ether		low
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(4-methoxy-2-nitrophenyl)acetamide	aromatic ether; C-nitro compound		low
4-oxido-3-(4-phenoxyphenyl)-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide	aromatic ether		low
1-(2-fluorophenyl)-3-(4-methoxy-2-nitrophenyl)urea	aromatic ether; C-nitro compound		low
2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]-N-[(2-furanylmethylamino)-oxomethyl]acetamide	aromatic ether		low
cyclopropanecarboxylic acid [2-oxo-2-(4-phenoxyanilino)ethyl] ester	aromatic ether		low
toremifene	aromatic ether; organochlorine compound; tertiary amine	antineoplastic agent; bone density conservation agent; estrogen antagonist; estrogen receptor modulator	low
dieckol	aromatic ether; oxacycle; phlorotannin	anticoagulant; EC 3.2.1.20 (alpha-glucosidase) inhibitor; hepatoprotective agent; metabolite; radical scavenger	low
2-[(2-ethoxyphenoxy)-phenylmethyl]morpholine	aromatic ether		low
naproxol	aromatic ether	antipyretic; non-narcotic analgesic; non-steroidal anti-inflammatory drug	low
tamoxifen n-oxide	aromatic ether; tertiary amine oxide	anti-estrogen; metabolite	low
diafenthiuron	aromatic ether; thiourea acaricide; thiourea insecticide	oxidative phosphorylation inhibitor; proinsecticide	low
ospemifene	aromatic ether; organochlorine compound; primary alcohol	anti-inflammatory agent; antineoplastic agent; estrogen receptor modulator	low
tandutinib	aromatic ether; N-arylpiperazine; N-carbamoylpiperazine; phenylureas; piperidines; quinazolines; tertiary amino compound	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
zd 6474	aromatic ether; organobromine compound; organofluorine compound; piperidines; quinazolines; secondary amine	antineoplastic agent; tyrosine kinase inhibitor	low
adefovir	aromatic ether; aromatic ketone; biaryl; cyclic ketone; naphtho-gamma-pyrone; organooxygen heterocyclic antibiotic; polyphenol	antimalarial; Aspergillus metabolite; marine metabolite	low
3-chloro-N-[2,2,2-trichloro-1-[[(4-methoxy-2-nitroanilino)-sulfanylidenemethyl]amino]ethyl]benzamide	aromatic ether; C-nitro compound		low
N-(2-hydroxyethyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide	aromatic ether		low
N'-[2-[(4-amino-5-cyano-2-pyrimidinyl)thio]-1-oxoethyl]-2-(4-methylphenoxy)acetohydrazide	aromatic ether		low
N-[(2-methyl-4-thiazolyl)methyl]-4-phenoxybenzenesulfonamide	aromatic ether		low
6-amino-4-(2-ethoxy-4-hydroxyphenyl)-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile	aromatic ether; pyranopyrazole		low
1-[(2-ethoxyphenyl)methyl]-3-thiophen-2-ylurea	aromatic ether		low
quinoxyfen	aromatic ether; monofluorobenzenes; organochlorine compound; quinolines	antifungal agrochemical	low
nafadotride	aromatic ether; naphthalenecarboxamide; nitrile; pyrrolidines; tertiary amino compound	dopaminergic antagonist	low
1-(1-naphthalenyl)-3-[[2-(2-nitrophenoxy)-1-oxoethyl]amino]urea	aromatic ether; C-nitro compound		low
2-methyl-1,3-bis(phenylmethoxy)benzene	aromatic ether		low
1-(4,6-dimethoxypyrimidin-2-yl)-3-(2-ethoxyphenoxysulfonyl)urea	aromatic ether		low
3-[(4-ethylphenoxy)methyl]-4-(6-methylheptan-2-yl)-1H-1,2,4-triazole-5-thione	aromatic ether		low
2-chloro-N-(2-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide	aromatic ether		low
5-(benzenesulfonyl)-4-(2,6-dimethylphenoxy)-2-phenylpyrimidine	aromatic ether		low
4-(2-methylphenoxy)-6-phenylfuro[2,3-d]pyrimidine	aromatic ether		low
1-[4-(2-chlorophenoxy)butyl]imidazole	aromatic ether; imidazoles; monochlorobenzenes		low
N-(2-chlorophenyl)-4-[[(2-methoxy-4-nitroanilino)-sulfanylidenemethyl]hydrazo]-4-oxobutanamide	aromatic ether; C-nitro compound		low
N-(2-methoxy-4-nitrophenyl)-2-[(1-methyl-2-imidazolyl)thio]acetamide	aromatic ether; C-nitro compound		low
N-[4-(phenoxymethyl)-2-thiazolyl]-1-adamantanecarboxamide	aromatic ether		low
hydroxypioglitazone	aromatic ether; pyridines; thiazolidinediones	human xenobiotic metabolite	low
sc 560	aromatic ether; monochlorobenzenes; organofluorine compound; pyrazoles	angiogenesis modulating agent; antineoplastic agent; apoptosis inducer; cyclooxygenase 1 inhibitor; non-steroidal anti-inflammatory drug	low
sc-19220	aromatic ether		low
5-methyl-4-(3-phenoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-6-carboxylic acid ethyl ester	aromatic ether		low
8-[4-(4-fluorophenoxy)-3-nitrophenyl]-7-(2-hydroxyethyl)-3-(phenylmethyl)purine-2,6-dione	aromatic ether		low
2-phenoxybenzoic acid [2-oxo-2-(propan-2-ylamino)ethyl] ester	aromatic ether		low
2-(4-bromophenoxy)-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)thio]-1-oxoethyl]acetohydrazide	aromatic ether		low
2-(2-methoxyanilino)-2-(2-phenylmethoxyphenyl)acetonitrile	aromatic ether; substituted aniline		low
N-(4-phenoxyphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide	aromatic ether		low
5-(3,4-dimethoxyphenyl)-3-(2-furanylmethyl)-4-imino-5H-[1]benzopyrano[2,3-d]pyrimidin-8-ol	aromatic ether		low
3,3-dimethyl-1,5-dinitro-6-phenoxy-3-azoniabicyclo[3.3.1]non-6-ene	aromatic ether		low
fraxin	aromatic ether; beta-D-glucoside; hydroxycoumarin	anti-inflammatory agent; hepatoprotective agent; plant metabolite	low
fraxetin	aromatic ether; hydroxycoumarin	anti-inflammatory agent; antibacterial agent; antimicrobial agent; antioxidant; apoptosis inducer; apoptosis inhibitor; Arabidopsis thaliana metabolite; hepatoprotective agent; hypoglycemic agent	low
5,6-dehydrokawain	2-pyranones; aromatic ether		low
jtk-303	aromatic ether; monochlorobenzenes; organofluorine compound; quinolinemonocarboxylic acid; quinolone	HIV-1 integrase inhibitor	low
coniferin	aromatic ether; cinnamyl alcohol beta-D-glucoside; monosaccharide derivative	plant metabolite	low
daphnoretin	aromatic ether; hydroxycoumarin	antineoplastic agent; antiviral agent; metabolite	low
kavain	2-pyranones; aromatic ether		low
methysticin	2-pyranones; aromatic ether		low
yangonin	2-pyranones; aromatic ether		low
hinokiflavone	aromatic ether; biflavonoid; hydroxyflavone	antineoplastic agent; metabolite; neuroprotective agent	low
gentiacaulein	aromatic ether; polyphenol; xanthones	plant metabolite	low
gentisin	aromatic ether; polyphenol; xanthones	plant metabolite	low
isogentisin	aromatic ether; polyphenol; xanthones	EC 1.4.3.4 (monoamine oxidase) inhibitor; plant metabolite	low
mangostin	aromatic ether; phenols; xanthones	antimicrobial agent; antineoplastic agent; antioxidant; plant metabolite	low
1,8-dihydroxy-3,7-dimethoxyxanthone	aromatic ether; polyphenol; xanthones	plant metabolite	low
swerchirin	aromatic ether; phenols; xanthones	hypoglycemic agent; metabolite	low
1,2,8-trihydroxy-6-methoxyxanthone	aromatic ether; polyphenol; xanthones	antioxidant; plant metabolite	low
wedelolactone	aromatic ether; coumestans; delta-lactone; polyphenol	antineoplastic agent; apoptosis inducer; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; hepatoprotective agent; metabolite	low
cyhalothrin	aromatic ether; cyclopropanecarboxylate ester; nitrile; organochlorine compound; organofluorine compound	agrochemical; pyrethroid ester acaricide; pyrethroid ester insecticide	low
sofalcone	aromatic ether; chalcones; monocarboxylic acid	anti-ulcer drug; antibacterial agent; gastrointestinal drug; plant metabolite	low
neticonazole	aromatic ether; benzenes; conazole antifungal drug; enamine; imidazole antifungal drug; imidazoles; methyl sulfide	antifungal drug; EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor	low
pibutidine	aromatic ether; cyclobutenones; olefinic compound; piperidines; primary amino compound; pyridines; secondary amino compound	anti-ulcer drug; H2-receptor antagonist	low
8-(2-chlorophenyl)-3-(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile	aromatic ether		low
ro 41-5253	aromatic ether; benzoic acids; sulfone; thiochromane	apoptosis inducer; retinoic acid receptor alpha antagonist	low
glycycoumarin	aromatic ether; coumarins; resorcinols	antispasmodic drug; plant metabolite	low
isoginkgetin	aromatic ether; biflavonoid	antineoplastic agent; EC 3.4.24.35 (gelatinase B) inhibitor; plant metabolite	low
neoglycyrol	aromatic ether; coumestans; delta-lactone; polyphenol	antineoplastic agent; plant metabolite	low
rhamnazin	aromatic ether; dimethoxyflavone; phenols; trihydroxyflavone	antineoplastic agent; plant metabolite	low
bosutinib	aminoquinoline; aromatic ether; dichlorobenzene; N-methylpiperazine; nitrile; tertiary amino compound	antineoplastic agent; tyrosine kinase inhibitor	low
bw b70c	aromatic ether; hydroxamic acid; organofluorine compound; ureas	EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor	low
lichexanthone	aromatic ether; phenols; xanthones	plant metabolite	low
alternariol monomethyl ether	aromatic ether; benzochromenone	antifungal agent; fungal metabolite; mycotoxin	low
decussatin	aromatic ether; phenols; xanthones	plant metabolite	low
bedaquiline	aromatic ether; naphthalenes; organobromine compound; quinolines; tertiary alcohol; tertiary amino compound	antitubercular agent; ATP synthase inhibitor	low
dimethomorph	aromatic ether; enamide; monochlorobenzenes; morpholine fungicide; tertiary carboxamide		low
benanomicin b	aromatic ether; disaccharide derivative; L-alanine derivative; polyketide; polyphenol; pradimicin; secondary alcohol		low
pradimicin b	aromatic ether; L-alanine derivative; monosaccharide derivative; polyketide; polyphenol; pradimicin; secondary alcohol		low
1,7-dihydroxy-4-methoxyxanthone	aromatic ether; phenols; xanthones	metabolite; plant metabolite	low
pradimicin a	aromatic ether; carboxylic acid; disaccharide derivative; L-alanine derivative; p-quinones; polyphenol; pradimicin; secondary alcohol		low
clodinafop	aromatic ether; monocarboxylic acid; organochlorine compound; organofluorine compound; pyridines	EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor; phenoxy herbicide	low
ici 118551	aromatic ether; indanes; secondary alcohol; secondary amino compound	beta-adrenergic antagonist	low
ochnaflavone	aromatic ether; biflavonoid; hydroxyflavone	anti-inflammatory agent; antiatherogenic agent; antibacterial agent; EC 3.1.1.4 (phospholipase A2) inhibitor; leukotriene antagonist; plant metabolite	low
3-(4-fluorophenoxy)-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene 1-oxide	aromatic ether		low
flavasperone	aromatic ether; naphtho-gamma-pyrone; phenols	acyl-CoA:cholesterol acyltransferase 2 inhibitor; antiviral agent; Aspergillus metabolite; marine metabolite	low
4-hydroxycordoin	aromatic ether; chalcones; polyphenol	anti-inflammatory agent; antibacterial agent; plant metabolite	low
n-feruloylserotonin	aromatic ether; cinnamamides; hydroxyindoles; phenols; secondary carboxamide	plant metabolite	low
tyrphostin ag825	aromatic ether; benzothiazoles; enamide; nitrile; organic sulfide; phenols; primary carboxamide	epidermal growth factor receptor antagonist	low
kresoxim-methyl	aromatic ether; methoxyiminoacetate strobilurin antifungal agent; methyl ester; oxime O-ether	antifungal agrochemical; environmental contaminant; mitochondrial cytochrome-bc1 complex inhibitor; xenobiotic	low
5-methoxy-3,6-diphenyl-1,2,4-triazine	aromatic ether		low
pyrachlostrobin	aromatic ether; carbamate ester; carbanilate fungicide; methoxycarbanilate strobilurin antifungal agent; monochlorobenzenes; pyrazoles	antifungal agrochemical; environmental contaminant; mitochondrial cytochrome-bc1 complex inhibitor; xenobiotic	low
piericidin a	aromatic ether; methylpyridines; monohydroxypyridine; secondary allylic alcohol	antimicrobial agent; bacterial metabolite; EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor; mitochondrial respiratory-chain inhibitor	low
metrafenone	aromatic ether; aryl phenyl ketone fungicide; benzophenones; organobromine compound	antifungal agrochemical	low
2-(4-fluoro-3-(trifluoromethyl)phenoxy)-n-(phenylmethyl)butanamide	(trifluoromethyl)benzenes; aromatic ether; monocarboxylic acid amide; monofluorobenzenes		low
b 43	aromatic amine; aromatic ether; cyclopentanes; primary amino compound; pyrrolopyrimidine	EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor; geroprotector	low
5-(4-phenylbutoxy)psoralen	aromatic ether; benzenes; psoralens	geroprotector; immunosuppressive agent; potassium channel blocker	low
5-ia-85380	aromatic ether		low
yunaconitine	acetate ester; aromatic ether; benzoate ester; bridged compound; diterpene alkaloid; organic heteropolycyclic compound; polyether; secondary alcohol; tertiary alcohol; tertiary amino compound	antifeedant; human urinary metabolite; phytotoxin; plant metabolite; xenobiotic	low
ru 58668	17beta-hydroxy steroid; 3-hydroxy steroid; aromatic ether; organofluorine compound; sulfone	anti-estrogen; antineoplastic agent; estrogen receptor antagonist	low
altenusin	aromatic ether; carboxybiphenyl; catechols; hydroxybiphenyls; polyphenol	antifungal agent; fungal metabolite	low
gw 501516	1,3-thiazoles; aromatic ether; aryl sulfide; monocarboxylic acid; organofluorine compound	carcinogenic agent; PPARbeta/delta agonist	low
bay 58-2667	aromatic ether; benzoic acids; dicarboxylic acid; tertiary amino compound	antihypertensive agent; soluble guanylate cyclase activator; vasodilator agent	low
camostat	aromatic ether; phenols		low
lenvatinib	aromatic amide; aromatic ether; cyclopropanes; monocarboxylic acid amide; monochlorobenzenes; phenylureas; quinolines	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; fibroblast growth factor receptor antagonist; orphan drug; vascular endothelial growth factor receptor antagonist	low
nsc 716970	aromatic amine; aromatic ether; indolecarboxamide; organochlorine compound	antineoplastic agent	low
lobeglitazone	aromatic ether		low
noviflumuron	aromatic ether; benzoylurea insecticide; dichlorobenzene; organofluorine compound		low
etomoxir	aromatic ether		low
fr 148083	aromatic ether; macrolide; phenols; secondary alcohol; secondary alpha-hydroxy ketone	antibacterial agent; antineoplastic agent; metabolite; NF-kappaB inhibitor	low
9-methoxycanthin-6-one	aromatic ether; indole alkaloid; organic heterotetracyclic compound	antineoplastic agent; antiplasmodial drug; metabolite	low
sb 3ct compound	aromatic ether		low
varespladib methyl	aromatic ether; benzenes; indoles; methyl ester; primary carboxamide	anti-inflammatory drug; antidote; EC 3.1.1.4 (phospholipase A2) inhibitor; prodrug	low
dapagliflozin	aromatic ether; C-glycosyl compound; monochlorobenzenes	hypoglycemic agent; sodium-glucose transport protein subtype 2 inhibitor	low
naveglitazar	aromatic ether		low
tivozanib	aromatic ether		low
ustiloxin b	aromatic ether; heterodetic cyclic peptide; macrocycle; phenols; secondary alcohol; secondary carboxamide; sulfoxide	Aspergillus metabolite; microtubule-destabilising agent; mycotoxin	low
hypothemycin	aromatic ether; diol; enone; epoxide; macrolide; phenols; polyketide; secondary alpha-hydroxy ketone	antifungal agent; antineoplastic agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor; fungal metabolite	low
tryprostatin a	aromatic ether; dipeptide; indole alkaloid; indoles; pyrrolopyrazine	breast cancer resistance protein inhibitor	low
cediranib	aromatic ether		low
3-iodothyronamine	aromatic ether		low
n,n-dipropyl-2-(4-methoxy-3-(2-phenylethoxy)phenyl)ethylamine monohydrochloride	aromatic ether; hydrochloride; methoxybenzenes; tertiary amino compound	antipsychotic agent; receptor modulator	low
rubraxanthone	aromatic ether; polyphenol; xanthones	antibacterial agent; antineoplastic agent; metabolite	low
7,8-Dihydroyangonin	2-pyranones; aromatic ether		low
sch 51344	aromatic amine; aromatic ether; primary alcohol; pyrazoloquinoline; secondary amino compound	antineoplastic agent	low
ancistroealaine a	aromatic ether; biaryl; isoquinoline alkaloid; isoquinolines; methoxynaphthalene; methylnaphthalenes	antileishmanial agent; antiplasmodial drug; metabolite; trypanocidal drug	low
pimavanserin	aromatic ether; monofluorobenzenes; piperidines; tertiary amino compound; ureas	5-hydroxytryptamine 2A receptor inverse agonist; antipsychotic agent; serotonergic antagonist	low
tolfenpyrad	aromatic amide; aromatic ether; organochlorine compound; pyrazole insecticide	agrochemical; antifungal agent; EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor; mitochondrial NADH:ubiquinone reductase inhibitor	low
SIS3 free base	aromatic ether; enamide; isoquinolines; monocarboxylic acid amide; pyrrolopyridine; tertiary carboxamide	Smad3 inhibitor	low
apixaban	aromatic ether; lactam; piperidones; pyrazolopyridine	anticoagulant; EC 3.4.21.6 (coagulation factor Xa) inhibitor	low
bibw 2992	aromatic ether; enamide; furans; monochlorobenzenes; organofluorine compound; quinazolines; secondary carboxamide; tertiary amino compound	antineoplastic agent; tyrosine kinase inhibitor	low
dihydrokavain	2-pyranones; aromatic ether		low
troglitazone sulfate	aromatic ether; thiazolidinone		low
arisugacin	aromatic ether; delta-lactone; enone; organic heterotetracyclic compound; tertiary alcohol	antimicrobial agent; EC 3.1.1.7 (acetylcholinesterase) inhibitor; metabolite; Penicillium metabolite	low
saracatinib	aromatic ether; benzodioxoles; diether; N-methylpiperazine; organochlorine compound; oxanes; quinazolines; secondary amino compound	anticoronaviral agent; antineoplastic agent; apoptosis inducer; autophagy inducer; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor; radiosensitizing agent	low
fonsecinone a	aromatic ether; aromatic ketone; biaryl; cyclic ketone; naphtho-gamma-pyrone; polyphenol	antibacterial agent; Aspergillus metabolite	low
crenolanib	aminopiperidine; aromatic ether; benzimidazoles; oxetanes; quinolines; tertiary amino compound	angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
aiphanol	aromatic ether; benzodioxine; lignan; stilbenoid	EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor	low
msdc-0160	aromatic ether		low
dihydroxanthohumol	aromatic ether; dihydrochalcones; polyphenol	EC 1.14.13.39 (nitric oxide synthase) inhibitor; metabolite	low
PB28	aromatic ether; piperazines; tetralins	anticoronaviral agent; antineoplastic agent; apoptosis inducer; sigma-2 receptor agonist	low
7-phloroeckol	aromatic ether; phlorotannin	antioxidant; EC 3.1.1.3 (triacylglycerol lipase) inhibitor; metabolite	low
3,5-dimethoxy-4-hydroxybenzyl alcohol-4-O-beta-D-glucopyranoside	aromatic ether; benzyl alcohols; beta-D-glucoside; monosaccharide derivative; primary alcohol	antineoplastic agent; metabolite	low
PDGF receptor tyrosine kinase inhibitor III	aromatic ether; N-arylpiperazine; N-carbamoylpiperazine; phenylureas; quinazolines; tertiary amino compound	EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
fluoxastrobin	aromatic ether; dioxazine; monochlorobenzenes; organofluorine compound; oxime O-ether; pyrimidines; strobilurin antifungal agent	antifungal agrochemical; mitochondrial cytochrome-bc1 complex inhibitor	low
regorafenib	(trifluoromethyl)benzenes; aromatic ether; monochlorobenzenes; monofluorobenzenes; phenylureas; pyridinecarboxamide	antineoplastic agent; hepatotoxic agent; tyrosine kinase inhibitor	low
erastin	aromatic ether; diether; monochlorobenzenes; N-acylpiperazine; N-alkylpiperazine; quinazolines; tertiary carboxamide	antineoplastic agent; ferroptosis inducer; voltage-dependent anion channel inhibitor	low
brivanib	aromatic ether; diether; fluoroindole; pyrrolotriazine; secondary alcohol	angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; drug metabolite; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; fibroblast growth factor receptor antagonist	low
fg-4592	aromatic ether; isoquinolines; N-acylglycine	EC 1.14.11.2 (procollagen-proline dioxygenase) inhibitor; EC 1.14.11.29 (hypoxia-inducible factor-proline dioxygenase) inhibitor	low
picoxystrobin	aromatic ether; enoate ester; enol ether; methoxyacrylate strobilurin antifungal agent; organofluorine compound; pyridines	antifungal agrochemical; mitochondrial cytochrome-bc1 complex inhibitor	low
cenicriviroc	aromatic ether; benzazocine; diether; imidazoles; secondary carboxamide; sulfoxide	anti-HIV agent; anti-inflammatory agent; antirheumatic drug; chemokine receptor 2 antagonist; chemokine receptor 5 antagonist	low
mandipropamid	aromatic ether; monocarboxylic acid amide; monochlorobenzenes; terminal acetylenic compound		low
glyceryl ferulate	1-monoglyceride; aromatic ether; enoate ester; phenols	antioxidant; plant metabolite; ultraviolet filter	low
ki 8751	aromatic ether		low
ceratamine a	alkaloid; aromatic ether; cyclic ketone; organic heterobicyclic compound; organobromine compound; secondary amino compound; tertiary amine	antimitotic; metabolite	low
azd 8931	aromatic ether; monochlorobenzenes; monofluorobenzenes; piperidines; quinazolines; secondary amino compound; tertiary amino compound	EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; epidermal growth factor receptor antagonist	low
bay94 9172	(18)F radiopharmaceutical; aromatic ether; polyether; secondary amino compound; stilbenoid; substituted aniline	radioactive imaging agent	low
olodaterol	aromatic ether; benzoxazine; phenols; secondary alcohol; secondary amino compound	beta-adrenergic agonist; bronchodilator agent	low
dorsomorphin	aromatic ether; piperidines; pyrazolopyrimidine; pyridines	bone morphogenetic protein receptor antagonist; EC 2.7.11.31 {[hydroxymethylglutaryl-CoA reductase (NADPH)] kinase} inhibitor	low
cj-042794	aromatic ether		low
hu 308	aromatic ether; bridged compound; carbobicyclic compound; primary allylic alcohol; synthetic cannabinoid	anti-inflammatory agent; antihypertensive agent; apoptosis inhibitor; bone density conservation agent; CB2 receptor agonist	low
apremilast	aromatic ether; N-acetylarylamine; phthalimides; sulfone	non-steroidal anti-inflammatory drug; phosphodiesterase IV inhibitor	low
PF-00835231	aromatic ether; indolecarboxamide; L-leucine derivative; primary alcohol; pyrrolidin-2-ones; secondary carboxamide	anticoronaviral agent; drug metabolite; EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor	low
chir-265	aromatic ether		low
aminocandin	aromatic ether; echinocandin; homodetic cyclic peptide	antiinfective agent	low
zk 756326	aromatic ether		low
empagliflozin	aromatic ether; C-glycosyl compound; monochlorobenzenes; tetrahydrofuryl ether	hypoglycemic agent; sodium-glucose transport protein subtype 2 inhibitor	low
4-[5-(4-ethoxyphenyl)-3-isoxazolyl]-N-[(4-methylphenyl)methyl]butanamide	aromatic ether		low
bgt226	aromatic ether; imidazoquinoline; N-arylpiperazine; organofluorine compound; pyridines	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; mTOR inhibitor	low
n-desmethylrosiglitazone	aromatic ether		low
4-(5-methyl-3-nitro-1-pyrazolyl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]butanamide	aromatic ether		low
verruculogen	aromatic ether; diol; indole alkaloid; organic heterohexacyclic compound; organic peroxide	Aspergillus metabolite; GABA modulator; mycotoxin; Penicillium metabolite; potassium channel blocker	low
1-O-feruloyl-beta-D-glucose	aromatic ether; beta-D-glucoside; cinnamate ester; phenols	antioxidant; plant metabolite	low
2,2',4,5'-tetrabromodiphenyl ether	aromatic ether; organobromine compound		low
hexabromodiphenyl ether 154	aromatic ether; organobromine compound		low
bde 183	aromatic ether; organobromine compound		low
l-798106	aromatic ether; bromobenzenes; N-sulfonylcarboxamide	prostaglandin receptor antagonist	low
aflatoxin m1	aflatoxin; aromatic ether; aromatic ketone; tertiary alcohol	Aspergillus metabolite; human xenobiotic metabolite; mammalian metabolite	low
macitentan	aromatic ether; organobromine compound; pyrimidines; ring assembly; sulfamides	antihypertensive agent; endothelin receptor antagonist; orphan drug	low
CDN1163	aromatic ether; quinolines; secondary carboxamide	SERCA activator	low
e 7050	aromatic ether		low
N-[(5-chloro-2-thiophenyl)methyl]-5-[(2,6-difluorophenoxy)methyl]-3-isoxazolecarboxamide	aromatic ether		low
dafadine C	aromatic amide; aromatic ether; difluorobenzene; isoxazoles; N-acylpiperidine; pyridines	P450 inhibitor	low
dafadine B	aromatic amide; aromatic ether; isoxazoles; monochlorobenzenes; monofluorobenzenes; N-acylpiperidine; pyridines	P450 inhibitor	low
3-[5-(5-methyl-2-thiophenyl)-1,3,4-oxadiazol-2-yl]-N-[2-(3-pyridinyloxy)propyl]propanamide	aromatic ether		low
violaceol II	aromatic ether; catechols; resorcinols	mycotoxin	low
pamapimod	aromatic amine; aromatic ether; difluorobenzene; diol; primary alcohol; pyridopyrimidine; secondary amino compound	antirheumatic drug; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor	low
gsk690693	1,2,5-oxadiazole; acetylenic compound; aromatic amine; aromatic ether; imidazopyridine; piperidines; primary amino compound; tertiary alcohol	antineoplastic agent; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor	low
cnf 2024	2-aminopurines; aromatic ether; organochlorine compound; pyridines	antineoplastic agent; Hsp90 inhibitor	low
uk 453,061	aromatic ether		low
8-{1-[4-(dimethylamino)phenyl]-3-(pyrrolidin-1-yl)propyl}-5,7-dimethoxy-4-pentyl-2H-chromen-2-one	aromatic ether; coumarins; pyrrolidines; tertiary amino compound		low
zm323881	aromatic ether; benzyl ether; fluorophenol; halophenol; monofluorobenzenes; organic cation; quinazolines; secondary amino compound; substituted aniline	vascular endothelial growth factor receptor antagonist	low
compound w	aromatic ether		low
2-[[4-[2-[(2-methylpropan-2-yl)oxy]anilino]-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol	aromatic ether		low
interiotherin b	aromatic ether; fatty acid ester; lignan; organic heteropentacyclic compound; oxacycle	anti-HIV agent; metabolite	low
5,7-dihydroxy-3-(3-hydroxy-4-methoxybenzyl)-6-methoxychroman-4-one	aromatic ether; homoisoflavonoid; polyphenol	angiogenesis modulating agent; plant metabolite	low
diorcinol	aromatic ether; phenols	fungal metabolite; marine metabolite; metabolite	low
2-[[4-(2-phenoxyanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol	aromatic ether		low
2-[[4-(1-pyrrolidinyl)-6-[2-(trifluoromethoxy)anilino]-1,3,5-triazin-2-yl]amino]ethanol	aromatic ether		low
2-[[4-(5-chloro-2-ethoxyanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol	aromatic ether		low
2-[[4-(5-chloro-2-propan-2-yloxyanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol	aromatic ether		low
mk 5108	aromatic ether		low
1-azepanyl-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-isoxazolyl]methanone	aromatic ether		low
4-(1-((5-((2,6-dimethylphenoxy)methyl)-3-isoxazolyl)carbonyl)-4-piperidinyl)pyridine	aromatic amide; aromatic ether; isoxazoles; N-acylpiperidine; pyridines	geroprotector; P450 inhibitor	low
dafadine D	aromatic amide; aromatic ether; isoxazoles; N-acylpiperidine; organofluorine compound; pyridines	P450 inhibitor	low
1-[(1-ethyl-3-methyl-4-pyrazolyl)methyl]-N-[4-(2-fluorophenoxy)phenyl]-4-piperidinecarboxamide	aromatic ether		low
dafadine O	aromatic amide; aromatic ether; isoxazoles; N-acylpiperidine; pyridines; ring assembly	P450 inhibitor	low
5-[(3,4-dimethylphenoxy)methyl]-N-methyl-N-(4-oxanylmethyl)-3-isoxazolecarboxamide	aromatic ether		low
pci 32765	acrylamides; aromatic amine; aromatic ether; N-acylpiperidine; pyrazolopyrimidine; tertiary carboxamide	antineoplastic agent; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor	low
florbetapir f 18	(18)F radiopharmaceutical; aromatic ether; organofluorine compound; pyridines; substituted aniline	radioactive imaging agent	low
AMG-208	aromatic ether; quinolines; triazolopyridazine	antineoplastic agent; c-Met tyrosine kinase inhibitor	low
6-methoxyspirotryprostatin b	aromatic ether; azaspiro compound; indole alkaloid; indolones	antineoplastic agent; Aspergillus metabolite	low
lucitanib	aromatic ether; cyclopropanes; naphthalenecarboxamide; primary amino compound; quinolines	antineoplastic agent; fibroblast growth factor receptor antagonist; vascular endothelial growth factor receptor antagonist	low
act-132577	aromatic ether; organobromine compound; pyrimidines; sulfamides	antihypertensive agent; drug metabolite; endothelin receptor antagonist; xenobiotic metabolite	low
cabozantinib	aromatic ether; dicarboxylic acid diamide; organofluorine compound; quinolines	antineoplastic agent; tyrosine kinase inhibitor	low
poziotinib	acrylamides; aromatic ether; dichlorobenzene; diether; monofluorobenzenes; N-acylpiperidine; quinazolines; secondary amino compound; substituted aniline	antineoplastic agent; apoptosis inducer; epidermal growth factor receptor antagonist	low
gsk 2126458	aromatic ether; difluorobenzene; pyridazines; pyridines; quinolines; sulfonamide	anticoronaviral agent; antineoplastic agent; autophagy inducer; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; mTOR inhibitor; radiosensitizing agent	low
gsk 1363089	aromatic ether		low
1-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea	aromatic ether		low
1-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-propan-2-ylurea	aromatic ether		low
3-cyclohexyl-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[oxo-(propan-2-ylamino)methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea	aromatic ether		low
3-cyclohexyl-1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[oxo-(propan-2-ylamino)methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea	aromatic ether		low
N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide	aromatic ether		low
1-(3,5-dimethyl-4-isoxazolyl)-3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea	aromatic ether		low
monepantel	(trifluoromethyl)benzenes; aromatic ether; aryl sulfide; nitrile; secondary carboxamide	anthelminthic drug; nematicide	low
an2728	aromatic ether; benzoxaborole; nitrile	antipsoriatic; non-steroidal anti-inflammatory drug; phosphodiesterase IV inhibitor	low
grazoprevir	aromatic ether; azamacrocycle; carbamate ester; cyclopropanes; lactam; N-sulfonylcarboxamide; quinoxaline derivative	antiviral drug; hepatitis C protease inhibitor; hepatoprotective agent	low
hordatine a	aromatic ether; benzofurans; dicarboxylic acid diamide; guanidines; phenols	adrenergic antagonist; metabolite	low
kavain	2-pyranones; aromatic ether		low
5-chloro-2-(3,5-dimethylphenyl)-4-(4-methoxyphenoxy)-3-pyridazinone	aromatic ether		low
tak-632	(trifluoromethyl)benzenes; aromatic ether; benzothiazoles; cyclopropylcarboxamide; monofluorobenzenes; nitrile; secondary carboxamide	antineoplastic agent; apoptosis inducer; B-Raf inhibitor; EC 2.7.11.26 (tau-protein kinase) inhibitor; necroptosis inhibitor	low
lrrk2-in1	aromatic amine; aromatic ether; N-acylpiperidine; N-alkylpiperazine; pyrimidobenzodiazepine; secondary amino compound; tertiary amino compound	antineoplastic agent; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor	low
quinolobactin	aromatic ether; monohydroxyquinoline; phenols; quinolinemonocarboxylic acid	bacterial metabolite; siderophore	low
AZD1979	aromatic ether; azaspiro compound; carboxamide; N-acylazetidine; oxadiazole; oxaspiro compound; oxetanes	melanin-concentrating hormone receptor antagonist	low
ML240	aromatic amine; aromatic ether; benzimidazoles; primary amino compound; quinazolines; secondary amino compound	antineoplastic agent	low
aripiprazole lauroxil	aromatic ether; delta-lactam; dichlorobenzene; dodecanoate ester; N-alkylpiperazine; N-arylpiperazine; quinolone	H1-receptor antagonist; prodrug; second generation antipsychotic; serotonergic agonist	low
abt-199	aromatic ether; C-nitro compound; monochlorobenzenes; N-alkylpiperazine; N-arylpiperazine; N-sulfonylcarboxamide; oxanes; pyrrolopyridine	antineoplastic agent; apoptosis inducer; B-cell lymphoma 2 inhibitor	low
DMH1	aromatic ether; pyrazolopyrimidine; quinolines	antineoplastic agent; bone morphogenetic protein receptor antagonist; protein kinase inhibitor	low
2-methoxy-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-quinazolinyl]prop-2-enyl]acetamide	aromatic ether; methylpyridines; olefinic compound; quinazolines; secondary amino compound; secondary carboxamide; toluenes		low
pf 4800567	aromatic ether; monochlorobenzenes; oxanes; pyrazolopyrimidine	EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor	low
propenylphosphonic acid	aromatic ether		low
abt-333	aromatic ether; naphthalenes; pyrimidone; sulfonamide	antiviral drug; nonnucleoside hepatitis C virus polymerase inhibitor	low
naloxegol	aromatic ether; organic heteropentacyclic compound; phenols; polyether; tertiary alcohol	cathartic; mu-opioid receptor antagonist	low
ceritinib	aminopyrimidine; aromatic ether; organochlorine compound; piperidines; secondary amino compound; sulfone	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
MK-8353	aromatic ether; dihydropyridine; indazoles; methyl sulfide; N-alkylpyrrolidine; pyridines; pyrrolidinecarboxamide; secondary carboxamide; tertiary carboxamide; triazoles	antineoplastic agent; apoptosis inducer; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor	low
N-[(5-methyl-2-furanyl)methylideneamino]-2-phenoxybenzamide	aromatic ether		low
saroglitazar	aromatic ether; methyl sulfide; monocarboxylic acid; pyrroles	hypoglycemic agent; PPARalpha agonist; PPARgamma agonist	low
fertaric acid	aromatic ether; cinnamate ester; dicarboxylic acid; phenols; tetraric acid derivative		low
2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1H-1,2,4-triazol-1-yl)propan-2-ol	(trifluoromethyl)benzenes; aromatic ether; monochlorobenzenes; tertiary alcohol; triazoles		low
ldc4297	aromatic ether; piperidines; pyrazoles; pyrazolotriazine; secondary amino compound	antineoplastic agent; antiviral agent; apoptosis inducer; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor	low
ap20187	aromatic ether; carboxylic ester; N-acylpiperidine; tertiary amino compound	ligand	low
methysticin	2-pyranones; aromatic ether		low
biliatresone	aromatic ether; aromatic ketone; benzodioxoles; enone; phenols	plant metabolite; toxin	low
tak 491	1,2,4-oxadiazole; aromatic ether; benzimidazoles; carboxylic ester; cyclic carbonate ester; dioxolane	angiotensin receptor antagonist; antihypertensive agent; prodrug	low
azilsartan	1,2,4-oxadiazole; aromatic ether; benzimidazolecarboxylic acid	angiotensin receptor antagonist; antihypertensive agent	low
hydrazinocurcumin	aromatic ether; olefinic compound; polyphenol; pyrazoles	angiogenesis modulating agent; antineoplastic agent; EC 2.3.1.48 (histone acetyltransferase) inhibitor; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor	low
mirodenafil	aromatic ether; N-alkylpiperazine; primary alcohol; pyrrolopyrimidine; sulfonamide	EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor; vasodilator agent	low
cerulomycin	aldoxime; aromatic ether; bipyridines; pyridine alkaloid	antineoplastic agent; bacterial metabolite; marine metabolite	low
undecylprodigiosin	alkaloid; aromatic ether; tripyrrole	antibacterial agent; antineoplastic agent; apoptosis inducer; bacterial metabolite; biological pigment; immunosuppressive agent; radiosensitizing agent	low
sb-590885	aromatic ether; imidazoles; ketoxime; pyridines; tertiary amino compound		low
2-[[4-(trifluoromethoxy)phenyl]methylthio]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one	aromatic ether		low
PF-07304814	aromatic ether; indolecarboxamide; L-leucine derivative; phosphate monoester; pyrrolidin-2-ones; secondary carboxamide	anticoronaviral agent; EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor; prodrug	low
benefin	C-nitro compound; organofluorine compound; substituted aniline; tertiary amino compound	agrochemical; herbicide	low
celecoxib	organofluorine compound; pyrazoles; sulfonamide; toluenes	cyclooxygenase 2 inhibitor; geroprotector; non-narcotic analgesic; non-steroidal anti-inflammatory drug	low
cgs 12066	N-arylpiperazine; organofluorine compound; pyrroloquinoxaline	serotonergic agonist	low
citalopram	2-benzofurans; cyclic ether; nitrile; organofluorine compound; tertiary amino compound		low
diflunisal	monohydroxybenzoic acid; organofluorine compound	non-narcotic analgesic; non-steroidal anti-inflammatory drug	low
droperidol	aromatic ketone; benzimidazoles; organofluorine compound	anaesthesia adjuvant; antiemetic; dopaminergic antagonist; first generation antipsychotic	low
enflurane	ether; organochlorine compound; organofluorine compound	anaesthetic	low
flucytosine	aminopyrimidine; nucleoside analogue; organofluorine compound; pyrimidine antifungal drug; pyrimidone	prodrug	low
fludiazepam	1,4-benzodiazepinone; organochlorine compound; organofluorine compound	anxiolytic drug	low
flufenamic acid	aromatic amino acid; organofluorine compound	antipyretic; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug	low
fluphenazine	N-alkylpiperazine; organofluorine compound; phenothiazines	anticoronaviral agent; dopaminergic antagonist; phenothiazine antipsychotic drug	low
flumazenil	ethyl ester; imidazobenzodiazepine; organofluorine compound	antidote to benzodiazepine poisoning; GABA antagonist	low
flumequine	3-oxo monocarboxylic acid; organofluorine compound; pyridoquinoline; quinolone antibiotic		low
fluorouracil	nucleobase analogue; organofluorine compound	antimetabolite; antineoplastic agent; environmental contaminant; immunosuppressive agent; radiosensitizing agent; xenobiotic	low
fluphenazine depot	decanoate ester; N-alkylpiperazine; organofluorine compound; phenothiazines	dopaminergic antagonist; phenothiazine antipsychotic drug; prodrug	low
vanoxerine	ether; N-alkylpiperazine; organofluorine compound; tertiary amino compound	dopamine uptake inhibitor	low
haloperidol	aromatic ketone; hydroxypiperidine; monochlorobenzenes; organofluorine compound; tertiary alcohol	antidyskinesia agent; antiemetic; dopaminergic antagonist; first generation antipsychotic; serotonergic antagonist	low
halothane	haloalkane; organobromine compound; organochlorine compound; organofluorine compound	inhalation anaesthetic	low
isoflurane	organofluorine compound	inhalation anaesthetic	low
ketanserin	aromatic ketone; organofluorine compound; piperidines; quinazolines	alpha-adrenergic antagonist; antihypertensive agent; cardiovascular drug; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; serotonergic antagonist	low
mefloquine hydrochloride	organofluorine compound; piperidines; quinolines; secondary alcohol		low
methoxyflurane	ether; organochlorine compound; organofluorine compound	hepatotoxic agent; inhalation anaesthetic; nephrotoxic agent; non-narcotic analgesic	low
ofloxacin	3-oxo monocarboxylic acid; N-arylpiperazine; N-methylpiperazine; organofluorine compound; oxazinoquinoline		low
pipamperone	aromatic ketone; bipiperidines; monocarboxylic acid amide; organofluorine compound; tertiary amino compound	dopaminergic antagonist; first generation antipsychotic; serotonergic antagonist	low
risperidone	1,2-benzoxazoles; heteroarylpiperidine; organofluorine compound; pyridopyrimidine	alpha-adrenergic antagonist; dopaminergic antagonist; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; H1-receptor antagonist; psychotropic drug; second generation antipsychotic; serotonergic antagonist	low
ritanserin	organofluorine compound; piperidines; thiazolopyrimidine	antidepressant; antipsychotic agent; anxiolytic drug; dopaminergic antagonist; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; serotonergic antagonist	low
sb 220025	aminopyrimidine; imidazoles; organofluorine compound; piperidines	angiogenesis inhibitor; anti-inflammatory agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor	low
sb 202190	imidazoles; organofluorine compound; phenols; pyridines	apoptosis inducer; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor	low
sevoflurane	ether; organofluorine compound	central nervous system depressant; inhalation anaesthetic; platelet aggregation inhibitor	low
fluoroacetic acid	haloacetic acid; organofluorine compound	EC 4.2.1.3 (aconitate hydratase) inhibitor	low
spiperone	aromatic ketone; azaspiro compound; organofluorine compound; piperidines; tertiary amino compound	alpha-adrenergic antagonist; antipsychotic agent; dopaminergic antagonist; psychotropic drug; serotonergic antagonist	low
gatifloxacin	N-arylpiperazine; organofluorine compound; quinolinemonocarboxylic acid; quinolone antibiotic; quinolone	antiinfective agent; antimicrobial agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor	low
tosufloxacin	1,8-naphthyridine derivative; amino acid; aminopyrrolidine; monocarboxylic acid; organofluorine compound; primary amino compound; quinolone antibiotic; tertiary amino compound		low
trifluoperazine	N-alkylpiperazine; N-methylpiperazine; organofluorine compound; phenothiazines	antiemetic; calmodulin antagonist; dopaminergic antagonist; EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor; EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor; phenothiazine antipsychotic drug	low
triflupromazine	organofluorine compound; phenothiazines; tertiary amine	anticoronaviral agent; antiemetic; dopaminergic antagonist; first generation antipsychotic	low
zardaverine	organofluorine compound; pyridazinone	anti-asthmatic drug; bronchodilator agent; EC 3.1.4.* (phosphoric diester hydrolase) inhibitor; peripheral nervous system drug	low
floxuridine	nucleoside analogue; organofluorine compound; pyrimidine 2'-deoxyribonucleoside	antimetabolite; antineoplastic agent; antiviral drug; radiosensitizing agent	low
trifluridine	nucleoside analogue; organofluorine compound; pyrimidine 2'-deoxyribonucleoside	antimetabolite; antineoplastic agent; antiviral drug; EC 2.1.1.45 (thymidylate synthase) inhibitor	low
dinitrofluorobenzene	C-nitro compound; organofluorine compound	agrochemical; allergen; chromatographic reagent; EC 2.7.3.2 (creatine kinase) inhibitor; protein-sequencing agent; spectrophotometric reagent	low
1,1-difluoroethylene	olefinic compound; organofluorine compound		low
1,1,1-trifluoro-2-chloroethane	organofluorine compound		low
chloropentafluoroethane	organochlorine compound; organofluorine compound		low
2-fluoroadenosine	adenosines; organofluorine compound		low
perfluorotributylamine	organofluorine compound	blood substitute; greenhouse gas; solvent	low
5-fluorouridine	organofluorine compound; uridines	mutagen	low
5-fluorotryptophan	non-proteinogenic alpha-amino acid; organofluorine compound; tryptophan derivative		low
bromochlorodifluoromethane	one-carbon compound; organobromine compound; organochlorine compound; organofluorine compound		low
difluoroacetic acid	monocarboxylic acid; organofluorine compound		low
fluroxene	organofluorine compound		low
2,3,4,5,6-pentafluorobenzyl alcohol	benzyl alcohols; organofluorine compound		low
2-fluoroadenine	organofluorine compound; purines	antineoplastic agent	low
n-dichlorofluoromethylthio-n',n'-dimethyl-n-p-tolylsulfamide	organochlorine compound; organofluorine compound; phenylsulfamide fungicide; sulfamides	antifungal agrochemical; genotoxin	low
hexafluoroisopropanol	organofluorine compound; secondary alcohol	drug metabolite	low
dichlofluanid	organochlorine compound; organofluorine compound; phenylsulfamide fungicide; sulfamides	acaricide; antifungal agrochemical	low
pimozide	benzimidazoles; heteroarylpiperidine; organofluorine compound	antidyskinesia agent; dopaminergic antagonist; first generation antipsychotic; H1-receptor antagonist; serotonergic antagonist	low
5-fluorocytidine	cytidines; organofluorine compound		low
doxifluridine	organofluorine compound; pyrimidine 5'-deoxyribonucleoside	antimetabolite; antineoplastic agent; prodrug	low
fludarabine phosphate	nucleoside analogue; organofluorine compound; purine arabinonucleoside monophosphate	antimetabolite; antineoplastic agent; antiviral agent; DNA synthesis inhibitor; immunosuppressive agent; prodrug	low
flubendazole	aromatic ketone; benzimidazoles; carbamate ester; organofluorine compound	antinematodal drug; teratogenic agent	low
desflurane	organofluorine compound	inhalation anaesthetic	low
temafloxacin	amino acid; monocarboxylic acid; N-arylpiperazine; organofluorine compound; quinolone antibiotic; quinolone; secondary amino compound; tertiary amino compound		low
sertindole	heteroarylpiperidine; imidazolidinone; organochlorine compound; organofluorine compound; phenylindole	alpha-adrenergic antagonist; H1-receptor antagonist; second generation antipsychotic; serotonergic antagonist	low
gemcitabine hydrochloride	hydrochloride; organofluorine compound	anticoronaviral agent; antimetabolite; antineoplastic agent; antiviral drug; EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor; immunosuppressive agent; radiosensitizing agent	low
gemcitabine	organofluorine compound; pyrimidine 2'-deoxyribonucleoside	antimetabolite; antineoplastic agent; antiviral drug; DNA synthesis inhibitor; EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor; environmental contaminant; immunosuppressive agent; photosensitizing agent; prodrug; radiosensitizing agent; xenobiotic	low
emtricitabine	monothioacetal; nucleoside analogue; organofluorine compound; pyrimidone	antiviral drug; HIV-1 reverse transcriptase inhibitor	low
capecitabine	carbamate ester; cytidines; organofluorine compound	antimetabolite; antineoplastic agent; prodrug	low
4-fluorofentanyl	monocarboxylic acid amide; organofluorine compound; piperidines		low
efavirenz	acetylenic compound; benzoxazine; cyclopropanes; organochlorine compound; organofluorine compound	antiviral drug; HIV-1 reverse transcriptase inhibitor	low
heptafluorobutyric anhydride	acyclic carboxylic anhydride; organofluorine compound	chromatographic reagent	low
perfluorotripropylamine	organofluorine compound	blood substitute	low
3-fluoropyruvate	2-oxo monocarboxylic acid; organofluorine compound		low
flunoxaprofen	1,3-benzoxazoles; monocarboxylic acid; organofluorine compound	antirheumatic drug; hepatotoxic agent; non-steroidal anti-inflammatory drug; protein kinase C agonist	low
halopropane	organofluorine compound		low
enrofloxacin	cyclopropanes; N-alkylpiperazine; N-arylpiperazine; organofluorine compound; quinolinemonocarboxylic acid; quinolone	antibacterial agent; antimicrobial agent; antineoplastic agent	low
flurithromycin	cyclic ketone; erythromycin derivative; organofluorine compound; semisynthetic derivative	antibacterial drug	low
nebivolol	chromanes; diol; organofluorine compound; secondary alcohol; secondary amino compound		low
nucleocidin	6-aminopurines; adenosines; diol; organofluorine compound; sulfamate ester	antibacterial agent; bacterial metabolite; nucleoside antibiotic; protein synthesis inhibitor; trypanocidal drug	low
fluoroacetaldehyde	aldehyde; organofluorine compound	cardiotoxic agent	low
fc 75	alkyltetrahydrofuran; organofluorine compound		low
tetraconazole	dichlorobenzene; ether; organofluorine compound; triazoles		low
hei 712	organofluorine compound; quinolone		low
n-(2,4-dichloro-5-(4-(difluoromethyl)-4,5-dihydro-3-methyl-5-oxo-1h-1,2,4-triazol-1-yl)phenyl)methanesulfonamide	dichlorobenzene; organofluorine compound; sulfonamide; triazoles	agrochemical; EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor; herbicide	low
fludioxonil	benzodioxoles; nitrile; organofluorine compound; pyrroles	androgen antagonist; antifungal agrochemical; estrogen receptor agonist	low
fluquinconazole	conazole fungicide; dichlorobenzene; organofluorine compound; quinazolines; triazole fungicide; triazoles	antifungal agrochemical; EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor	low
cloransulam-methyl	methyl ester; monochlorobenzenes; organofluorine compound; sulfonamide; triazolopyrimidines	agrochemical; EC 2.2.1.6 (acetolactate synthase) inhibitor; herbicide	low
dithiopyr	organofluorine compound; pyridines; thioester		low
s 53482	benzoxazine; dicarboximide; organofluorine compound; terminal acetylenic compound	agrochemical; EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor; herbicide; teratogenic agent	low
fulvestrant	17beta-hydroxy steroid; 3-hydroxy steroid; organofluorine compound; sulfoxide	antineoplastic agent; estrogen antagonist; estrogen receptor antagonist	low
fluoromethyl 2,2-difluoro-1-(trifluoromethyl)vinyl ether	organofluorine compound		low
florfenicol	organochlorine compound; organofluorine compound; secondary alcohol; secondary carboxamide; sulfone	antimicrobial agent	low
paliperidone	1,2-benzoxazoles; heteroarylpiperidine; organofluorine compound; pyridopyrimidine; secondary alcohol		low
sc 58125	organofluorine compound; pyrazoles; sulfone	antineoplastic agent; cyclooxygenase 2 inhibitor	low
clofarabine	adenosines; organofluorine compound	antimetabolite; antineoplastic agent	low
5-fluoromethylornithine	organofluorine compound; ornithine derivative	EC 2.6.1.13 (ornithine aminotransferase) inhibitor	low
ezogabine	carbamate ester; organofluorine compound; secondary amino compound; substituted aniline	anticonvulsant; potassium channel modulator	low
5-fluorowillardiine	L-alanine derivative; non-proteinogenic L-alpha-amino acid; organofluorine compound	AMPA receptor agonist	low
perfluoro-n-methyldecahydroisoquinoline	organofluorine compound	blood substitute	low
fc 80	alkyltetrahydrofuran; organofluorine compound		low
ezetimibe	azetidines; beta-lactam; organofluorine compound	anticholesteremic drug; antilipemic drug; antimetabolite	low
5-fluorouridine 5'-phosphate	organofluorine compound; pyrimidine ribonucleoside 5'-monophosphate	drug metabolite	low
cox 189	amino acid; monocarboxylic acid; organochlorine compound; organofluorine compound; secondary amino compound	cyclooxygenase 2 inhibitor; non-steroidal anti-inflammatory drug	low
jte 522	1,3-oxazoles; organofluorine compound; sulfonamide	cyclooxygenase 2 inhibitor	low
trifluoromethionine	L-methionine derivative; non-proteinogenic L-alpha-amino acid; organofluorine compound		low
lapatinib	furans; organochlorine compound; organofluorine compound; quinazolines	antineoplastic agent; tyrosine kinase inhibitor	low
diflomotecan	epsilon-lactone; organic heteropentacyclic compound; organofluorine compound; organonitrogen heterocyclic compound; tertiary alcohol	antineoplastic agent; EC 5.99.1.2 (DNA topoisomerase) inhibitor	low
5',5',5'-trifluoroleucine	leucine derivative; non-proteinogenic alpha-amino acid; organofluorine compound		low
sorbinil	azaspiro compound; chromanes; imidazolidinone; organofluorine compound; oxaspiro compound	antioxidant; EC 1.1.1.21 (aldehyde reductase) inhibitor	low
2'-deoxy-2-fluoroadenosine	adenosines; organofluorine compound		low
8-(2-chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-pent-4-yn-1-yl-9H-purin-6-amine	6-aminopurines; acetylenic compound; methoxybenzenes; monochlorobenzenes; organofluorine compound	antineoplastic agent; Hsp90 inhibitor	low
efinaconazole	conazole antifungal drug; olefinic compound; organofluorine compound; piperidines; tertiary alcohol; tertiary amino compound; triazole antifungal drug	EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor	low
favipiravir	hydroxypyrazine; organofluorine compound; primary carboxamide	anticoronaviral agent; antiviral drug; EC 2.7.7.48 (RNA-directed RNA polymerase) inhibitor	low
2-(3-Chloro-2-fluorophenyl)-2,3-dihydroisothiazol-3-one	organofluorine compound		low
4-[(3-fluorophenyl)methyl-(3-pyridinylmethyl)amino]-4-oxobutanoic acid	organofluorine compound		low
transfluthrin	carboxylic ester; cyclopropanes; organochlorine compound; organofluorine compound	pyrethroid ester insecticide	low
4-(4-fluorophenyl)-3H-thiazole-2-thione	organofluorine compound		low
2-(4-chlorophenyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole	organofluorine compound		low
N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide	organofluorine compound		low
1-(cycloheptylideneamino)-3-(4-fluorophenyl)thiourea	organofluorine compound		low
2-(2-fluorophenyl)-5-phenyl-4-thieno[2,3-d][1,3]oxazinone	organofluorine compound		low
sulindac	monocarboxylic acid; organofluorine compound; sulfoxide	analgesic; antineoplastic agent; antipyretic; apoptosis inducer; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug; prodrug; tocolytic agent	low
N-cyano-N'-(2-fluorophenyl)carbamimidothioic acid [2-(tert-butylamino)-2-oxoethyl] ester	organofluorine compound		low
N-(4-fluorobenzyl)urea	organofluorine compound		low
N1-(3-chloro-4-fluorophenyl)-2-(methylthio)acetamide	organofluorine compound		low
ethyl 1-[4-(4-chlorobenzenesulfonamido)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate	ethyl ester; monochlorobenzenes; organofluorine compound; pyrazoles; sulfonamide		low
S-[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl] 5-(phenylethynyl)furan-2-carbothioate	acetylenic compound; furans; organofluorine compound; thioester; triazoles		low
4-[1-(4-fluorophenyl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione	organofluorine compound		low
1-(4-fluorophenyl)-1-cyclopentanecarboxylic acid [2-(2,6-dimethyl-4-morpholinyl)-2-oxoethyl] ester	organofluorine compound		low
deracoxib	organofluorine compound; pyrazoles; sulfonamide	cyclooxygenase 2 inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug	low
6,8-difluoro-4-(pyridin-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline	organic heterotricyclic compound; organofluorine compound; pyridines; secondary amino compound		low
1-(4-fluorophenyl)-N-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide	organofluorine compound		low
2-[[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]thio]acetic acid butyl ester	organofluorine compound		low
1-[(2-fluorophenyl)methyl]-4-pyrazolamine	organofluorine compound		low
3-[2,2-dichloro-1-(3-fluoro-4-methylphenyl)ethyl]-1,1-bis(phenylmethyl)urea	organofluorine compound		low
ro 60-0175	indoles; organochlorine compound; organofluorine compound; primary amino compound		low
arachidonyltrifluoromethane	fatty acid derivative; ketone; olefinic compound; organofluorine compound	EC 3.1.1.4 (phospholipase A2) inhibitor	low
sulindac sulfide	aryl sulfide; monocarboxylic acid; organofluorine compound	antineoplastic agent; apoptosis inducer; non-steroidal anti-inflammatory drug	low
(6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid	dihydroxy monocarboxylic acid; indoles; organofluorine compound		low
sulindac sulfone	monocarboxylic acid; organofluorine compound; sulfone	apoptosis inducer; cyclooxygenase 2 inhibitor; EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor	low
2-tert-butyl-9-fluoro-3,6-dihydro-7h-benz(h)imidazo(4,5-f)isoquinoline-7-one	organic heterotetracyclic compound; organofluorine compound	EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor	low
z-val-ala-asp(ome)-fluoromethylketone	carbamate ester; organofluorine compound; tripeptide	apoptosis inhibitor; protease inhibitor	low
robenacoxib	aromatic amino acid; monocarboxylic acid; organofluorine compound; phenylacetic acids; secondary amino compound	cyclooxygenase 2 inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug	low
acrinathrin	cyclopropanecarboxylate ester; organofluorine compound	pyrethroid ester acaricide; pyrethroid ester insecticide	low
bifenthrin	carboxylic ester; cyclopropanecarboxylate ester; cyclopropanes; organochlorine compound; organofluorine compound	pyrethroid ester acaricide; pyrethroid ester insecticide	low
flibanserin	benzimidazoles; N-alkylpiperazine; N-arylpiperazine; organofluorine compound	antidepressant; serotonergic agonist; serotonergic antagonist	low
nepicastat	1,3-dihydroimidazole-2-thiones; organofluorine compound; primary amino compound; tetralins	EC 1.14.17.1 (dopamine beta-monooxygenase) inhibitor	low
flonicamid	nitrile; organofluorine compound; pyridinecarboxamide	environmental contaminant; insecticide; xenobiotic	low
4-(5-(4-fluorophenyl)-3-(trifluoromethyl)-1h-pyrazol-1-yl)benzenesulfonamide	organofluorine compound; pyrazoles; sulfonamide	cyclooxygenase 2 inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug	low
paliperidone palmitate	1,2-benzoxazoles; fatty acid ester; heteroarylpiperidine; organofluorine compound; pyridopyrimidine		low
cangrelor	adenosine 5'-phosphate; aryl sulfide; nucleoside triphosphate analogue; organochlorine compound; organofluorine compound; secondary amino compound	P2Y12 receptor antagonist; platelet aggregation inhibitor	low
tafluprost	isopropyl ester; organofluorine compound; prostaglandins Falpha	prostaglandin receptor agonist	low
ticagrelor	aryl sulfide; hydroxyether; organofluorine compound; secondary amino compound; triazolopyrimidines	P2Y12 receptor antagonist; platelet aggregation inhibitor	low
am 694	aromatic ketone; indoles; organofluorine compound; organoiodine compound; synthetic cannabinoid	cannabinoid receptor agonist	low
rucaparib	azepinoindole; caprolactams; organofluorine compound; secondary amino compound	antineoplastic agent; EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor	low
NNC 55-0396 (free base)	benzimidazoles; cyclopropanecarboxylate ester; organofluorine compound; tertiary amino compound; tetralins	angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; neuroprotective agent; potassium channel blocker; T-type calcium channel blocker	low
osu 03012	antibiotic antifungal drug; aromatic amide; glycine derivative; organofluorine compound; phenanthrenes; pyrazoles	antineoplastic agent; apoptosis inducer; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor	low
vorapaxar	carbamate ester; lactone; naphthofuran; organofluorine compound; pyridines	cardiovascular drug; platelet aggregation inhibitor; protease-activated receptor-1 antagonist	low
azd 6244	benzimidazoles; bromobenzenes; hydroxamic acid ester; monochlorobenzenes; organofluorine compound; secondary amino compound	anticoronaviral agent; antineoplastic agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor	low
rolapitant	azaspiro compound; ether; organofluorine compound; piperidines; pyrrolidin-2-ones	antiemetic; neurokinin-1 receptor antagonist	low
r-138727	organofluorine compound		low
gamendazole	alpha,beta-unsaturated monocarboxylic acid; dichlorobenzene; indazoles; olefinic compound; organofluorine compound	antispermatogenic agent; eukaryotic translation elongation factor 1alpha 1 inhibitor; Hsp90 inhibitor; synthetic oral contraceptive	low
tedizolid	carbamate ester; organofluorine compound; oxazolidinone; primary alcohol; pyridines; tetrazoles	antimicrobial agent; drug metabolite; protein synthesis inhibitor	low
rx-3117	organofluorine compound; primary allylic alcohol; triol	antimetabolite; antineoplastic agent; apoptosis inducer; DNA synthesis inhibitor; prodrug	low
bay 63-2521	aminopyrimidine; carbamate ester; organofluorine compound; pyrazolopyridine	antihypertensive agent; soluble guanylate cyclase activator	low
penthiopyrad	aromatic amide; organofluorine compound; pyrazoles; thiophenes		low
tedizolid phosphate	carbamate ester; organofluorine compound; oxazolidinone; phosphate monoester; pyridines; tetrazoles	antimicrobial agent; prodrug; protein synthesis inhibitor	low
tavaborole	benzoxaborole; organofluorine compound	antifungal agent; EC 6.1.1.4 (leucine--tRNA ligase) inhibitor; protein synthesis inhibitor	low
tembotrione	aromatic ketone; beta-triketone; cyclic ketone; ether; monochlorobenzenes; organofluorine compound; sulfone	agrochemical; carotenoid biosynthesis inhibitor; EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor; herbicide	low
finafloxacin	cyclopropanes; monocarboxylic acid; nitrile; organofluorine compound; quinolone; secondary amino compound; tertiary amino compound	antibacterial drug; antimicrobial agent	low
idelalisib	aromatic amine; organofluorine compound; purines; quinazolines; secondary amino compound	antineoplastic agent; apoptosis inducer; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor	low
trifloxystrobin	methoxyiminoacetate strobilurin antifungal agent; methyl ester; organofluorine compound; oxime O-ether	antifungal agrochemical; mitochondrial cytochrome-bc1 complex inhibitor	low
5-fluoro-1,3-dimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrazole-4-carboxamide	aromatic amide; organofluorine compound; pyrazoles		low
n-(2-(1,1'-bicyclopropyl)-2-ylphenyl)-3-(difluoromethyl)-1-methyl-1h-pyrazole-4-carboxamide	aromatic amide; cyclopropanes; organofluorine compound; pyrazoles; ring assembly		low
trametinib	acetamides; aromatic amine; cyclopropanes; organofluorine compound; organoiodine compound; pyridopyrimidine; ring assembly	anticoronaviral agent; antineoplastic agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor; geroprotector	low
butafenacil	benzoate ester; diester; monochlorobenzenes; olefinic compound; organofluorine compound	EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor; herbicide	low
lumacaftor	aromatic amide; benzodioxoles; benzoic acids; cyclopropanes; organofluorine compound; pyridines	CFTR potentiator; orphan drug	low
ro5126766	aryloxypyrimidine; coumarins; organofluorine compound; pyridines; sulfamides	antineoplastic agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor	low
sulfoxaflor	nitrile; organofluorine compound; pyridines; sulfoximide		low
canagliflozin	C-glycosyl compound; organofluorine compound; thiophenes	hypoglycemic agent; sodium-glucose transport protein subtype 2 inhibitor	low
dcc-2036	organofluorine compound; phenylureas; pyrazoles; pyridinecarboxamide; quinolines	tyrosine kinase inhibitor	low
TAK-580	1,3-thiazolecarboxamide; aminopyrimidine; chloropyridine; organofluorine compound; pyrimidinecarboxamide; secondary carboxamide	antineoplastic agent; apoptosis inducer; B-Raf inhibitor	low
dabrafenib	1,3-thiazoles; aminopyrimidine; organofluorine compound; sulfonamide	anticoronaviral agent; antineoplastic agent; B-Raf inhibitor	low
sofosbuvir	isopropyl ester; L-alanyl ester; nucleotide conjugate; organofluorine compound; phosphoramidate ester	antiviral drug; hepatitis C protease inhibitor; prodrug	low
[5-fluoro-1-(4-isopropylbenzylidene)-2-methylinden-3-yl]acetic acid	organofluorine compound	non-steroidal anti-inflammatory drug	low
torin 1	N-acylpiperazine; N-arylpiperazine; organofluorine compound; pyridoquinoline; quinolines	antineoplastic agent; mTOR inhibitor	low
ro 4929097	dibenzoazepine; dicarboxylic acid diamide; lactam; organofluorine compound	EC 3.4.23.46 (memapsin 2) inhibitor	low
gsk2656157	biaryl; indoles; methylpyridines; organofluorine compound; pyrrolopyrimidine; tertiary carboxamide	antineoplastic agent; EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor; PERK inhibitor	low
N-[9-(dichloromethylene)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide	aromatic amide; bridged compound; olefinic compound; organochlorine compound; organofluorine compound; pyrazoles		low
vericiguat	aminopyrimidine; carbamate ester; organofluorine compound; pyrazolopyridine	antihypertensive agent; soluble guanylate cyclase activator; vasodilator agent	low
pacific blue succinimidyl ester	hydroxycoumarin; N-hydroxysuccinimide ester; organofluorine compound	fluorochrome	low
3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide	aromatic amide; monocarboxylic acid amide; organofluorine compound; pyrazoles; trichlorobenzene		low
oxathiapiprolin	1,3-thiazoles; isoxazoline; N-acylpiperidine; organofluorine compound; pyrazoles; tertiary carboxamide		low
5-[[5-(4-fluoro-2-hydroxyphenyl)-2-furanyl]methylidene]thiazolidine-2,4-dione	halophenol; organofluorine compound		low
LimKi 3	1,3-thiazoles; dichlorobenzene; organofluorine compound; pyrazoles; secondary carboxamide	LIM kinase inhibitor	low
ledipasvir	azaspiro compound; benzimidazole; bridged compound; carbamate ester; carboxamide; fluorenes; imidazoles; L-valine derivative; N-acylpyrrolidine; organofluorine compound	antiviral drug; hepatitis C protease inhibitor	low
ivosidenib	cyanopyridine; monochlorobenzenes; organofluorine compound; pyrrolidin-2-ones; secondary carboxamide; tertiary carboxamide	antineoplastic agent; EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor	low
as 1842856	organofluorine compound; primary amino compound; quinolinemonocarboxylic acid; quinolone; secondary amino compound; tertiary amino compound	anti-obesity agent; antineoplastic agent; apoptosis inducer; autophagy inhibitor; forkhead box protein O1 inhibitor; hypoglycemic agent	low
praliciguat	aminopyrimidine; isoxazoles; monofluorobenzenes; organofluorine compound; pyrazoles; secondary amino compound; tertiary alcohol	anti-inflammatory agent; antihypertensive agent; soluble guanylate cyclase activator; vasodilator agent	low
MMP-9-IN-1	aromatic compound; organic sulfide; organofluorine compound; pyrimidone; secondary carboxamide	antineoplastic agent; EC 3.4.24.35 (gelatinase B) inhibitor	low
5-(2,5-difluorophenyl)-N-(2-oxolanylmethyl)-6H-1,3,4-thiadiazin-2-amine	organofluorine compound		low
nirmatrelvir	azabicyclohexane; nitrile; organofluorine compound; pyrrolidin-2-ones; pyrrolidinecarboxamide; secondary carboxamide; tertiary carboxamide	anticoronaviral agent; EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor	low
8-hydroxy-2-(di-n-propylamino)tetralin	phenols; tertiary amino compound; tetralins	serotonergic antagonist	low
sk&f 77434	benzazepine; catechols; tertiary amino compound	dopamine agonist	low
pd 173074	aromatic amine; biaryl; dimethoxybenzene; pyridopyrimidine; tertiary amino compound; ureas	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; fibroblast growth factor receptor antagonist	low
ethylisopropylamiloride	aromatic amine; guanidines; monocarboxylic acid amide; organochlorine compound; pyrazines; tertiary amino compound	anti-arrhythmia drug; neuroprotective agent; sodium channel blocker	low
amiodarone	1-benzofurans; aromatic ketone; organoiodine compound; tertiary amino compound	cardiovascular drug	low
amodiaquine	aminoquinoline; organochlorine compound; phenols; secondary amino compound; tertiary amino compound	anticoronaviral agent; antimalarial; drug allergen; EC 2.1.1.8 (histamine N-methyltransferase) inhibitor; non-steroidal anti-inflammatory drug; prodrug	low
antazoline	aromatic amine; imidazolines; tertiary amino compound	cholinergic antagonist; H1-receptor antagonist; xenobiotic	low
azelastine	monochlorobenzenes; phthalazines; tertiary amino compound	anti-allergic agent; anti-asthmatic drug; bronchodilator agent; EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor; H1-receptor antagonist; platelet aggregation inhibitor	low
biperiden	piperidines; tertiary alcohol; tertiary amino compound	antidote to sarin poisoning; antidyskinesia agent; antiparkinson drug; muscarinic antagonist; parasympatholytic	low
bromhexine	organobromine compound; substituted aniline; tertiary amino compound	mucolytic	low
bromodiphenhydramine	organobromine compound; tertiary amino compound	antimicrobial agent; H1-receptor antagonist; muscarinic antagonist	low
bupivacaine	aromatic amide; piperidinecarboxamide; tertiary amino compound		low
carbinoxamine	monochlorobenzenes; pyridines; tertiary amino compound	anti-allergic agent; antiparkinson drug; H1-receptor antagonist; muscarinic antagonist	low
chlorambucil	aromatic amine; monocarboxylic acid; nitrogen mustard; organochlorine compound; tertiary amino compound	alkylating agent; antineoplastic agent; carcinogenic agent; drug allergen; immunosuppressive agent	low
chloroquine	aminoquinoline; organochlorine compound; secondary amino compound; tertiary amino compound	anticoronaviral agent; antimalarial; antirheumatic drug; autophagy inhibitor; dermatologic drug	low
chlorpheniramine	monochlorobenzenes; pyridines; tertiary amino compound	anti-allergic agent; antidepressant; antipruritic drug; H1-receptor antagonist; histamine antagonist; serotonin uptake inhibitor	low
clofedanol	diarylmethane; tertiary amino compound	antitussive	low
cyclopentolate	carboxylic ester; tertiary alcohol; tertiary amino compound	diagnostic agent; muscarinic antagonist; mydriatic agent; parasympatholytic	low
cycrimine	piperidines; tertiary alcohol; tertiary amino compound	antidyskinesia agent; antiparkinson drug; muscarinic antagonist	low
diphenhydramine	ether; tertiary amino compound	anti-allergic agent; antidyskinesia agent; antiemetic; antiparkinson drug; antipruritic drug; antitussive; H1-receptor antagonist; local anaesthetic; muscarinic antagonist; oneirogen; sedative	low
dipyridamole	piperidines; pyrimidopyrimidine; tertiary amino compound; tetrol	adenosine phosphodiesterase inhibitor; EC 3.5.4.4 (adenosine deaminase) inhibitor; platelet aggregation inhibitor; vasodilator agent	low
disopyramide	monocarboxylic acid amide; pyridines; tertiary amino compound	anti-arrhythmia drug	low
doxepin	dibenzooxepine; tertiary amino compound	antidepressant	low
profenamine	phenothiazines; tertiary amino compound	adrenergic antagonist; antidyskinesia agent; antiparkinson drug; histamine antagonist; muscarinic antagonist	low
flavoxate	carboxylic ester; flavones; piperidines; tertiary amino compound	antispasmodic drug; muscarinic antagonist; parasympatholytic	low
flurazepam	1,4-benzodiazepinone; monofluorobenzenes; organochlorine compound; tertiary amino compound	anticonvulsant; anxiolytic drug; GABAA receptor agonist; sedative	low
gbr 12935	ether; N-alkylpiperazine; tertiary amino compound	dopamine uptake inhibitor	low
hydroxychloroquine	aminoquinoline; organochlorine compound; primary alcohol; secondary amino compound; tertiary amino compound	anticoronaviral agent; antimalarial; antirheumatic drug; dermatologic drug	low
lidocaine	benzenes; monocarboxylic acid amide; tertiary amino compound	anti-arrhythmia drug; drug allergen; environmental contaminant; local anaesthetic; xenobiotic	low
isothipendyl	aromatic amine; tertiary amino compound		low
ketotifen	cyclic ketone; olefinic compound; organic heterotricyclic compound; organosulfur heterocyclic compound; piperidines; tertiary amino compound	anti-asthmatic drug; H1-receptor antagonist	low
lofepramine	aromatic ketone; dibenzoazepine; monochlorobenzenes; tertiary amino compound	antidepressant	low
meperidine	ethyl ester; piperidinecarboxylate ester; tertiary amino compound	antispasmodic drug; kappa-opioid receptor agonist; mu-opioid receptor agonist; opioid analgesic	low
mesoridazine	phenothiazines; sulfoxide; tertiary amino compound	dopaminergic antagonist; first generation antipsychotic	low
methadone	benzenes; diarylmethane; ketone; tertiary amino compound		low
methiothepin	aryl sulfide; dibenzothiepine; N-alkylpiperazine; tertiary amino compound	antipsychotic agent; dopaminergic antagonist; geroprotector; serotonergic antagonist	low
minoxidil	dialkylarylamine; tertiary amino compound		low
monodansylcadaverine	aminonaphthalene; primary amino compound; sulfonamide; tertiary amino compound	EC 2.3.2.13 (protein-glutamine gamma-glutamyltransferase) inhibitor; fluorochrome; protective agent	low
mosapramine	azaspiro compound; dibenzoazepine; organochlorine compound; tertiary amino compound		low
nefopam	benzoxazocine; tertiary amino compound		low
nicardipine	benzenes; C-nitro compound; diester; dihydropyridine; methyl ester; tertiary amino compound		low
nizatidine	1,3-thiazoles; C-nitro compound; carboxamidine; organic sulfide; tertiary amino compound	anti-ulcer drug; cholinergic drug; H2-receptor antagonist	low
orphenadrine	ether; tertiary amino compound	antidyskinesia agent; antiparkinson drug; H1-receptor antagonist; muscarinic antagonist; muscle relaxant; NMDA receptor antagonist; parasympatholytic	low
benoxinate	amino acid ester; benzoate ester; substituted aniline; tertiary amino compound	drug allergen; local anaesthetic; topical anaesthetic	low
oxybutynin	acetylenic compound; carboxylic ester; racemate; tertiary alcohol; tertiary amino compound	antispasmodic drug; calcium channel blocker; local anaesthetic; muscarinic antagonist; muscle relaxant; parasympatholytic	low
pheniramine	pyridines; tertiary amino compound		low
piromidic acid	monocarboxylic acid; pyridopyrimidine; pyrrolidines; quinolone antibiotic; tertiary amino compound	antibacterial drug; DNA synthesis inhibitor	low
pj-34	phenanthridines; secondary carboxamide; tertiary amino compound	angiogenesis inhibitor; anti-inflammatory agent; antiatherosclerotic agent; antineoplastic agent; apoptosis inducer; cardioprotective agent; EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor; neuroprotective agent	low
procaine	benzoate ester; substituted aniline; tertiary amino compound	central nervous system depressant; drug allergen; local anaesthetic; peripheral nervous system drug	low
propiomazine	aromatic ketone; phenothiazines; tertiary amino compound	dopaminergic antagonist; histamine antagonist; muscarinic antagonist; phenothiazine antipsychotic drug; sedative; serotonergic antagonist	low
psilocin	hydroxyindoles; phenols; tertiary amino compound; tryptamine alkaloid	drug metabolite; fungal metabolite; hallucinogen; human xenobiotic metabolite; serotonergic agonist	low
7-chloro-3-methyl-1-phenyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol	benzazepine; organochlorine compound; tertiary amino compound	dopaminergic antagonist	low
setiptiline	tertiary amino compound; tetracyclic antidepressant	alpha-adrenergic antagonist; serotonergic antagonist	low
sibutramine	organochlorine compound; tertiary amino compound	anti-obesity agent; serotonin uptake inhibitor	low
tetracaine	benzoate ester; tertiary amino compound	local anaesthetic	low
n,n,n',n'-tetrakis(2-pyridylmethyl)ethylenediamine	N-substituted diamine; pyridines; tertiary amino compound	apoptosis inducer; chelator; copper chelator	low
trimipramine	dibenzoazepine; tertiary amino compound	antidepressant; environmental contaminant; xenobiotic	low
venlafaxine	cyclohexanols; monomethoxybenzene; tertiary alcohol; tertiary amino compound	adrenergic uptake inhibitor; analgesic; antidepressant; dopamine uptake inhibitor; environmental contaminant; serotonin uptake inhibitor; xenobiotic	low
zotepine	dibenzothiepine; tertiary amino compound	alpha-adrenergic drug; second generation antipsychotic; serotonergic drug	low
phentolamine	imidazoles; phenols; substituted aniline; tertiary amino compound	alpha-adrenergic antagonist; vasodilator agent	low
vincristine	acetate ester; formamides; methyl ester; organic heteropentacyclic compound; organic heterotetracyclic compound; tertiary alcohol; tertiary amino compound; vinca alkaloid	antineoplastic agent; drug; microtubule-destabilising agent; plant metabolite; tubulin modulator	low
aminopyrine	pyrazolone; tertiary amino compound	antipyretic; environmental contaminant; non-narcotic analgesic; non-steroidal anti-inflammatory drug; xenobiotic	low
tetrabenazine	benzoquinolizine; cyclic ketone; tertiary amino compound		low
acepromazine	aromatic ketone; methyl ketone; phenothiazines; tertiary amino compound	phenothiazine antipsychotic drug	low
egtazic acid	diether; tertiary amino compound; tetracarboxylic acid	chelator	low
gramine	aminoalkylindole; indole alkaloid; tertiary amino compound	antibacterial agent; antiviral agent; plant metabolite; serotonergic antagonist	low
thenyldiamine	dialkylarylamine; tertiary amino compound		low
4-(dimethylamino)benzaldehyde	benzaldehydes; substituted aniline; tertiary amino compound	chromogenic compound	low
2-diethylaminoethanol	ethanolamines; primary alcohol; tertiary amino compound		low
triethanolamine	amino alcohol; tertiary amino compound; triol	buffer; surfactant	low
4-nitrosodimethylaniline	dimethylaniline; nitroso compound; tertiary amino compound		low
triethylenediamine	bridged compound; diamine; saturated organic heterobicyclic parent; tertiary amino compound	antioxidant; catalyst; reagent	low
galantamine	benzazepine alkaloid fundamental parent; benzazepine alkaloid; organic heterotetracyclic compound; tertiary amino compound	antidote to curare poisoning; cholinergic drug; EC 3.1.1.7 (acetylcholinesterase) inhibitor; EC 3.1.1.8 (cholinesterase) inhibitor; plant metabolite	low
beta-erythroidine	delta-lactone; indole alkaloid; organic heterotetracyclic compound; tertiary amino compound	muscle relaxant; plant metabolite	low
psilocybin	organic phosphate; tertiary amino compound; tryptamine alkaloid	fungal metabolite; hallucinogen; prodrug; serotonergic agonist	low
neutral red base	aromatic amine; phenazines; primary amino compound; tertiary amino compound	acid-base indicator; dye; two-colour indicator	low
4-dimethylaminopyridine	dialkylarylamine; tertiary amino compound		low
prothipendyl	aromatic amine; tertiary amino compound		low
dymanthine	tertiary amino compound		low
glaucine	aporphine alkaloid; organic heterotetracyclic compound; polyether; tertiary amino compound	antibacterial agent; antineoplastic agent; antitussive; muscle relaxant; NF-kappaB inhibitor; plant metabolite; platelet aggregation inhibitor; rat metabolite	low
glyphosphine	glycine derivative; phosphonic acids; tertiary amino compound	plant growth retardant	low
c.i. solvent yellow 56	azobenzenes; substituted aniline; tertiary amino compound	dye; mutagen	low
4-dimethylaminophenol	dialkylarylamine; tertiary amino compound		low
ethyl 4-dimethylaminobenzoate	benzoate ester; ethyl ester; tertiary amino compound		low
mopidamol	dialkylarylamine; tertiary amino compound		low
thenalidine	dialkylarylamine; tertiary amino compound		low
oryzalin	aromatic amine; C-nitro compound; sulfonamide; tertiary amino compound	agrochemical; antimitotic; herbicide	low
pirimicarb	aminopyrimidine; carbamate ester; tertiary amino compound	agrochemical; carbamate insecticide; EC 3.1.1.7 (acetylcholinesterase) inhibitor; environmental contaminant; insecticide; xenobiotic	low
dihydro-beta-erythroidine	delta-lactone; organic heterotetracyclic compound; tertiary amino compound	nicotinic antagonist	low
propamocarb	carbamate ester; carbamate fungicide; tertiary amino compound	antifungal agrochemical; environmental contaminant; xenobiotic	low
amitraz	formamidines; tertiary amino compound	acaricide; environmental contaminant; insecticide; xenobiotic	low
butaclamol	amino alcohol; organic heteropentacyclic compound; tertiary alcohol; tertiary amino compound	dopaminergic antagonist	low
2-methyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline	isoquinolinol; tertiary amino compound	human metabolite; neurotoxin; rat metabolite	low
vx	organic thiophosphate; tertiary amino compound	EC 3.1.1.7 (acetylcholinesterase) inhibitor; neurotoxin	low
vindesine	methyl ester; organic heteropentacyclic compound; organic heterotetracyclic compound; primary carboxamide; tertiary alcohol; tertiary amino compound; vinca alkaloid	antineoplastic agent	low
miglustat	piperidines; tertiary amino compound	anti-HIV agent; EC 2.4.1.80 (ceramide glucosyltransferase) inhibitor	low
loceryl	morpholine antifungal drug; tertiary amino compound	EC 1.14.13.132 (squalene monooxygenase) inhibitor; EC 1.3.1.70 (Delta(14)-sterol reductase) inhibitor; EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor	low
mifepristone	3-oxo-Delta(4) steroid; acetylenic compound; tertiary amino compound	abortifacient; contraceptive drug; hormone antagonist; synthetic oral contraceptive	low
carmoxirole	indolecarboxylic acid; tertiary amino compound; tetrahydropyridine	antihypertensive agent; dopamine agonist; platelet aggregation inhibitor	low
naxagolide	organic heterotricyclic compound; phenols; tertiary amino compound	anticonvulsant; antiparkinson drug; dopamine agonist	low
tiagabine	beta-amino acid; piperidinemonocarboxylic acid; tertiary amino compound; thiophenes	anticonvulsant; GABA reuptake inhibitor	low
eliprodil	monochlorobenzenes; monofluorobenzenes; piperidines; secondary alcohol; tertiary amino compound		low
irinotecan	carbamate ester; delta-lactone; N-acylpiperidine; pyranoindolizinoquinoline; ring assembly; tertiary alcohol; tertiary amino compound	antineoplastic agent; apoptosis inducer; EC 5.99.1.2 (DNA topoisomerase) inhibitor; prodrug	low
carfentanil	methyl ester; piperidines; tertiary amino compound; tertiary carboxamide	mu-opioid receptor agonist; opioid analgesic; tranquilizing drug	low
acridine orange	aminoacridines; aromatic amine; tertiary amino compound	fluorochrome; histological dye	low
tenocyclidine	piperidines; tertiary amino compound; thiophenes	central nervous system stimulant; hallucinogen; neuroprotective agent; NMDA receptor antagonist	low
plerixafor	azacycloalkane; azamacrocycle; benzenes; crown amine; secondary amino compound; tertiary amino compound	anti-HIV agent; antineoplastic agent; C-X-C chemokine receptor type 4 antagonist; immunological adjuvant	low
nile red	aromatic amine; cyclic ketone; organic heterotetracyclic compound; tertiary amino compound	fluorochrome; histological dye	low
cephalotaxine	benzazepine alkaloid fundamental parent; benzazepine alkaloid; cyclic acetal; enol ether; organic heteropentacyclic compound; secondary alcohol; tertiary amino compound		low
4-(diethylamino)benzaldehyde	aromatic amine; benzaldehydes; tertiary amino compound	EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor	low
propildazine	dialkylarylamine; tertiary amino compound		low
tubulosine	beta-carbolines; isoquinoline alkaloid; isoquinolines; phenols; secondary amino compound; tertiary amino compound		low
voacamine	alkaloid ester; methyl ester; monoterpenoid indole alkaloid; organic heteropentacyclic compound; tertiary amino compound	angiogenesis inhibitor; antineoplastic agent; plant metabolite	low
rivastigmine	carbamate ester; tertiary amino compound	cholinergic drug; EC 3.1.1.8 (cholinesterase) inhibitor; neuroprotective agent	low
dimethylformamide-dimethylacetal	acetal; tertiary amino compound	chromatographic reagent	low
n-(3-(dimethylamino)propyl)methacrylamide	tertiary amino compound		low
n,n-diisopropylethylamine	tertiary amino compound		low
spiroxamine	dioxolane; spiroketal; tertiary amino compound	antifungal agrochemical; environmental contaminant; sterol biosynthesis inhibitor; xenobiotic	low
mor-14	hydroxypiperidine; piperidine alkaloid; tertiary amino compound	anti-HIV agent; cardioprotective agent; EC 3.2.1.20 (alpha-glucosidase) inhibitor; plant metabolite	low
ecgonine methyl ester	methyl ester; tertiary amino compound; tropane alkaloid	analgesic; central nervous system depressant; metabolite; mouse metabolite; opioid analgesic; peripheral nervous system drug	low
ecteinascidin 743	acetate ester; azaspiro compound; bridged compound; hemiaminal; isoquinoline alkaloid; lactone; organic heteropolycyclic compound; organic sulfide; oxaspiro compound; polyphenol; tertiary amino compound	alkylating agent; angiogenesis modulating agent; anti-inflammatory agent; antineoplastic agent; marine metabolite	low
aporphine	aporphine alkaloid; isoquinoline alkaloid fundamental parent; tertiary amino compound		low
efonidipine	C-nitro compound; carboxylic ester; dihydropyridine; tertiary amino compound		low
n-(4-(7-diethylamino-4-methylcoumarin-3-yl)phenyl)maleimide	benzenes; coumarins; maleimides; tertiary amino compound	fluorescent dye	low
lofentanil	methyl ester; piperidines; tertiary amino compound; tertiary carboxamide	mu-opioid receptor agonist; opioid analgesic	low
1-(1-(2-benzo(b)thienyl)cyclohexyl)piperidine	1-benzothiophenes; piperidines; tertiary amino compound	dopamine uptake inhibitor	low
desvenlafaxine	cyclohexanols; phenols; tertiary amino compound	antidepressant; drug metabolite; marine xenobiotic metabolite	low
xaliproden	(trifluoromethyl)benzenes; naphthalenes; tertiary amino compound; tetrahydropyridine	serotonergic agonist	low
ulipristal acetate	20-oxo steroid; 3-oxo-Delta(4) steroid; acetate ester; steroid ester; tertiary amino compound	contraceptive drug; progesterone receptor modulator; progestin	low
sr 57227a	dialkylarylamine; tertiary amino compound		low
2,8-dinitroimipramine	C-nitro compound; dibenzoazepine; tertiary amino compound		low
sk&f 83959	benzazepine; catechols; organochlorine compound; tertiary amino compound	dopamine agonist	low
5,6-didehydrosparteine	organic heterotetracyclic compound; quinolizidine alkaloid; tertiary amino compound	human xenobiotic metabolite	low
stephenanthrine	cyclic acetal; organic heterotetracyclic compound; tertiary amino compound		low
hydromethylthionine	aromatic amine; phenothiazines; tertiary amino compound	bacterial xenobiotic metabolite; fluorochrome; mouse metabolite; rat metabolite	low
nbi 27914	dialkylarylamine; tertiary amino compound		low
top 53	furonaphthodioxole; gamma-lactone; organic heterotetracyclic compound; phenols; tertiary amino compound	antineoplastic agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor	low
antalarmin	pyrrolopyrimidine; tertiary amino compound	corticotropin-releasing factor receptor antagonist	low
alpha-putrescinylthymine	N-substituted putrescine; pyrimidine nucleobase; pyrimidone; secondary amino compound; tertiary amino compound		low
l 778,123	imidazoles; monochlorobenzenes; nitrile; piperazinone; tertiary amino compound	antineoplastic agent; EC 2.5.1.58 (protein farnesyltransferase) inhibitor; EC 2.5.1.59 (protein geranylgeranyltransferase type I) inhibitor	low
vincaleukoblastine	acetate ester; indole alkaloid fundamental parent; methyl ester; organic heteropentacyclic compound; organic heterotetracyclic compound; tertiary alcohol; tertiary amino compound; vinca alkaloid	antineoplastic agent; immunosuppressive agent; microtubule-destabilising agent; plant metabolite	low
azaleucine	alanine derivative; leucine derivative; non-proteinogenic alpha-amino acid; tertiary amino compound		low
nsc 23766	aminopyrimidine; aminoquinoline; primary amino compound; secondary amino compound; tertiary amino compound	antiviral agent; apoptosis inducer; EC 3.6.5.2 (small monomeric GTPase) inhibitor; muscarinic antagonist	low
gant 61	aminal; dialkylarylamine; pyridines; substituted aniline; tertiary amino compound	antineoplastic agent; apoptosis inducer; glioma-associated oncogene inhibitor; Hedgehog signaling pathway inhibitor	low
conessine	steroid alkaloid; tertiary amino compound	antibacterial agent; antimalarial; H3-receptor antagonist; plant metabolite	low
deltaline	acetate ester; cyclic acetal; diterpene alkaloid; organic polycyclic compound; tertiary alcohol; tertiary amino compound		low
oxyacanthine	bisbenzylisoquinoline alkaloid; isoquinolines; macrocycle; phenols; tertiary amino compound		low
ergonovine	ergot alkaloid; monocarboxylic acid amide; organic heterotetracyclic compound; primary alcohol; secondary amino compound; tertiary amino compound	diagnostic agent; fungal metabolite; oxytocic; toxin	low
colforsin daropate	acetate ester; carboxylic ester; cyclic ketone; diol; organic heterotricyclic compound; tertiary amino compound	adenylate cyclase agonist; antihypertensive agent; cardiotonic drug; vasodilator agent	low
cocaine	benzoate ester; methyl ester; tertiary amino compound; tropane alkaloid	adrenergic uptake inhibitor; central nervous system stimulant; dopamine uptake inhibitor; environmental contaminant; local anaesthetic; mouse metabolite; plant metabolite; serotonin uptake inhibitor; sodium channel blocker; sympathomimetic agent; vasoconstrictor agent; xenobiotic	low
afimoxifene	phenols; tertiary amino compound	antineoplastic agent; estrogen receptor antagonist; metabolite	low
n-nonyl-1-deoxynojirimycin	hydroxypiperidine; tertiary amino compound	antiviral agent; EC 3.2.1.20 (alpha-glucosidase) inhibitor; EC 3.2.1.45 (glucosylceramidase) inhibitor	low
3-(4-chlorophenyl)-6-(1-pyrrolidinyl)-1,2,4,5-tetrazine	dialkylarylamine; tertiary amino compound		low
n-methylproline	L-alpha-amino acid zwitterion; L-proline derivative; tertiary amino compound	human metabolite; plant metabolite	low
5-[3-(dimethylamino)phenyl]-N-methyl-1,3,4-thiadiazol-2-amine	dialkylarylamine; tertiary amino compound		low
N4-(2-furanylmethyl)-N2-(3-methylphenyl)-6-(4-morpholinyl)-1,3,5-triazine-2,4-diamine	dialkylarylamine; tertiary amino compound		low
7-(2-methyl-2,3-dihydroindol-1-yl)-3-(phenylmethyl)triazolo[4,5-d]pyrimidine	aromatic amine; tertiary amino compound		low
tiamulin	carbotricyclic compound; carboxylic ester; cyclic ketone; organic sulfide; secondary alcohol; semisynthetic derivative; tertiary amino compound; tetracyclic diterpenoid	antibacterial drug	low
2-amino-4-(cyanomethyl)-6-(N-methylanilino)pyridine-3,5-dicarbonitrile	aromatic amine; tertiary amino compound		low
N-[4-(diethylamino)phenyl]-N'-phenylurea	dialkylarylamine; tertiary amino compound		low
4-bromo-2-phenyl-5-(1-piperidinyl)-3-pyridazinone	dialkylarylamine; tertiary amino compound		low
N4,N4-dimethyl-N1-(4-nitro-1,1-dioxo-2,5-dihydrothiophen-3-yl)benzene-1,4-diamine	dialkylarylamine; tertiary amino compound		low
N-methyl-2-(4-methylphenyl)-N-(1-methylpiperidin-4-yl)quinazolin-4-amine	piperidines; quinazolines; tertiary amino compound; toluenes		low
4-(2,3-dihydro-1H-indol-1-yl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine	aromatic amine; tertiary amino compound		low
4-[methyl-(4-thiophen-2-yl-2-thiazolyl)amino]phenol	aromatic amine; tertiary amino compound		low
4-[[4-bromo-5-(4-morpholinyl)-2-furanyl]methylideneamino]phenol	dialkylarylamine; tertiary amino compound		low
4-chloro-5-(dimethylamino)-2-(4-methylphenyl)-3-pyridazinone	dialkylarylamine; tertiary amino compound		low
N,N-dibutyl-2-(pyridin-4-yl)quinazolin-4-amine	pyridines; quinazolines; tertiary amino compound		low
2-[5-(4-chlorophenyl)-1,3,5-dithiazinan-2-ylidene]-2-diethoxyphosphorylacetonitrile	dialkylarylamine; tertiary amino compound		low
2-[[4-(4-chloroanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol	dialkylarylamine; tertiary amino compound		low
2-chloro-N-[4-(N-propan-2-ylanilino)phenyl]acetamide	aromatic amine; tertiary amino compound		low
tamoxifen	stilbenoid; tertiary amino compound	angiogenesis inhibitor; antineoplastic agent; bone density conservation agent; EC 1.2.3.1 (aldehyde oxidase) inhibitor; EC 2.7.11.13 (protein kinase C) inhibitor; estrogen antagonist; estrogen receptor antagonist; estrogen receptor modulator	low
3-(1-pyrrolidinyl)-5-(trifluoromethyl)pyridine-2-carbothioamide	dialkylarylamine; tertiary amino compound		low
wiskostatin	carbazoles; organobromine compound; secondary alcohol; tertiary amino compound		low
2-[[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]thio]acetic acid	dialkylarylamine; tertiary amino compound		low
3-(4-ethyl-1-piperazinyl)-5-methylpyridazino[3,4-b][1,4]benzoxazine	aromatic amine; tertiary amino compound		low
4-(5,6-diphenyl-1,2,4-triazin-3-yl)morpholine	dialkylarylamine; tertiary amino compound		low
3-[[5,5-dimethyl-3-(4-morpholinyl)-1-cyclohex-2-enylidene]amino]-N,N-dimethylaniline	dialkylarylamine; tertiary amino compound		low
ranitidine	C-nitro compound; furans; organic sulfide; tertiary amino compound	anti-ulcer drug; drug allergen; environmental contaminant; H2-receptor antagonist; xenobiotic	low
stenusin	piperidine alkaloid; tertiary amino compound		low
dasatinib	1,3-thiazoles; aminopyrimidine; monocarboxylic acid amide; N-(2-hydroxyethyl)piperazine; N-arylpiperazine; organochlorine compound; secondary amino compound; tertiary amino compound	anticoronaviral agent; antineoplastic agent; tyrosine kinase inhibitor	low
noribogaine	monoterpenoid indole alkaloid; organic heteropentacyclic compound; secondary amino compound; tertiary amino compound	kappa-opioid receptor agonist; NMDA receptor antagonist; psychotropic drug; serotonin uptake inhibitor	low
2-[[4-(3-methylanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol	dialkylarylamine; tertiary amino compound		low
2-(N-ethylanilino)-4-thieno[3,2-d][1,3]thiazinone	aromatic amine; tertiary amino compound		low
N-[3-(N-ethylanilino)propyl]-2,4-dimethyl-6-oxo-3-pyrancarboxamide	dialkylarylamine; tertiary amino compound		low
5-(1-azepanyl)-1,3,4-thiadiazol-2-amine	dialkylarylamine; tertiary amino compound		low
3-(5-chloro-2-methylphenyl)-6-(2,6-dimethyl-4-morpholinyl)-1H-pyrimidine-2,4-dione	dialkylarylamine; tertiary amino compound		low
N4-ethyl-N6,1,2-trimethyl-N4-phenylpyrimidin-1-ium-4,6-diamine	aromatic amine; tertiary amino compound		low
clopidogrel carboxylic acid	monocarboxylic acid; monochlorobenzenes; tertiary amino compound; thienopyridine	drug metabolite; marine xenobiotic metabolite	low
LY-310762	aromatic ketone; monofluorobenzenes; oxindoles; piperidines; tertiary amino compound	receptor modulator; serotonergic antagonist	low
ly 367265	dihydropyridine; fluoroindole; tertiary amino compound; thiadiazoloquinoline	antidepressant; geroprotector; serotonergic antagonist; serotonin uptake inhibitor	low
N-(1-benzylpiperidin-4-yl)-2-(pyridin-3-yl)quinazolin-4-amine	aromatic amine; piperidines; pyridines; quinazolines; secondary amino compound; tertiary amino compound		low
3-[4-(dimethylamino)phenyl]-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide	dialkylarylamine; tertiary amino compound		low
mycophenolate mofetil	carboxylic ester; ether; gamma-lactone; phenols; tertiary amino compound	anticoronaviral agent; EC 1.1.1.205 (IMP dehydrogenase) inhibitor; immunosuppressive agent; prodrug	low
cassaine	enoate ester; organic hydroxy compound; tertiary amino compound; tricyclic diterpenoid	antihypertensive agent; cardiotonic drug; EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor; local anaesthetic; plant metabolite; poison	low
josamycin	acetate ester; aldehyde; disaccharide derivative; glycoside; macrolide antibiotic; tertiary alcohol; tertiary amino compound	antibacterial drug; metabolite	low
acetylspiramycin	acetate ester; aldehyde; disaccharide derivative; ether; macrolide; tertiary amino compound	antibacterial drug; antimicrobial agent; bacterial metabolite	low
n,n-dimethylsphingenine	aminodiol; sphingoid; tertiary amino compound	EC 2.7.1.91 (sphingosine kinase) inhibitor; metabolite	low
alvocidib	dihydroxyflavone; hydroxypiperidine; monochlorobenzenes; tertiary amino compound	antineoplastic agent; antirheumatic drug; apoptosis inducer; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor	low
17-(dimethylaminoethylamino)-17-demethoxygeldanamycin	1,4-benzoquinones; ansamycin; carbamate ester; secondary amino compound; tertiary amino compound	Hsp90 inhibitor	low
morphine	morphinane alkaloid; organic heteropentacyclic compound; tertiary amino compound	anaesthetic; drug allergen; environmental contaminant; geroprotector; mu-opioid receptor agonist; opioid analgesic; plant metabolite; vasodilator agent; xenobiotic	low
kn 93	monochlorobenzenes; monomethoxybenzene; primary alcohol; sulfonamide; tertiary amino compound	EC 2.7.11.17 (Ca(2+)/calmodulin-dependent protein kinase) inhibitor; geroprotector	low
su 11652	olefinic compound; organochlorine compound; oxindoles; pyrrolecarboxamide; tertiary amino compound	EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; EC 3.1.4.12 (sphingomyelin phosphodiesterase) inhibitor	low
catharanthine	alkaloid ester; bridged compound; methyl ester; monoterpenoid indole alkaloid; organic heteropentacyclic compound; tertiary amino compound		low
oripavine	ether; morphinane alkaloid; organic heteropentacyclic compound; organic hydroxy compound; tertiary amino compound	bacterial xenobiotic metabolite; opioid analgesic	low
cinanserin	aryl sulfide; cinnamamides; secondary carboxamide; tertiary amino compound	anticoronaviral agent; antiviral agent; EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor	low
7-hydroxy-2-(n-n-propyl-n-(3-iodo-2'-propenyl)-amino)tetralin	organoiodine compound; phenols; tertiary amino compound; tetralins	dopamine agonist	low
sdz eaa 494	monocarboxylic acid; olefinic compound; phosphonic acids; piperazinecarboxylic acid; tertiary amino compound	anticonvulsant; neuroprotective agent; NMDA receptor antagonist	low
demycarosylturimycin h	aldehyde; disaccharide derivative; ether; macrolide; tertiary amino compound	antibacterial drug; antimicrobial agent; bacterial metabolite	low
ro 25-6981	benzenes; phenols; piperidines; secondary alcohol; tertiary amino compound	anticonvulsant; antidepressant; neuroprotective agent; NMDA receptor antagonist	low
eaa-090	dialkylarylamine; tertiary amino compound		low
prasugrel	acetate ester; cyclopropanes; ketone; monofluorobenzenes; tertiary amino compound; thienopyridine		low
muromonab-cd3	alkaloid; macrocycle; organic heteropentacyclic compound; organonitrogen heterocyclic compound; oxacycle; tertiary amino compound	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; IP3 receptor antagonist; marine metabolite	low
px-866	acetate ester; delta-lactone; organic heterotetracyclic compound; tertiary amino compound	EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor	low
selexipag	aromatic amine; ether; monocarboxylic acid amide; N-sulfonylcarboxamide; pyrazines; tertiary amino compound	orphan drug; platelet aggregation inhibitor; prodrug; prostacyclin receptor agonist; vasodilator agent	low
tofacitinib	N-acylpiperidine; nitrile; pyrrolopyrimidine; tertiary amino compound	antirheumatic drug; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor	low
mre 269	aromatic amine; ether; monocarboxylic acid; pyrazines; sulfonamide; tertiary amino compound	drug metabolite; orphan drug; platelet aggregation inhibitor; prostacyclin receptor agonist; vasodilator agent	low
pateamine a	1,3-thiazoles; macrodiolide; olefinic compound; primary amino compound; tertiary amino compound	antineoplastic agent; antiviral agent; eukaryotic initiation factor 4F inhibitor; marine metabolite	low
edoxaban	chloropyridine; monocarboxylic acid amide; tertiary amino compound; thiazolopyridine	anticoagulant; EC 3.4.21.6 (coagulation factor Xa) inhibitor; platelet aggregation inhibitor	low
akuammicine	methyl ester; monoterpenoid indole alkaloid; organic heteropentacyclic compound; tertiary amino compound	plant metabolite	low
azd 1152	anilide; monoalkyl phosphate; monofluorobenzenes; pyrazoles; quinazolines; secondary amino compound; secondary carboxamide; tertiary amino compound	antineoplastic agent; Aurora kinase inhibitor; prodrug	low
pf 00299804	enamide; monochlorobenzenes; monofluorobenzenes; piperidines; quinazolines; secondary amino compound; secondary carboxamide; tertiary amino compound	antineoplastic agent; epidermal growth factor receptor antagonist	low
sarpagine	indole alkaloid; phenols; primary alcohol; secondary amino compound; tertiary amino compound		low
5,7-dihydroxy-2-methyl-8-(4-(3-hydroxy-1-methyl)-piperidinyl)-4h-1-benzopyran-4-one	alkaloid; chromones; hydroxypiperidine; resorcinols; tertiary amino compound	anti-inflammatory agent; anti-ulcer drug; anticholesteremic drug; antileishmanial agent; antineoplastic agent; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor; fungal metabolite; plant metabolite	low
azd 1152-hqpa	anilide; monofluorobenzenes; primary alcohol; pyrazoles; quinazolines; secondary amino compound; secondary carboxamide; tertiary amino compound	antineoplastic agent; Aurora kinase inhibitor	low
flupyradifurone	butenolide; enamine; monochloropyridine; organofluorine insecticide; tertiary amino compound	insecticide; nicotinic acetylcholine receptor agonist	low
alcaftadine	aldehyde; imidazobenzazepine; piperidines; tertiary amino compound	anti-allergic agent; H1-receptor antagonist	low
benzoylaconine	benzoate ester; bridged compound; diterpene alkaloid; organic heteropolycyclic compound; polyether; secondary alcohol; tertiary alcohol; tertiary amino compound; tetrol	phytotoxin; plant metabolite	low
deoxyaconitine	acetate ester; benzoate ester; bridged compound; diol; diterpene alkaloid; organic heteropolycyclic compound; polyether; secondary alcohol; tertiary amino compound	plant metabolite	low
2-[[4-(4-methylanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol	dialkylarylamine; tertiary amino compound		low
2-[[4-(2-chloroanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol	dialkylarylamine; tertiary amino compound		low
2-[[4-(2-hydroxyethylamino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]phenol	dialkylarylamine; tertiary amino compound		low
vindolinine	methyl ester; monoterpenoid indole alkaloid; organic heteropentacyclic compound; tertiary amino compound	plant metabolite	low
tenovin-6	monocarboxylic acid amide; tertiary amino compound; thioureas	antineoplastic agent; p53 activator; Sir2 inhibitor	low
benzoylmesaconine	benzoate ester; bridged compound; diterpene alkaloid; organic heteropolycyclic compound; polyether; secondary alcohol; tertiary alcohol; tertiary amino compound; tetrol	analgesic; antiinfective agent; plant metabolite	low
sch772984	biaryl; indazoles; N-acylpiperazine; N-alkylpyrrolidine; N-arylpiperazine; pyridines; pyrimidines; pyrrolidinecarboxamide; secondary carboxamide; tertiary amino compound; tertiary carboxamide	analgesic; antineoplastic agent; apoptosis inducer; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor	low
N-[[(2R,3S)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylmethanesulfonamide	dialkylarylamine; tertiary amino compound		low
(2S,3R)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-6-one	dialkylarylamine; tertiary amino compound		low
N-[[(2S,3S)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N,3,5-trimethyl-4-isoxazolesulfonamide	dialkylarylamine; tertiary amino compound		low
(2S,3S)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-6-one	dialkylarylamine; tertiary amino compound		low
3-cyclohexyl-1-[[(2S,3S)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea	dialkylarylamine; tertiary amino compound		low
1-[[(2S,3S)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea	dialkylarylamine; tertiary amino compound		low
cblc137	aromatic ketone; carbazoles; methyl ketone; secondary amino compound; tertiary amino compound	antineoplastic agent; apoptosis inducer; NF-kappaB inhibitor; p53 activator	low
1-[3-[(5-bromo-2-pyridinyl)-butylamino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea	dialkylarylamine; tertiary amino compound		low
tubastatin a	hydroxamic acid; pyridoindole; tertiary amino compound	EC 3.5.1.98 (histone deacetylase) inhibitor	low
pracinostat	benzimidazole; hydroxamic acid; olefinic compound; tertiary amino compound	antimalarial; antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor	low
delgocitinib	azaspiro compound; N-acylazetidine; nitrile; pyrrolopyrimidine; tertiary amino compound; tertiary carboxamide	anti-inflammatory drug; antipsoriatic; antiseborrheic; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor	low
pf 956980	N-acylpiperidine; N-acylpyrrolidine; pyrrolopyrimidine; tertiary amino compound	EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor	low
AZD3463	aminopiperidine; aminopyrimidine; indoles; monomethoxybenzene; organochlorine compound; secondary amino compound; tertiary amino compound	antineoplastic agent; apoptosis inducer; autophagy inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
gsk2879552	benzenes; benzoic acids; cyclopropanes; monocarboxylic acid; piperidines; secondary amino compound; tertiary amino compound	antineoplastic agent; EC 1.14.99.66 (lysine-specific histone demethylase 1A) inhibitor	low
osimertinib	acrylamides; aminopyrimidine; biaryl; indoles; monomethoxybenzene; secondary amino compound; secondary carboxamide; substituted aniline; tertiary amino compound	antineoplastic agent; epidermal growth factor receptor antagonist	low
BDA-366	anthraquinone; epoxide; secondary alcohol; secondary amino compound; tertiary amino compound	antineoplastic agent; apoptosis inducer	low
5-(2-chloro-6-fluorobenzyl)-6-methyl-2-morpholinopyrimidin-4-ol	dialkylarylamine; tertiary amino compound		low
sotorasib	acrylamides; methylpyridines; monofluorobenzenes; N-acylpiperazine; phenols; pyridopyrimidine; tertiary amino compound; tertiary carboxamide	antineoplastic agent	low

Substance	Classes	Roles	Relationship Strength
protocatechuic acid	catechols; dihydroxybenzoic acid	antineoplastic agent; EC 1.1.1.25 (shikimate dehydrogenase) inhibitor; EC 1.14.11.2 (procollagen-proline dioxygenase) inhibitor; human xenobiotic metabolite; plant metabolite	low
aminolevulinic acid	4-oxo monocarboxylic acid; amino acid zwitterion; delta-amino acid	antineoplastic agent; dermatologic drug; Escherichia coli metabolite; human metabolite; mouse metabolite; photosensitizing agent; plant metabolite; prodrug; Saccharomyces cerevisiae metabolite	low
gallic acid	trihydroxybenzoic acid	antineoplastic agent; antioxidant; apoptosis inducer; astringent; cyclooxygenase 2 inhibitor; EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor; geroprotector; human xenobiotic metabolite; plant metabolite	low
perillic acid	alpha,beta-unsaturated monocarboxylic acid; cyclohexenecarboxylic acid	antineoplastic agent; human metabolite; mouse metabolite	low
pk 11195	aromatic amide; isoquinolines; monocarboxylic acid amide; monochlorobenzenes	antineoplastic agent	low
pd 173074	aromatic amine; biaryl; dimethoxybenzene; pyridopyrimidine; tertiary amino compound; ureas	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; fibroblast growth factor receptor antagonist	low
aminopropionitrile	aminopropionitrile	antineoplastic agent; antirheumatic drug; collagen cross-linking inhibitor; plant metabolite	low
5-(n,n-hexamethylene)amiloride	aromatic amine; azepanes; guanidines; monocarboxylic acid amide; organochlorine compound; pyrazines	antineoplastic agent; apoptosis inducer; odorant receptor antagonist; sodium channel blocker	low
7,8-dihydroxyflavone	dihydroxyflavone	antidepressant; antineoplastic agent; antioxidant; plant metabolite; tropomyosin-related kinase B receptor agonist	low
ro 48-8071	aromatic ether; aromatic ketone; bromobenzenes; monofluorobenzenes; olefinic compound; tertiary amino compound	antineoplastic agent; EC 5.4.99.7 (lanosterol synthase) inhibitor	low
rtki cpd	aromatic ether; monochlorobenzenes; quinazolines	antineoplastic agent; antiviral agent; epidermal growth factor receptor antagonist; geroprotector	low
alfuzosin	monocarboxylic acid amide; quinazolines; tetrahydrofuranol	alpha-adrenergic antagonist; antihypertensive agent; antineoplastic agent	low
am 251	amidopiperidine; carbohydrazide; dichlorobenzene; organoiodine compound; pyrazoles	antidepressant; antineoplastic agent; apoptosis inducer; CB1 receptor antagonist	low
am 580	amidobenzoic acid; tetralins	antineoplastic agent; retinoic acid receptor alpha/beta agonist	low
aminoglutethimide	dicarboximide; piperidones; substituted aniline	adrenergic agent; anticonvulsant; antineoplastic agent; EC 1.14.14.14 (aromatase) inhibitor	low
amsacrine	acridines; aromatic ether; sulfonamide	antineoplastic agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor	low
anastrozole	nitrile; triazoles	antineoplastic agent; EC 1.14.14.14 (aromatase) inhibitor	low
azathioprine	aryl sulfide; C-nitro compound; imidazoles; thiopurine	antimetabolite; antineoplastic agent; carcinogenic agent; DNA synthesis inhibitor; hepatotoxic agent; immunosuppressive agent; prodrug	low
azelaic acid	alpha,omega-dicarboxylic acid; dicarboxylic fatty acid	antibacterial agent; antineoplastic agent; dermatologic drug; plant metabolite	low
berberine	alkaloid antibiotic; berberine alkaloid; botanical anti-fungal agent; organic heteropentacyclic compound	antilipemic drug; antineoplastic agent; antioxidant; EC 1.1.1.141 [15-hydroxyprostaglandin dehydrogenase (NAD(+))] inhibitor; EC 1.1.1.21 (aldehyde reductase) inhibitor; EC 1.13.11.52 (indoleamine 2,3-dioxygenase) inhibitor; EC 1.21.3.3 (reticuline oxidase) inhibitor; EC 2.1.1.116 [3'-hydroxy-N-methyl-(S)-coclaurine 4'-O-methyltransferase] inhibitor; EC 2.1.1.122 [(S)-tetrahydroprotoberberine N-methyltransferase] inhibitor; EC 2.7.11.10 (IkappaB kinase) inhibitor; EC 3.1.1.4 (phospholipase A2) inhibitor; EC 3.1.1.7 (acetylcholinesterase) inhibitor; EC 3.1.1.8 (cholinesterase) inhibitor; EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor; EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; geroprotector; hypoglycemic agent; metabolite; potassium channel blocker	low
buformin	biguanides	antineoplastic agent; antiviral agent; geroprotector; hypoglycemic agent; radiosensitizing agent	low
busulfan	methanesulfonate ester	alkylating agent; antineoplastic agent; carcinogenic agent; insect sterilant; teratogenic agent	low
camostat	benzoate ester; carboxylic ester; diester; guanidines; tertiary carboxamide	anti-inflammatory agent; anticoronaviral agent; antifibrinolytic drug; antihypertensive agent; antineoplastic agent; antiviral agent; serine protease inhibitor	low
carmustine	N-nitrosoureas; organochlorine compound	alkylating agent; antineoplastic agent	low
cgs 15943	aromatic amine; biaryl; furans; organochlorine compound; primary amino compound; quinazolines; triazoloquinazoline	adenosine A1 receptor antagonist; adenosine A2A receptor antagonist; antineoplastic agent; central nervous system stimulant	low
chelerythrine	benzophenanthridine alkaloid; organic cation	antibacterial agent; antineoplastic agent; EC 2.7.11.13 (protein kinase C) inhibitor	low
chlorambucil	aromatic amine; monocarboxylic acid; nitrogen mustard; organochlorine compound; tertiary amino compound	alkylating agent; antineoplastic agent; carcinogenic agent; drug allergen; immunosuppressive agent	low
ci 994	acetamides; benzamides; substituted aniline	antineoplastic agent; EC 3.5.1.98 (histone deacetylase) inhibitor	low
ciglitazone	aromatic ether; thiazolidinone	antineoplastic agent; insulin-sensitizing drug	low
cl 387785	bromobenzenes; quinazolines; secondary carboxamide; ynamide	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; epidermal growth factor receptor antagonist	low
clioquinol	monohydroxyquinoline; organochlorine compound; organoiodine compound	antibacterial agent; antifungal agent; antimicrobial agent; antineoplastic agent; antiprotozoal drug; chelator; copper chelator	low
clofibric acid	aromatic ether; monocarboxylic acid; monochlorobenzenes	anticholesteremic drug; antilipemic drug; antineoplastic agent; herbicide; marine xenobiotic metabolite; PPARalpha agonist	low
dacarbazine	imidazoles; monocarboxylic acid amide; triazene derivative	alkylating agent; antineoplastic agent; carcinogenic agent; prodrug	low
dequalinium	quinolinium ion	antifungal agent; antineoplastic agent; antiseptic drug; mitochondrial NADH:ubiquinone reductase inhibitor	low
3,3'-diindolylmethane	indoles	antineoplastic agent; P450 inhibitor	low
disulfiram	organic disulfide; organosulfur acaricide	angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor; EC 3.1.1.1 (carboxylesterase) inhibitor; EC 3.1.1.8 (cholinesterase) inhibitor; EC 5.99.1.2 (DNA topoisomerase) inhibitor; ferroptosis inducer; fungicide; NF-kappaB inhibitor	low
doxazosin	aromatic amine; benzodioxine; monocarboxylic acid amide; N-acylpiperazine; N-arylpiperazine; quinazolines	alpha-adrenergic antagonist; antihyperplasia drug; antihypertensive agent; antineoplastic agent; vasodilator agent	low
ebselen	benzoselenazole	anti-inflammatory drug; antibacterial agent; anticoronaviral agent; antifungal agent; antineoplastic agent; antioxidant; apoptosis inducer; EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor; EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor; EC 1.3.1.8 [acyl-CoA dehydrogenase (NADP(+))] inhibitor; EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor; EC 2.5.1.7 (UDP-N-acetylglucosamine 1-carboxyvinyltransferase) inhibitor; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; EC 3.1.3.25 (inositol-phosphate phosphatase) inhibitor; EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor; EC 3.5.4.1 (cytosine deaminase) inhibitor; EC 5.1.3.2 (UDP-glucose 4-epimerase) inhibitor; enzyme mimic; ferroptosis inhibitor; genotoxin; hepatoprotective agent; neuroprotective agent; radical scavenger	low
ellipticine	indole alkaloid; organic heterotetracyclic compound; organonitrogen heterocyclic compound; polycyclic heteroarene	antineoplastic agent; plant metabolite	low
embelin	dihydroxy-1,4-benzoquinones	antimicrobial agent; antineoplastic agent; hepatitis C protease inhibitor; plant metabolite	low
emodin	trihydroxyanthraquinone	antineoplastic agent; laxative; plant metabolite; tyrosine kinase inhibitor	low
etanidazole	C-nitro compound; imidazoles; monocarboxylic acid amide	alkylating agent; antineoplastic agent; prodrug; radiosensitizing agent	low
etidronate	1,1-bis(phosphonic acid)	antineoplastic agent; bone density conservation agent; chelator	low
fluorouracil	nucleobase analogue; organofluorine compound	antimetabolite; antineoplastic agent; environmental contaminant; immunosuppressive agent; radiosensitizing agent; xenobiotic	low
flutamide	(trifluoromethyl)benzenes; monocarboxylic acid amide	androgen antagonist; antineoplastic agent	low
miltefosine	phosphocholines; phospholipid	anti-inflammatory agent; anticoronaviral agent; antifungal agent; antineoplastic agent; antiprotozoal drug; apoptosis inducer; immunomodulator; protein kinase inhibitor	low
beta-thujaplicin	cyclic ketone; enol; monoterpenoid	antibacterial agent; antifungal agent; antineoplastic agent; antiplasmodial drug; plant metabolite	low
hydroxyurea	one-carbon compound; ureas	antimetabolite; antimitotic; antineoplastic agent; DNA synthesis inhibitor; EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor; genotoxin; immunomodulator; radical scavenger; teratogenic agent	low
ifosfamide	ifosfamides	alkylating agent; antineoplastic agent; environmental contaminant; immunosuppressive agent; xenobiotic	low
indole-3-carbinol	indolyl alcohol	antineoplastic agent; plant metabolite	low
beta-lapachone	benzochromenone; orthoquinones	anti-inflammatory agent; antineoplastic agent; plant metabolite	low
leflunomide	(trifluoromethyl)benzenes; isoxazoles; monocarboxylic acid amide	antineoplastic agent; antiparasitic agent; EC 1.3.98.1 [dihydroorotate oxidase (fumarate)] inhibitor; EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor; hepatotoxic agent; immunosuppressive agent; non-steroidal anti-inflammatory drug; prodrug; pyrimidine synthesis inhibitor; tyrosine kinase inhibitor	low
letrozole	nitrile; triazoles	antineoplastic agent; EC 1.14.14.14 (aromatase) inhibitor	low
lomustine	N-nitrosoureas; organochlorine compound	alkylating agent; antineoplastic agent	low
6-anilino-5,8-quinolinedione	aminoquinoline; aromatic amine; p-quinones; quinolone	antineoplastic agent; EC 4.6.1.2 (guanylate cyclase) inhibitor	low
4-(dimethylamino)-n-(7-(hydroxyamino)-7-oxoheptyl)benzamide	benzamides; hydroxamic acid; secondary carboxamide; tertiary amino compound	antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor	low
meclofenamic acid	aminobenzoic acid; organochlorine compound; secondary amino compound	analgesic; anticonvulsant; antineoplastic agent; antipyretic; antirheumatic drug; EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-steroidal anti-inflammatory drug	low
vitamin k 3	1,4-naphthoquinones; vitamin K	angiogenesis inhibitor; antineoplastic agent; EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor; human urinary metabolite; nutraceutical	low
methoxsalen	aromatic ether; psoralens	antineoplastic agent; cross-linking reagent; dermatologic drug; photosensitizing agent; plant metabolite	low
nocodazole	aromatic ketone; benzimidazoles; carbamate ester; thiophenes	antimitotic; antineoplastic agent; microtubule-destabilising agent; tubulin modulator	low
midazolam	imidazobenzodiazepine; monofluorobenzenes; organochlorine compound	anticonvulsant; antineoplastic agent; anxiolytic drug; apoptosis inducer; central nervous system depressant; GABAA receptor agonist; general anaesthetic; muscle relaxant; sedative	low
mitoxantrone	dihydroxyanthraquinone	analgesic; antineoplastic agent	low
entinostat	benzamides; carbamate ester; primary amino compound; pyridines; substituted aniline	antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor	low
n(1), n(12)-diethylspermine	polyazaalkane; secondary amino compound; substituted spermine; tetramine	antineoplastic agent	low
nilutamide	(trifluoromethyl)benzenes; C-nitro compound; imidazolidinone	androgen antagonist; antineoplastic agent	low
nortriptyline	organic tricyclic compound; secondary amine	adrenergic uptake inhibitor; analgesic; antidepressant; antineoplastic agent; apoptosis inducer; drug metabolite	low
n-(2-cyclohexyloxy-4-nitrophenyl)methanesulfonamide	aromatic ether; C-nitro compound; sulfonamide	antineoplastic agent; cyclooxygenase 2 inhibitor	low
oxyphenbutazone	phenols; pyrazolidines	antimicrobial agent; antineoplastic agent; antipyretic; drug metabolite; gout suppressant; non-narcotic analgesic; non-steroidal anti-inflammatory drug; xenobiotic metabolite	low
pd 158780	aromatic amine; bromobenzenes; diamine; pyridopyrimidine; secondary amino compound	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
4-phenylbutyric acid	monocarboxylic acid	antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor; prodrug	low
oxophenylarsine	arsine oxides	antineoplastic agent; apoptosis inducer; EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor	low
phloretin	dihydrochalcones	antineoplastic agent; plant metabolite	low
pipobroman	N-acylpiperazine; organobromine compound; tertiary carboxamide	alkylating agent; antineoplastic agent	low
pj-34	phenanthridines; secondary carboxamide; tertiary amino compound	angiogenesis inhibitor; anti-inflammatory agent; antiatherosclerotic agent; antineoplastic agent; apoptosis inducer; cardioprotective agent; EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor; neuroprotective agent	low
procarbazine	benzamides; hydrazines	antineoplastic agent	low
salicylsalicylic acid	benzoate ester; benzoic acids; phenols; salicylates	antineoplastic agent; antirheumatic drug; EC 3.5.2.6 (beta-lactamase) inhibitor; hypoglycemic agent; non-narcotic analgesic; non-steroidal anti-inflammatory drug; prodrug	low
semustine	N-nitrosoureas; organochlorine compound	alkylating agent; antineoplastic agent; carcinogenic agent	low
imatinib	aromatic amine; benzamides; N-methylpiperazine; pyridines; pyrimidines	antineoplastic agent; apoptosis inducer; tyrosine kinase inhibitor	low
streptonigrin	pyridines; quinolone	antimicrobial agent; antineoplastic agent	low
SU6656	oxindoles; sulfonamide	antineoplastic agent; Aurora kinase inhibitor; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor	low
vorinostat	dicarboxylic acid diamide; hydroxamic acid	antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor	low
sulforaphane	isothiocyanate; sulfoxide	antineoplastic agent; antioxidant; EC 3.5.1.98 (histone deacetylase) inhibitor; plant metabolite	low
suramin	naphthalenesulfonic acid; phenylureas; secondary carboxamide	angiogenesis inhibitor; antinematodal drug; antineoplastic agent; apoptosis inhibitor; EC 2.7.11.13 (protein kinase C) inhibitor; GABA antagonist; GABA-gated chloride channel antagonist; purinergic receptor P2 antagonist; ryanodine receptor agonist; trypanocidal drug	low
temozolomide	imidazotetrazine; monocarboxylic acid amide; triazene derivative	alkylating agent; antineoplastic agent; prodrug	low
terazosin	furans; piperazines; primary amino compound; quinazolines	alpha-adrenergic antagonist; antihypertensive agent; antineoplastic agent	low
2,2'-thiodiethanol	aliphatic sulfide; diol	antineoplastic agent; antioxidant; metabolite; solvent	low
tilorone	aromatic ether; diether; fluoren-9-ones; tertiary amino compound	anti-inflammatory agent; antineoplastic agent; antiviral agent; interferon inducer; nicotinic acetylcholine receptor agonist	low
troglitazone	chromanes; thiazolidinone	anticoagulant; anticonvulsant; antineoplastic agent; antioxidant; EC 6.2.1.3 (long-chain-fatty-acid--CoA ligase) inhibitor; ferroptosis inhibitor; hypoglycemic agent; platelet aggregation inhibitor; vasodilator agent	low
3-(5'-hydroxymethyl-2'-furyl)-1-benzylindazole	aromatic primary alcohol; furans; indazoles	antineoplastic agent; apoptosis inducer; platelet aggregation inhibitor; soluble guanylate cyclase activator; vasodilator agent	low
mitomycin	mitomycin	alkylating agent; antineoplastic agent	low
prednisolone	11beta-hydroxy steroid; 17alpha-hydroxy steroid; 20-oxo steroid; 21-hydroxy steroid; 3-oxo-Delta(1),Delta(4)-steroid; C21-steroid; glucocorticoid; primary alpha-hydroxy ketone; tertiary alpha-hydroxy ketone	adrenergic agent; anti-inflammatory drug; antineoplastic agent; drug metabolite; environmental contaminant; immunosuppressive agent; xenobiotic	low
floxuridine	nucleoside analogue; organofluorine compound; pyrimidine 2'-deoxyribonucleoside	antimetabolite; antineoplastic agent; antiviral drug; radiosensitizing agent	low
prednisone	11-oxo steroid; 17alpha-hydroxy steroid; 20-oxo steroid; 21-hydroxy steroid; 3-oxo-Delta(1),Delta(4)-steroid; C21-steroid; glucocorticoid; primary alpha-hydroxy ketone; tertiary alpha-hydroxy ketone	adrenergic agent; anti-inflammatory drug; antineoplastic agent; immunosuppressive agent; prodrug	low
estrone	17-oxo steroid; 3-hydroxy steroid; phenolic steroid; phenols	antineoplastic agent; bone density conservation agent; estrogen; human metabolite; mouse metabolite	low
azauridine	N-glycosyl-1,2,4-triazine	antimetabolite; antineoplastic agent; drug metabolite	low
mechlorethamine hydrochloride	hydrochloride	antineoplastic agent	low
allyl isothiocyanate	alkenyl isothiocyanate; isothiocyanate	antimicrobial agent; antineoplastic agent; apoptosis inducer; lachrymator; metabolite	low
vincristine	acetate ester; formamides; methyl ester; organic heteropentacyclic compound; organic heterotetracyclic compound; tertiary alcohol; tertiary amino compound; vinca alkaloid	antineoplastic agent; drug; microtubule-destabilising agent; plant metabolite; tubulin modulator	low
methyltestosterone	17beta-hydroxy steroid; 3-oxo-Delta(4) steroid; enone	anabolic agent; androgen; antineoplastic agent	low
dromostanolone	17beta-hydroxy steroid; 3-oxo-5alpha-steroid; anabolic androgenic steroid	anabolic agent; antineoplastic agent	low
bromodeoxyuridine	pyrimidine 2'-deoxyribonucleoside	antimetabolite; antineoplastic agent	low
tributyrin	butyrate ester; triglyceride	antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor; prodrug; protective agent	low
ethyl methanesulfonate	methanesulfonate ester	alkylating agent; antineoplastic agent; carcinogenic agent; genotoxin; mutagen; teratogenic agent	low
triaziquone	1,4-benzoquinones; aziridines	alkylating agent; antineoplastic agent	low
tubercidin	antibiotic antifungal agent; N-glycosylpyrrolopyrimidine; ribonucleoside	antimetabolite; antineoplastic agent; bacterial metabolite	low
cytarabine	beta-D-arabinoside; monosaccharide derivative; pyrimidine nucleoside	antimetabolite; antineoplastic agent; antiviral agent; immunosuppressive agent	low
trifluridine	nucleoside analogue; organofluorine compound; pyrimidine 2'-deoxyribonucleoside	antimetabolite; antineoplastic agent; antiviral drug; EC 2.1.1.45 (thymidylate synthase) inhibitor	low
medroxyprogesterone acetate	20-oxo steroid; 3-oxo-Delta(4) steroid; acetate ester; corticosteroid; steroid ester	adjuvant; androgen; antineoplastic agent; antioxidant; female contraceptive drug; inhibitor; progestin; synthetic oral contraceptive	low
fluoxymesterone	11beta-hydroxy steroid; 17beta-hydroxy steroid; 3-oxo-Delta(4) steroid; anabolic androgenic steroid; fluorinated steroid	anabolic agent; antineoplastic agent	low
rotenone	organic heteropentacyclic compound; rotenones	antineoplastic agent; metabolite; mitochondrial NADH:ubiquinone reductase inhibitor; phytogenic insecticide; piscicide; toxin	low
acetopyrrothine	acetamides; dithiolopyrrolone antibiotic	angiogenesis inhibitor; antibacterial agent; antifungal agent; antineoplastic agent; bacterial metabolite; chelator; EC 2.7.7.6 (RNA polymerase) inhibitor; marine metabolite; protein synthesis inhibitor; toxin	low
phenformin	biguanides	antineoplastic agent; geroprotector; hypoglycemic agent	low
dibenzoylmethane	aromatic ketone; beta-diketone	antimutagen; antineoplastic agent; metabolite	low
suramin sodium	organic sodium salt	angiogenesis inhibitor; antinematodal drug; antineoplastic agent; apoptosis inhibitor; EC 2.7.11.13 (protein kinase C) inhibitor; GABA antagonist; GABA-gated chloride channel antagonist; purinergic receptor P2 antagonist; ryanodine receptor agonist; trypanocidal drug	low
pyrazolanthrone	anthrapyrazole; aromatic ketone; cyclic ketone	antineoplastic agent; c-Jun N-terminal kinase inhibitor; geroprotector	low
diazooxonorleucine	amino acid zwitterion; diazo compound; ketone; non-proteinogenic L-alpha-amino acid	analgesic; antibacterial agent; antimetabolite; antineoplastic agent; antiviral agent; apoptosis inducer; bacterial metabolite; EC 2.4.2.14 (amidophosphoribosyltransferase) inhibitor; EC 3.5.1.2 (glutaminase) inhibitor; EC 6.3.4.2 [CTP synthase (glutamine hydrolyzing)] inhibitor; EC 6.3.5.1 [NAD(+) synthase (glutamine-hydrolysing)] inhibitor; EC 6.3.5.2 [GMP synthase (glutamine-hydrolysing)] inhibitor; EC 6.3.5.3 (phosphoribosylformylglycinamidine synthase) inhibitor; EC 6.3.5.4 [asparagine synthase (glutamine-hydrolysing)] inhibitor; EC 6.3.5.5 [carbamoyl-phosphate synthase (glutamine-hydrolysing)] inhibitor; glutamine antagonist	low
azacitidine	N-glycosyl-1,3,5-triazine; nucleoside analogue	antineoplastic agent	low
diazomethane	diazo compound	alkylating agent; antineoplastic agent; carcinogenic agent; poison	low
procarbazine hydrochloride	hydrochloride	antineoplastic agent	low
naphthazarin	hydroxy-1,4-naphthoquinone	acaricide; antibacterial agent; antineoplastic agent; apoptosis inducer; geroprotector; plant metabolite	low
liriodenine	alkaloid antibiotic; cyclic ketone; organic heteropentacyclic compound; oxacycle; oxoaporphine alkaloid	antifungal agent; antimicrobial agent; antineoplastic agent; EC 3.1.1.7 (acetylcholinesterase) inhibitor; EC 3.2.1.20 (alpha-glucosidase) inhibitor; metabolite	low
lucanthone	thioxanthenes	adjuvant; antineoplastic agent; EC 5.99.1.2 (DNA topoisomerase) inhibitor; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; mutagen; photosensitizing agent; prodrug; schistosomicide drug	low
plumbagin	hydroxy-1,4-naphthoquinone; phenols	anticoagulant; antineoplastic agent; immunological adjuvant; metabolite	low
aloe emodin	aromatic primary alcohol; dihydroxyanthraquinone	antineoplastic agent; plant metabolite	low
emetine	isoquinoline alkaloid; pyridoisoquinoline	antiamoebic agent; anticoronaviral agent; antiinfective agent; antimalarial; antineoplastic agent; antiprotozoal drug; antiviral agent; autophagy inhibitor; emetic; expectorant; plant metabolite; protein synthesis inhibitor	low
thymoquinone	1,4-benzoquinones	adjuvant; anti-inflammatory agent; antidepressant; antineoplastic agent; antioxidant; cardioprotective agent; plant metabolite	low
podophyllotoxin	furonaphthodioxole; lignan; organic heterotetracyclic compound	antimitotic; antineoplastic agent; keratolytic drug; microtubule-destabilising agent; plant metabolite; tubulin modulator	low
physcione	dihydroxyanthraquinone	anti-inflammatory agent; antibacterial agent; antifungal agent; antineoplastic agent; apoptosis inducer; hepatoprotective agent; metabolite	low
dequalinium chloride	organic chloride salt	antifungal agent; antineoplastic agent; antiseptic drug; mitochondrial NADH:ubiquinone reductase inhibitor	low
4-methyl-1-(1-methylethyl)-3-cyclohexen-1-ol	terpineol; tertiary alcohol	anti-inflammatory agent; antibacterial agent; antineoplastic agent; antioxidant; antiparasitic agent; apoptosis inducer; plant metabolite; volatile oil component	low
formestane	17-oxo steroid; 3-oxo-Delta(4) steroid; enol; hydroxy steroid	antineoplastic agent; EC 1.14.14.14 (aromatase) inhibitor	low
chlorotrianisene	chloroalkene	antineoplastic agent; estrogen receptor modulator; xenoestrogen	low
megestrol acetate	20-oxo steroid; 3-oxo-Delta(4) steroid; acetate ester; steroid ester	antineoplastic agent; appetite enhancer; contraceptive drug; progestin; synthetic oral contraceptive	low
toyocamycin	antibiotic antifungal agent; N-glycosylpyrrolopyrimidine; nitrile; ribonucleoside	antimetabolite; antineoplastic agent; apoptosis inducer; bacterial metabolite	low
2-hydroxyacetanilide	acetamides; phenols	anti-inflammatory agent; antineoplastic agent; antirheumatic drug; apoptosis inducer; platelet aggregation inhibitor; xenobiotic metabolite	low
methoxyacetic acid	ether; monocarboxylic acid	antineoplastic agent; apoptosis inducer; human xenobiotic metabolite; mutagen	low
hadacidin	aldehyde; monocarboxylic acid; N-hydroxy-alpha-amino-acid	antimicrobial agent; antineoplastic agent; Penicillium metabolite; teratogenic agent	low
2-fluoroadenine	organofluorine compound; purines	antineoplastic agent	low
tetramethylpyrazine	alkaloid; pyrazines	antineoplastic agent; apoptosis inhibitor; bacterial metabolite; neuroprotective agent; platelet aggregation inhibitor; vasodilator agent	low
guanazole	aromatic amine; triazoles	antineoplastic agent; DNA synthesis inhibitor; EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor	low
diallyl trisulfide	organic trisulfide	anti-inflammatory agent; antilipemic drug; antineoplastic agent; antioxidant; antiprotozoal drug; apoptosis inducer; estrogen receptor antagonist; insecticide; platelet aggregation inhibitor; vasodilator agent	low
diallyl disulfide	organic disulfide	antifungal agent; antineoplastic agent; plant metabolite	low
phenethyl isothiocyanate	isothiocyanate	antineoplastic agent; EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor; metabolite	low
glaucine	aporphine alkaloid; organic heterotetracyclic compound; polyether; tertiary amino compound	antibacterial agent; antineoplastic agent; antitussive; muscle relaxant; NF-kappaB inhibitor; plant metabolite; platelet aggregation inhibitor; rat metabolite	low
acadesine	1-ribosylimidazolecarboxamide; aminoimidazole; nucleoside analogue	antineoplastic agent; platelet aggregation inhibitor	low
doxifluridine	organofluorine compound; pyrimidine 5'-deoxyribonucleoside	antimetabolite; antineoplastic agent; prodrug	low
megestrol	17alpha-hydroxy steroid; 20-oxo steroid; 3-oxo-Delta(4) steroid; tertiary alpha-hydroxy ketone	antineoplastic agent; appetite enhancer; contraceptive drug; progestin; synthetic oral contraceptive	low
mitomycin a	ether; mitomycin	alkylating agent; antimicrobial agent; antineoplastic agent; toxin	low
cladribine	organochlorine compound; purine 2'-deoxyribonucleoside	antineoplastic agent; immunosuppressive agent	low
tabersonine	alkaloid ester; methyl ester; monoterpenoid indole alkaloid; organic heteropentacyclic compound	antineoplastic agent; metabolite	low
vidarabine	beta-D-arabinoside; purine nucleoside	antineoplastic agent; bacterial metabolite; nucleoside antibiotic	low
cyclophosphamide	hydrate	alkylating agent; antineoplastic agent; carcinogenic agent; immunosuppressive agent	low
helenalin	cyclic ketone; gamma-lactone; organic heterotricyclic compound; secondary alcohol; sesquiterpene lactone	anti-inflammatory agent; antineoplastic agent; metabolite; plant metabolite	low
etidronate disodium	organic sodium salt	antineoplastic agent; bone density conservation agent; chelator	low
camptothecin	delta-lactone; pyranoindolizinoquinoline; quinoline alkaloid; tertiary alcohol	antineoplastic agent; EC 5.99.1.2 (DNA topoisomerase) inhibitor; genotoxin; plant metabolite	low
isopentenyladenosine	N-ribosyl-N(6)-isopentenyladenine; nucleoside analogue	antineoplastic agent; plant growth regulator; plant metabolite	low
nsc-145,668	hydrochloride	antimetabolite; antineoplastic agent	low
ancitabine	diol; organic heterotricyclic compound	antimetabolite; antineoplastic agent; prodrug	low
clodronic acid	1,1-bis(phosphonic acid); one-carbon compound; organochlorine compound	antineoplastic agent; bone density conservation agent	low
tetradecanoylphorbol acetate	acetate ester; diester; phorbol ester; tertiary alpha-hydroxy ketone; tetradecanoate ester	antineoplastic agent; apoptosis inducer; carcinogenic agent; mitogen; plant metabolite; protein kinase C agonist; reactive oxygen species generator	low
streptozocin	N-acylglucosamine; N-nitrosoureas	antimicrobial agent; antineoplastic agent; DNA synthesis inhibitor; metabolite	low
daunorubicin	aminoglycoside antibiotic; anthracycline; p-quinones; tetracenequinones	antineoplastic agent; bacterial metabolite	low
fludarabine phosphate	nucleoside analogue; organofluorine compound; purine arabinonucleoside monophosphate	antimetabolite; antineoplastic agent; antiviral agent; DNA synthesis inhibitor; immunosuppressive agent; prodrug	low
2,6-diaminopurine	2,6-diaminopurines; primary amino compound	antineoplastic agent	low
silybin	aromatic ether; benzodioxine; flavonolignan; polyphenol; secondary alpha-hydroxy ketone	antineoplastic agent; antioxidant; hepatoprotective agent; plant metabolite	low
glucaric acid	glucaric acid	antineoplastic agent	low
paclitaxel	taxane diterpenoid; tetracyclic diterpenoid	antineoplastic agent; human metabolite; metabolite; microtubule-stabilising agent	low
etoposide	beta-D-glucoside; furonaphthodioxole; organic heterotetracyclic compound	antineoplastic agent; DNA synthesis inhibitor	low
promegestone	20-oxo steroid; 3-oxo-Delta(4) steroid	antineoplastic agent; progesterone receptor agonist; progestin	low
perfosfamide	nitrogen mustard; organochlorine compound; peroxol; phosphorodiamide	alkylating agent; antineoplastic agent; drug allergen; immunosuppressive agent; metabolite	low
nimustine	aminopyrimidine; N-nitrosoureas; organochlorine compound	alkylating agent; antineoplastic agent	low
lonidamine	dichlorobenzene; indazoles; monocarboxylic acid	antineoplastic agent; antispermatogenic agent; EC 2.7.1.1 (hexokinase) inhibitor; geroprotector	low
vindesine	methyl ester; organic heteropentacyclic compound; organic heterotetracyclic compound; primary carboxamide; tertiary alcohol; tertiary amino compound; vinca alkaloid	antineoplastic agent	low
epirubicin	aminoglycoside; anthracycline antibiotic; anthracycline; deoxy hexoside; monosaccharide derivative; p-quinones; primary alpha-hydroxy ketone; tertiary alpha-hydroxy ketone	antimicrobial agent; antineoplastic agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor	low
diaziquone	1,4-benzoquinones; aziridines; carbamate ester; enamine	alkylating agent; antineoplastic agent	low
midazolam hydrochloride	hydrochloride; imidazobenzodiazepine	anticonvulsant; antineoplastic agent; anxiolytic drug; apoptosis inducer; central nervous system depressant; GABAA receptor agonist; general anaesthetic; muscle relaxant; sedative	low
oltipraz	1,2-dithiole; pyrazines	angiogenesis modulating agent; antimutagen; antineoplastic agent; antioxidant; EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor; neurotoxin; protective agent; schistosomicide drug	low
fazarabine	N-glycosyl-1,3,5-triazine; nucleoside analogue	antineoplastic agent	low
mitoxantrone hydrochloride	hydrochloride	antineoplastic agent	low
bisantrene	anthracenes; hydrazone; imidazolidines	antineoplastic agent	low
swainsonine	indolizidine alkaloid	antineoplastic agent; EC 3.2.1.114 (mannosyl-oligosaccharide 1,3-1,6-alpha-mannosidase) inhibitor; immunological adjuvant; plant metabolite	low
lovastatin	delta-lactone; fatty acid ester; hexahydronaphthalenes; polyketide; statin (naturally occurring)	anticholesteremic drug; antineoplastic agent; Aspergillus metabolite; prodrug	low
cabergoline	N-acylurea	antineoplastic agent; antiparkinson drug; dopamine agonist	low
nitrogenase stabilizing-protective protein, bacteria	N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide	androgen antagonist; antineoplastic agent	low
bmy 25067	C-nitro compound; organic disulfide	antineoplastic agent	low
brequinar	biphenyls; monocarboxylic acid; monofluorobenzenes; quinolinemonocarboxylic acid	anticoronaviral agent; antimetabolite; antineoplastic agent; antiviral agent; EC 1.3.5.2 [dihydroorotate dehydrogenase (quinone)] inhibitor; immunosuppressive agent; pyrimidine synthesis inhibitor	low
imiquimod	imidazoquinoline	antineoplastic agent; interferon inducer	low
aromasil	17-oxo steroid; 3-oxo-Delta(1),Delta(4)-steroid	antineoplastic agent; EC 1.14.14.14 (aromatase) inhibitor; environmental contaminant; xenobiotic	low
cidofovir anhydrous	phosphonic acids; pyrimidone	anti-HIV agent; antineoplastic agent; antiviral drug; photosensitizing agent	low
topotecan	pyranoindolizinoquinoline	antineoplastic agent; EC 5.99.1.2 (DNA topoisomerase) inhibitor	low
gemcitabine hydrochloride	hydrochloride; organofluorine compound	anticoronaviral agent; antimetabolite; antineoplastic agent; antiviral drug; EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor; immunosuppressive agent; radiosensitizing agent	low
gemcitabine	organofluorine compound; pyrimidine 2'-deoxyribonucleoside	antimetabolite; antineoplastic agent; antiviral drug; DNA synthesis inhibitor; EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor; environmental contaminant; immunosuppressive agent; photosensitizing agent; prodrug; radiosensitizing agent; xenobiotic	low
irinotecan	carbamate ester; delta-lactone; N-acylpiperidine; pyranoindolizinoquinoline; ring assembly; tertiary alcohol; tertiary amino compound	antineoplastic agent; apoptosis inducer; EC 5.99.1.2 (DNA topoisomerase) inhibitor; prodrug	low
capecitabine	carbamate ester; cytidines; organofluorine compound	antimetabolite; antineoplastic agent; prodrug	low
nelfinavir mesylate	methanesulfonate salt	antineoplastic agent; HIV protease inhibitor	low
nelfinavir	aryl sulfide; benzamides; organic heterobicyclic compound; phenols; secondary alcohol; tertiary amino compound	antineoplastic agent; HIV protease inhibitor	low
betulinic acid	hydroxy monocarboxylic acid; pentacyclic triterpenoid	anti-HIV agent; anti-inflammatory agent; antimalarial; antineoplastic agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; plant metabolite	low
baicalin	dihydroxyflavone; glucosiduronic acid; glycosyloxyflavone; monosaccharide derivative	antiatherosclerotic agent; antibacterial agent; anticoronaviral agent; antineoplastic agent; antioxidant; cardioprotective agent; EC 2.7.7.48 (RNA-directed RNA polymerase) inhibitor; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; ferroptosis inhibitor; neuroprotective agent; non-steroidal anti-inflammatory drug; plant metabolite; prodrug	low
ro 5-3335	1,4-benzodiazepinone; organochlorine compound; pyrroles	anti-HIV-1 agent; antineoplastic agent; HIV-1 Tat inhibitor; RUNX1 inhibitor	low
plerixafor	azacycloalkane; azamacrocycle; benzenes; crown amine; secondary amino compound; tertiary amino compound	anti-HIV agent; antineoplastic agent; C-X-C chemokine receptor type 4 antagonist; immunological adjuvant	low
epigallocatechin gallate	flavans; gallate ester; polyphenol	antineoplastic agent; antioxidant; apoptosis inducer; geroprotector; Hsp90 inhibitor; neuroprotective agent; plant metabolite	low
salvin	abietane diterpenoid; carbotricyclic compound; catechols; monocarboxylic acid	angiogenesis modulating agent; anti-inflammatory agent; antineoplastic agent; antioxidant; apoptosis inducer; food preservative; HIV protease inhibitor; plant metabolite	low
1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose	gallate ester; galloyl beta-D-glucose	anti-inflammatory agent; antineoplastic agent; geroprotector; hepatoprotective agent; plant metabolite; radiation protective agent; radical scavenger	low
pyrrolidine dithiocarbamate	dithiocarbamic acids; pyrrolidines	anticonvulsant; antineoplastic agent; geroprotector; neuroprotective agent; NF-kappaB inhibitor; radical scavenger	low
triptonide	butenolide; cyclic ketone; diterpene triepoxide; organic heteroheptacyclic compound	anti-inflammatory agent; antineoplastic agent; immunosuppressive agent	low
3'-deoxyadenosine 5'-triphosphate	purine ribonucleoside 5'-triphosphate	antifungal agent; antimetabolite; antineoplastic agent; antiviral agent	low
2-methoxyestradiol	17beta-hydroxy steroid; 3-hydroxy steroid	angiogenesis modulating agent; antimitotic; antineoplastic agent; human metabolite; metabolite; mouse metabolite	low
toxoflavin	carbonyl compound; pyrimidotriazine	antibacterial agent; antineoplastic agent; apoptosis inducer; bacterial metabolite; toxin; virulence factor; Wnt signalling inhibitor	low
lupulon	beta-bitter acid	angiogenesis inhibitor; antimicrobial agent; antineoplastic agent; apoptosis inducer	low
pinocembrin	(2S)-flavan-4-one; dihydroxyflavanone	antineoplastic agent; antioxidant; metabolite; neuroprotective agent; vasodilator agent	low
tangeretin	pentamethoxyflavone	antineoplastic agent; plant metabolite	low
ethinylestradiol-3-sulfate	17beta-hydroxy steroid; steroid sulfate	antineoplastic agent; estrogen	low
lonazolac	monocarboxylic acid; monochlorobenzenes; pyrazoles	antineoplastic agent; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug	low
bromopyruvate	2-oxo monocarboxylic acid; organobromine compound; oxo carboxylic acid	alkylating agent; antineoplastic agent	low
enrofloxacin	cyclopropanes; N-alkylpiperazine; N-arylpiperazine; organofluorine compound; quinolinemonocarboxylic acid; quinolone	antibacterial agent; antimicrobial agent; antineoplastic agent	low
dexrazoxane	razoxane	antineoplastic agent; cardiovascular drug; chelator; immunosuppressive agent	low
masoprocol	nordihydroguaiaretic acid	antineoplastic agent; hypoglycemic agent; lipoxygenase inhibitor; metabolite	low
dw a 2114r	platinum coordination entity; pyrrolidines	antineoplastic agent	low
prednisolone phosphate	11beta-hydroxy steroid; 17alpha-hydroxy steroid; 20-oxo steroid; 3-oxo-Delta(1),Delta(4)-steroid; glucocorticoid; steroid phosphate; tertiary alpha-hydroxy ketone	anti-inflammatory agent; antineoplastic agent; glucocorticoid receptor agonist; prodrug	low
hesperetin	3'-hydroxyflavanones; 4'-methoxyflavanones; monomethoxyflavanone; trihydroxyflavanone	antineoplastic agent; antioxidant; plant metabolite	low
sesamin	benzodioxoles; furofuran; lignan	antineoplastic agent; neuroprotective agent; plant metabolite	low
betulin	diol; pentacyclic triterpenoid	analgesic; anti-inflammatory agent; antineoplastic agent; antiviral agent; metabolite	low
nobiletin	methoxyflavone	antineoplastic agent; plant metabolite	low
picropodophyllin	furonaphthodioxole; lignan; organic heterotetracyclic compound	antineoplastic agent; insulin-like growth factor receptor 1 antagonist; plant metabolite; tyrosine kinase inhibitor	low
alantolactone	naphthofuran; olefinic compound; sesquiterpene lactone	antineoplastic agent; apoptosis inducer; plant metabolite	low
kaurenoic acid	ent-kaurane diterpenoid	anti-HIV-1 agent; antineoplastic agent; plant metabolite	low
dehydrocostus lactone	gamma-lactone; guaiane sesquiterpenoid; organic heterotricyclic compound; sesquiterpene lactone	antimycobacterial drug; antineoplastic agent; apoptosis inducer; cyclooxygenase 2 inhibitor; metabolite; trypanocidal drug	low
xanthomicrol	dihydroxyflavone; trimethoxyflavone	antineoplastic agent; plant metabolite	low
voacamine	alkaloid ester; methyl ester; monoterpenoid indole alkaloid; organic heteropentacyclic compound; tertiary amino compound	angiogenesis inhibitor; antineoplastic agent; plant metabolite	low
brazilin	catechols; organic heterotetracyclic compound; tertiary alcohol	anti-inflammatory agent; antibacterial agent; antineoplastic agent; antioxidant; apoptosis inducer; biological pigment; hepatoprotective agent; histological dye; NF-kappaB inhibitor; plant metabolite	low
uvaretin	aromatic ether; dihydrochalcones; polyketide; resorcinol	antineoplastic agent; plant metabolite	low
fangchinoline	aromatic ether; bisbenzylisoquinoline alkaloid; macrocycle	anti-HIV-1 agent; anti-inflammatory agent; antineoplastic agent; antioxidant; neuroprotective agent; plant metabolite	low
maslinic acid	dihydroxy monocarboxylic acid; pentacyclic triterpenoid	anti-inflammatory agent; antineoplastic agent; antioxidant; plant metabolite	low
tetrazolium violet	organic chloride salt	antineoplastic agent; apoptosis inducer; dye	low
irinotecan hydrochloride	hydrochloride	antineoplastic agent; apoptosis inducer; EC 5.99.1.2 (DNA topoisomerase) inhibitor; prodrug	low
5-(3-methyl-1-triazeno)imidazole-4-carboxamide	imidazoles; monocarboxylic acid amide; triazene derivative	alkylating agent; antineoplastic agent	low
hydroxyguanidine	guanidines; one-carbon compound	antineoplastic agent; antiviral agent	low
cryptolepine	indole alkaloid; organic heterotetracyclic compound; organonitrogen heterocyclic compound	anti-inflammatory agent; antimalarial; antineoplastic agent; cysteine protease inhibitor; plant metabolite	low
bexarotene	benzoic acids; naphthalenes; retinoid	antineoplastic agent	low
3,4-dihydroxyphenylethanol	catechols; primary alcohol	antineoplastic agent; antioxidant; metabolite	low
terreic acid	arene epoxide; diketone; monohydroxy-1,4-benzoquinones; tertiary alpha-hydroxy ketone	antibacterial agent; antineoplastic agent; Aspergillus metabolite; EC 2.3.1.* (acyltransferase transferring other than amino-acyl group) inhibitor; EC 2.5.1.7 (UDP-N-acetylglucosamine 1-carboxyvinyltransferase) inhibitor; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor; mycotoxin	low
4-methylumbelliferyl glucuronide	beta-D-glucosiduronic acid; coumarins; monosaccharide derivative	antineoplastic agent; chromogenic compound; hyaluronan synthesis inhibitor	low
9-hydroxyellipticine	organic heterotetracyclic compound; organonitrogen heterocyclic compound	antineoplastic agent	low
nimustine	hydrochloride	antineoplastic agent	low
beta-peltatin	furonaphthodioxole; gamma-lactone; lignan; organic heterotetracyclic compound; phenols	antineoplastic agent; plant metabolite	low
alpha-peltatin	furonaphthodioxole; gamma-lactone; lignan; organic heterotetracyclic compound; phenols	antineoplastic agent; metabolite	low
cryptopleurine	alkaloid antibiotic; alkaloid; aromatic ether; organic heteropentacyclic compound	antineoplastic agent; antiviral agent; protein synthesis inhibitor	low
sugiol	abietane diterpenoid; carbotricyclic compound; cyclic terpene ketone; meroterpenoid; phenols	antineoplastic agent; antioxidant; antiviral agent; plant metabolite; radical scavenger	low
eupatorin	dihydroxyflavone; polyphenol; trimethoxyflavone	anti-inflammatory agent; antineoplastic agent; apoptosis inducer; Brassica napus metabolite; calcium channel blocker; P450 inhibitor; vasodilator agent	low
1-methyltryptophan	non-proteinogenic alpha-amino acid; tryptophan derivative	antineoplastic agent; EC 1.13.11.52 (indoleamine 2,3-dioxygenase) inhibitor	low
atromentin	dihydroxy-1,4-benzoquinones; polyphenol	antibacterial agent; anticoagulant; antineoplastic agent; apoptosis inducer; biological pigment; EC 1.3.1.9 [enoyl-[acyl-carrier-protein] reductase (NADH)] inhibitor; fungal metabolite	low
diosgenin	3beta-sterol; hexacyclic triterpenoid; sapogenin; spiroketal	antineoplastic agent; antiviral agent; apoptosis inducer; metabolite	low
alpha-glutamyltryptophan	dipeptide	angiogenesis modulating agent; antineoplastic agent; immunomodulator; metabolite	low
fulvestrant	17beta-hydroxy steroid; 3-hydroxy steroid; organofluorine compound; sulfoxide	antineoplastic agent; estrogen antagonist; estrogen receptor antagonist	low
ici 164384	17beta-hydroxy steroid; 3-hydroxy steroid; tertiary carboxamide	anti-estrogen; antineoplastic agent; estrogen receptor antagonist	low
sn 38	delta-lactone; phenols; pyranoindolizinoquinoline; tertiary alcohol	antineoplastic agent; apoptosis inducer; drug metabolite; EC 5.99.1.2 (DNA topoisomerase) inhibitor	low
hc toxin	homodetic cyclic peptide; tetrapeptide	antineoplastic agent; EC 3.5.1.98 (histone deacetylase) inhibitor; metabolite; phytotoxin	low
deguelin	aromatic ether; diether; organic heteropentacyclic compound; rotenones	angiogenesis inhibitor; anti-inflammatory agent; antineoplastic agent; antiviral agent; apoptosis inducer; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor; mitochondrial NADH:ubiquinone reductase inhibitor; plant metabolite	low
fingolimod	aminodiol; primary amino compound	antineoplastic agent; CB1 receptor antagonist; immunosuppressive agent; prodrug; sphingosine-1-phosphate receptor agonist	low
cafestol	diterpenoid; furans; organic heteropentacyclic compound; primary alcohol; tertiary alcohol	angiogenesis inhibitor; anti-inflammatory agent; antineoplastic agent; antioxidant; apoptosis inducer; hypoglycemic agent; plant metabolite	low
tamibarotene	dicarboxylic acid monoamide; retinoid; tetralins	antineoplastic agent; retinoic acid receptor alpha/beta agonist	low
ecteinascidin 743	acetate ester; azaspiro compound; bridged compound; hemiaminal; isoquinoline alkaloid; lactone; organic heteropolycyclic compound; organic sulfide; oxaspiro compound; polyphenol; tertiary amino compound	alkylating agent; angiogenesis modulating agent; anti-inflammatory agent; antineoplastic agent; marine metabolite	low
homoorientin	flavone C-glycoside; tetrahydroxyflavone	antineoplastic agent; radical scavenger	low
kahweol	diterpenoid; furans; organic heteropentacyclic compound; primary alcohol; tertiary alcohol	angiogenesis inhibitor; anti-inflammatory agent; antineoplastic agent; antioxidant; apoptosis inducer; plant metabolite	low
selenomethylselenocysteine	non-proteinogenic alpha-amino acid; selenocysteines	antineoplastic agent; human metabolite	low
tephrosin	aromatic ether; cyclic ketone; organic heteropentacyclic compound; rotenones	antineoplastic agent; metabolite; pesticide	low
5-(tetradecyloxy)-2-furancarboxylic acid	aromatic ether; furoic acid	antineoplastic agent; apoptosis inducer; EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor; PPARalpha agonist	low
sc 58125	organofluorine compound; pyrazoles; sulfone	antineoplastic agent; cyclooxygenase 2 inhibitor	low
marimastat	hydroxamic acid; secondary carboxamide	antineoplastic agent; matrix metalloproteinase inhibitor	low
1'-acetoxychavicol acetate	acetate ester; phenylpropanoid	antineoplastic agent; NF-kappaB inhibitor; plant metabolite	low
clofarabine	adenosines; organofluorine compound	antimetabolite; antineoplastic agent	low
dioscin	hexacyclic triterpenoid; spiroketal; spirostanyl glycoside; trisaccharide derivative	anti-inflammatory agent; antifungal agent; antineoplastic agent; antiviral agent; apoptosis inducer; EC 1.14.18.1 (tyrosinase) inhibitor; hepatoprotective agent; metabolite	low
ginsenoside rh2	12beta-hydroxy steroid; 20-hydroxy steroid; beta-D-glucoside; ginsenoside; tetracyclic triterpenoid	antineoplastic agent; apoptosis inducer; bone density conservation agent; cardioprotective agent; hepatoprotective agent; plant metabolite	low
trapoxin a	epoxide; homodetic cyclic peptide; ketone	antineoplastic agent; EC 3.5.1.98 (histone deacetylase) inhibitor; fungal metabolite	low
celastrol	monocarboxylic acid; pentacyclic triterpenoid	anti-inflammatory drug; antineoplastic agent; antioxidant; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; Hsp90 inhibitor; metabolite	low
4'-demethylepipodophyllotoxin	furonaphthodioxole; organic heterotetracyclic compound; phenols	antineoplastic agent	low
imatinib mesylate	methanesulfonate salt	anticoronaviral agent; antineoplastic agent; apoptosis inducer; tyrosine kinase inhibitor	low
aminolevulinic acid hydrochloride	hydrochloride	antineoplastic agent; dermatologic drug; photosensitizing agent; prodrug	low
gefitinib	aromatic ether; monochlorobenzenes; monofluorobenzenes; morpholines; quinazolines; secondary amino compound; tertiary amino compound	antineoplastic agent; epidermal growth factor receptor antagonist	low
cgp 42112a	benzyl ester; oligopeptide; pyridinecarboxamide	angiotensin receptor agonist; anti-inflammatory agent; antineoplastic agent; neuroprotective agent; vasodilator agent	low
vadimezan	monocarboxylic acid; xanthones	antineoplastic agent	low
rubimaillin	benzochromene; methyl ester; phenols	acyl-CoA:cholesterol acyltransferase 2 inhibitor; anti-inflammatory agent; antineoplastic agent; apoptosis inducer; neuroprotective agent; NF-kappaB inhibitor; plant metabolite	low
4-carbamoylimidazolium 5-olate	hydroxyimidazole; monocarboxylic acid amide	antineoplastic agent	low
nsc 224070	1,4-benzoquinones; aziridines; enamine; primary alcohol; secondary amino compound	alkylating agent; antineoplastic agent	low
psorospermin	epoxide; organic heterotetracyclic compound; xanthones	antineoplastic agent; plant metabolite	low
ay 25545	acetate ester; aromatic ether; C-glycosyl compound; naphthoisochromene; olefinic compound; phenols; tertiary amine	antimicrobial agent; antineoplastic agent; bacterial metabolite	low
methotrexate	dicarboxylic acid; monocarboxylic acid amide; pteridines	abortifacient; antimetabolite; antineoplastic agent; antirheumatic drug; dermatologic drug; DNA synthesis inhibitor; EC 1.5.1.3 (dihydrofolate reductase) inhibitor; immunosuppressive agent	low
3,7-dihydroxytropolone	alpha-hydroxy ketone; cyclic ketone; enol; triol	antineoplastic agent; bacterial metabolite	low
delphinidin	5-hydroxyanthocyanidin	antineoplastic agent; biological pigment; plant metabolite	low
tamsulosin	5-(2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide	alpha-adrenergic antagonist; antineoplastic agent	low
saintopin	tetracenequinones	antineoplastic agent; EC 5.99.1.2 (DNA topoisomerase) inhibitor; fungal metabolite; intercalator	low
6-bromo-3-(bromomethyl)-7-methyl-2,3,7-trichloro-1-octene	monoterpenoid; organobromine compound; organochlorine compound	algal metabolite; antineoplastic agent; marine metabolite	low
ilomastat	hydroxamic acid; L-tryptophan derivative; N-acyl-amino acid	anti-inflammatory agent; antibacterial agent; antineoplastic agent; EC 3.4.24.24 (gelatinase A) inhibitor; neuroprotective agent	low
abiraterone	3beta-hydroxy-Delta(5)-steroid; 3beta-sterol; pyridines	antineoplastic agent; EC 1.14.99.9 (steroid 17alpha-monooxygenase) inhibitor	low
yakuchinone-a	ketone; monomethoxybenzene; phenols	antineoplastic agent; cyclooxygenase 1 inhibitor; cyclooxygenase 2 inhibitor; EC 1.14.13.39 (nitric oxide synthase) inhibitor; metabolite	low
pomalidomide	aromatic amine; dicarboximide; isoindoles; piperidones	angiogenesis inhibitor; antineoplastic agent; immunomodulator	low
tempol	aminoxyls; hydroxypiperidine	anti-inflammatory agent; antineoplastic agent; apoptosis inducer; catalyst; hepatoprotective agent; nephroprotective agent; neuroprotective agent; radical scavenger	low
selenomethylselenocysteine	amino acid zwitterion; L-selenocysteine derivative; non-proteinogenic L-alpha-amino acid; Se-methylselenocysteine	antineoplastic agent	low
10-propargyl-10-deazaaminopterin	N-acyl-L-glutamic acid; pteridines; terminal acetylenic compound	antimetabolite; antineoplastic agent; EC 1.5.1.3 (dihydrofolate reductase) inhibitor	low
docetaxel	hydrate; secondary alpha-hydroxy ketone	antineoplastic agent	low
docetaxel anhydrous	secondary alpha-hydroxy ketone; tetracyclic diterpenoid	antimalarial; antineoplastic agent; photosensitizing agent	low
lonafarnib	4-{2-[4-(3,10-dibromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl)piperidin-1-yl]-2-oxoethyl}piperidine-1-carboxamide	antineoplastic agent; EC 2.5.1.58 (protein farnesyltransferase) inhibitor	low
aclacinomycin	aminoglycoside; anthracycline; deoxy hexoside; methyl ester; monosaccharide derivative; phenols; polyketide; tertiary alcohol; tetracenequinones; zwitterion	antimicrobial agent; antineoplastic agent; metabolite	low
6-azauridine-5'-monophosphate	N-glycosyl-1,2,4-triazine; nucleoside monophosphate analogue	antineoplastic agent; EC 4.1.1.23 (orotidine-5'-phosphate decarboxylase) inhibitor	low
ptk 787	succinate salt	angiogenesis inhibitor; antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; vascular endothelial growth factor receptor antagonist	low
vatalanib	monochlorobenzenes; phthalazines; pyridines; secondary amino compound	angiogenesis inhibitor; antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; vascular endothelial growth factor receptor antagonist	low
cyc 682	nitrile; nucleoside analogue; secondary carboxamide	antimetabolite; antineoplastic agent; DNA synthesis inhibitor; prodrug	low
canertinib	monochlorobenzenes; morpholines; organofluorine compound; quinazolines	antineoplastic agent; tyrosine kinase inhibitor	low
methyl 5-aminolevulinate hydrochloride	hydrochloride	antineoplastic agent; dermatologic drug; photosensitizing agent; prodrug	low
methyl 5-aminolevulinate	delta-amino acid ester	antineoplastic agent; dermatologic drug; photosensitizing agent; prodrug	low
tipifarnib	imidazoles; monochlorobenzenes; primary amino compound; quinolone	antineoplastic agent; apoptosis inducer; EC 2.5.1.58 (protein farnesyltransferase) inhibitor	low
aklavinone	anthracycline; methyl ester; tertiary alcohol; tetracenequinones	antineoplastic agent	low
actinodaphine	aporphine alkaloid; aromatic ether; organic heteropentacyclic compound; phenols; secondary amino compound	antibacterial agent; antifungal agent; antineoplastic agent; apoptosis inducer; plant metabolite; platelet aggregation inhibitor; topoisomerase inhibitor	low
i-677	L-serine derivative; non-proteinogenic L-alpha-amino acid	antimetabolite; antimicrobial agent; antineoplastic agent; metabolite	low
anonaine	aporphine alkaloid; organic heteropentacyclic compound; oxacycle	antineoplastic agent; antiplasmodial drug; trypanocidal drug	low
4'-demethyldesoxypodophyllotoxin	furonaphthodioxole; gamma-lactone; lignan; methoxybenzenes; phenols	antineoplastic agent; antioxidant; immunosuppressive agent; plant metabolite	low
salvigenin	monohydroxyflavone; trimethoxyflavone	antilipemic drug; antineoplastic agent; apoptosis inhibitor; autophagy inducer; hypoglycemic agent; immunomodulator; neuroprotective agent; plant metabolite	low
deferrioxamine e	cyclic desferrioxamine; cyclic hydroxamic acid; macrocycle	antineoplastic agent; bacterial metabolite; marine metabolite; siderophore	low
ampelopsin	dihydromyricetin; secondary alpha-hydroxy ketone	antineoplastic agent; antioxidant; metabolite	low
methylselenic acid	one-carbon compound; organoselenium compound	antineoplastic agent; EC 3.5.1.98 (histone deacetylase) inhibitor; human xenobiotic metabolite	low
acetyl aleuritolic acid	acetate ester; monocarboxylic acid; pentacyclic triterpenoid	antineoplastic agent; plant metabolite	low
withanolide d	20-hydroxy steroid; 4-hydroxy steroid; delta-lactone; enone; epoxy steroid; ergostanoid; secondary alcohol; tertiary alcohol; withanolide	antineoplastic agent	low
myricanone	aromatic ether; cyclic ketone; diarylheptanoid; methoxybenzenes; phenols	antineoplastic agent; plant metabolite	low
cirsilineol	dihydroxyflavone; trimethoxyflavone	antineoplastic agent; plant metabolite	low
pannarin	aldehyde; aromatic ether; depsidones; organic heterotricyclic compound; organochlorine compound; phenols	antimicrobial agent; antineoplastic agent; apoptosis inducer; lichen metabolite	low
6-methylthiohexyl isothiocyanate	isothiocyanate; methyl sulfide	antineoplastic agent; Arabidopsis thaliana metabolite; EC 4.1.1.17 (ornithine decarboxylase) inhibitor; neuroprotective agent	low
pectolinarin	dimethoxyflavone; disaccharide derivative; glycosyloxyflavone; monohydroxyflavanone; rutinoside	anti-inflammatory agent; antineoplastic agent; antioxidant; apoptosis inducer; EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor; plant metabolite	low
albicanol	carbobicyclic compound; homoallylic alcohol; primary alcohol; sesquiterpenoid	antifeedant; antifungal agent; antineoplastic agent; fungal metabolite; mammalian metabolite; marine metabolite; plant metabolite	low
5-o-methylembelin	enol ether; monohydroxy-1,4-benzoquinones	antileishmanial agent; antineoplastic agent; hepatitis C protease inhibitor; metabolite	low
asperphenamate	benzamides; carboxylic ester; L-phenylalanine derivative	antineoplastic agent	low
erlotinib	aromatic ether; quinazolines; secondary amino compound; terminal acetylenic compound	antineoplastic agent; epidermal growth factor receptor antagonist; protein kinase inhibitor	low
erlotinib hydrochloride	hydrochloride; terminal acetylenic compound	antineoplastic agent; protein kinase inhibitor	low
corynoline	benzophenanthridine alkaloid; cyclic acetal; isoquinolines; organic heterohexacyclic compound; secondary alcohol	antineoplastic agent; EC 3.1.1.7 (acetylcholinesterase) inhibitor; hepatoprotective agent; metabolite	low
helioxanthin	benzodioxoles; furonaphthodioxole; lignan	anti-HBV agent; antineoplastic agent; plant metabolite	low
top 53	furonaphthodioxole; gamma-lactone; organic heterotetracyclic compound; phenols; tertiary amino compound	antineoplastic agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor	low
5-heptadecylresorcinol	5-alkylresorcinol	antineoplastic agent; plant metabolite	low
minquartynoic acid	acetylenic fatty acid; hydroxy polyunsaturated fatty acid; long-chain fatty acid; straight-chain fatty acid; tetrayne	antimalarial; antineoplastic agent; antiviral agent	low
scutellarin	glucosiduronic acid; glycosyloxyflavone; monosaccharide derivative; trihydroxyflavone	antineoplastic agent; proteasome inhibitor	low
ergolide	acetate ester; cyclic ketone; gamma-lactone; organic heterotricyclic compound; sesquiterpene lactone	anti-inflammatory agent; antineoplastic agent; metabolite; NF-kappaB inhibitor; plant metabolite	low
2,5-dihydroxybenzyl alcohol	aromatic primary alcohol; phenols	antineoplastic agent; antioxidant; apoptosis inhibitor; fungal metabolite	low
chrysosplenol c	trihydroxyflavone; trimethoxyflavone	antineoplastic agent; antiviral agent; plant metabolite	low
lanperisone	2-methyl-3-(pyrrolidin-1-yl)-1-[4-(trifluoromethyl)phenyl]propan-1-one	antineoplastic agent; calcium channel blocker; ferroptosis inducer; muscle relaxant; voltage-gated sodium channel blocker	low
(-)-gallocatechin gallate	catechin; gallate ester; polyphenol	antineoplastic agent; EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor; human xenobiotic metabolite; plant metabolite	low
orantinib	monocarboxylic acid; oxindoles; pyrroles	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; vascular endothelial growth factor receptor antagonist	low
lapatinib	furans; organochlorine compound; organofluorine compound; quinazolines	antineoplastic agent; tyrosine kinase inhibitor	low
firocoxib	butenolide; cyclopropanes; enol ether; sulfone	antineoplastic agent; cyclooxygenase 2 inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug	low
2-(4-morpholinoanilino)-6-cyclohexylaminopurine	morpholines; purines; secondary amino compound; tertiary amino compound	adenosine A3 receptor antagonist; antineoplastic agent; Aurora kinase inhibitor; cell dedifferentiation agent	low
sorafenib	(trifluoromethyl)benzenes; aromatic ether; monochlorobenzenes; phenylureas; pyridinecarboxamide	angiogenesis inhibitor; anticoronaviral agent; antineoplastic agent; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor; ferroptosis inducer; tyrosine kinase inhibitor	low
lenalidomide	aromatic amine; dicarboximide; isoindoles; piperidones	angiogenesis inhibitor; antineoplastic agent; immunomodulator	low
lasofoxifene	aromatic ether; N-alkylpyrrolidine; naphthols; tetralins	antineoplastic agent; bone density conservation agent; cardioprotective agent; estrogen receptor agonist; estrogen receptor antagonist	low
l 778,123	hydrochloride	antineoplastic agent; EC 2.5.1.58 (protein farnesyltransferase) inhibitor; EC 2.5.1.59 (protein geranylgeranyltransferase type I) inhibitor; radiosensitizing agent	low
l 778,123	imidazoles; monochlorobenzenes; nitrile; piperazinone; tertiary amino compound	antineoplastic agent; EC 2.5.1.58 (protein farnesyltransferase) inhibitor; EC 2.5.1.59 (protein geranylgeranyltransferase type I) inhibitor	low
n-(3-chloro-7-indolyl)-1,4-benzenedisulphonamide	chloroindole; organochlorine compound; sulfonamide	antineoplastic agent; EC 4.2.1.1 (carbonic anhydrase) inhibitor	low
diflomotecan	epsilon-lactone; organic heteropentacyclic compound; organofluorine compound; organonitrogen heterocyclic compound; tertiary alcohol	antineoplastic agent; EC 5.99.1.2 (DNA topoisomerase) inhibitor	low
demecolcine	alkaloid; secondary amino compound	antineoplastic agent; microtubule-destabilising agent	low
dromostanolone propionate	3-oxo-5alpha-steroid; steroid ester	antineoplastic agent	low
vincaleukoblastine	acetate ester; indole alkaloid fundamental parent; methyl ester; organic heteropentacyclic compound; organic heterotetracyclic compound; tertiary alcohol; tertiary amino compound; vinca alkaloid	antineoplastic agent; immunosuppressive agent; microtubule-destabilising agent; plant metabolite	low
vincristine sulfate	organic sulfate salt	antineoplastic agent; geroprotector	low
anisomycin	monohydroxypyrrolidine; organonitrogen heterocyclic antibiotic	anticoronaviral agent; antimicrobial agent; antineoplastic agent; antiparasitic agent; bacterial metabolite; DNA synthesis inhibitor; protein synthesis inhibitor	low
estramustine	17beta-hydroxy steroid; carbamate ester; organochlorine compound	alkylating agent; antineoplastic agent; radiation protective agent	low
withaferin a	27-hydroxy steroid; 4-hydroxy steroid; delta-lactone; enone; epoxy steroid; ergostanoid; primary alcohol; secondary alcohol; withanolide	antineoplastic agent; apoptosis inducer	low
noscapine	aromatic ether; benzylisoquinoline alkaloid; cyclic acetal; isobenzofuranone; organic heterobicyclic compound; organic heterotricyclic compound; tertiary amino compound	antineoplastic agent; antitussive; apoptosis inducer; plant metabolite	low
homoharringtonine	alkaloid ester; enol ether; organic heteropentacyclic compound; tertiary alcohol	anticoronaviral agent; antineoplastic agent; apoptosis inducer; protein synthesis inhibitor	low
acivicin	isoxazoles; non-proteinogenic L-alpha-amino acid; organochlorine compound	antileishmanial agent; antimetabolite; antimicrobial agent; antineoplastic agent; EC 2.3.2.2 (gamma-glutamyltransferase) inhibitor; glutamine antagonist; metabolite	low
elesclomol	carbohydrazide; thiocarbonyl compound	antineoplastic agent; apoptosis inducer	low
wortmannin	acetate ester; cyclic ketone; delta-lactone; organic heteropentacyclic compound	anticoronaviral agent; antineoplastic agent; autophagy inhibitor; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; geroprotector; Penicillium metabolite; radiosensitizing agent	low
rocaglamide	monocarboxylic acid amide; monomethoxybenzene; organic heterotricyclic compound	antileishmanial agent; antineoplastic agent; metabolite	low
anthricin	furonaphthodioxole; gamma-lactone; lignan; methoxybenzenes	antineoplastic agent; apoptosis inducer; plant metabolite	low
acronine	acridone derivatives; alkaloid	antineoplastic agent; metabolite	low
taiwanin c	benzodioxoles; furonaphthodioxole; lignan	antineoplastic agent; plant metabolite; platelet aggregation inhibitor	low
o-(chloroacetylcarbamoyl)fumagillol	carbamate ester; organochlorine compound; semisynthetic derivative; sesquiterpenoid; spiro-epoxide	angiogenesis inhibitor; antineoplastic agent; EC 1.5.1.3 (dihydrofolate reductase) inhibitor; methionine aminopeptidase 2 inhibitor; retinoic acid receptor alpha antagonist	low
bortezomib	amino acid amide; L-phenylalanine derivative; pyrazines	antineoplastic agent; antiprotozoal drug; protease inhibitor; proteasome inhibitor	low
gant 61	aminal; dialkylarylamine; pyridines; substituted aniline; tertiary amino compound	antineoplastic agent; apoptosis inducer; glioma-associated oncogene inhibitor; Hedgehog signaling pathway inhibitor	low
carnosine	amino acid zwitterion; dipeptide	anticonvulsant; antineoplastic agent; antioxidant; Daphnia magna metabolite; geroprotector; human metabolite; mouse metabolite; neuroprotective agent	low
puromycin	puromycins	antiinfective agent; antimicrobial agent; antineoplastic agent; EC 3.4.11.14 (cytosol alanyl aminopeptidase) inhibitor; EC 3.4.14.2 (dipeptidyl-peptidase II) inhibitor; nucleoside antibiotic; protein synthesis inhibitor	low
pentostatin	coformycins	antimetabolite; antineoplastic agent; Aspergillus metabolite; bacterial metabolite; EC 3.5.4.4 (adenosine deaminase) inhibitor	low
canaline	amino acid zwitterion; non-proteinogenic L-alpha-amino acid	antimetabolite; antineoplastic agent; phytogenic insecticide; plant metabolite	low
hippeastrine	delta-lactone; indole alkaloid; organic heteropentacyclic compound; secondary alcohol	antineoplastic agent; metabolite	low
peonidin	5-hydroxyanthocyanidin	antineoplastic agent; antioxidant; apoptosis inducer; metabolite	low
glaucarubinone	carboxylic ester; organic heteropentacyclic compound; quassinoid; secondary alpha-hydroxy ketone; tertiary alpha-hydroxy ketone; tetrol	antimalarial; antineoplastic agent; geroprotector; plant metabolite	low
helveticoside	14beta-hydroxy steroid; 5beta-hydroxy steroid; cardenolide glycoside; digitoxoside; monosaccharide derivative; steroid aldehyde; steroid lactone	antineoplastic agent; apoptosis inducer; plant metabolite	low
ginsenoside re	12beta-hydroxy steroid; 3beta-hydroxy-4,4-dimethylsteroid; 3beta-hydroxy steroid; beta-D-glucoside; disaccharide derivative; ginsenoside; tetracyclic triterpenoid	anti-inflammatory agent; antineoplastic agent; antioxidant; nephroprotective agent; neuroprotective agent; plant metabolite	low
ginsenoside rf	12beta-hydroxy steroid; 20-hydroxy steroid; 3beta-hydroxy-4,4-dimethylsteroid; 3beta-hydroxy steroid; beta-D-glucoside; disaccharide derivative; ginsenoside; tetracyclic triterpenoid	antineoplastic agent; apoptosis inducer; plant metabolite	low
ferruginol	abietane diterpenoid; carbotricyclic compound; meroterpenoid; phenols	antibacterial agent; antineoplastic agent; plant metabolite; protective agent	low
stevioside	beta-D-glucoside; bridged compound; diterpene glycoside; ent-kaurane diterpenoid; tetracyclic diterpenoid	anti-inflammatory agent; antineoplastic agent; antioxidant; hypoglycemic agent; plant metabolite; sweetening agent	low
decursinol	cyclic ether; delta-lactone; organic heterotricyclic compound; secondary alcohol	analgesic; antineoplastic agent; EC 3.1.1.7 (acetylcholinesterase) inhibitor; metabolite	low
naringin	(2S)-flavan-4-one; 4'-hydroxyflavanones; dihydroxyflavanone; disaccharide derivative; neohesperidoside	anti-inflammatory agent; antineoplastic agent; metabolite	low
eugeniin	beta-D-glucoside; ellagitannin; gallate ester; lactone	anti-HSV-1 agent; antifungal agent; antineoplastic agent; EC 3.2.1.20 (alpha-glucosidase) inhibitor; metabolite	low
knipholone	aromatic ketone; dihydroxyanthraquinone; methoxybenzenes; methyl ketone; polyphenol; resorcinols	antineoplastic agent; antioxidant; antiplasmodial drug; leukotriene antagonist; metabolite	low
gingerol	beta-hydroxy ketone; guaiacols	antineoplastic agent; plant metabolite	low
mucronulatol	hydroxyisoflavans; methoxyisoflavan	antineoplastic agent; plant metabolite	low
syringaresinol	syringaresinol	antineoplastic agent	low
enkephalin, methionine	pentapeptide; peptide zwitterion	analgesic; antineoplastic agent; delta-opioid receptor agonist; human metabolite; mu-opioid receptor agonist	low
devazepide	1,4-benzodiazepinone; indolecarboxamide	antineoplastic agent; apoptosis inducer; cholecystokinin antagonist; gastrointestinal drug	low
sodium arsenite	arsenic molecular entity; inorganic sodium salt	antibacterial agent; antifungal agent; antineoplastic agent; carcinogenic agent; herbicide; insecticide; rodenticide	low
surfactin c	cyclodepsipeptide; lipopeptide antibiotic; macrocyclic lactone	antibacterial agent; antifungal agent; antineoplastic agent; antiviral agent; metabolite; platelet aggregation inhibitor; surfactant	low
kerriamycin b	angucycline antibiotic	antineoplastic agent	low
carubicin	aminoglycoside antibiotic; anthracycline antibiotic; p-quinones; tertiary alpha-hydroxy ketone; tetracenequinones	antineoplastic agent; apoptosis inducer	low
tretinoin	retinoic acid; vitamin A	anti-inflammatory agent; antineoplastic agent; antioxidant; AP-1 antagonist; human metabolite; keratolytic drug; retinoic acid receptor agonist; retinoid X receptor agonist; signalling molecule	low
docosahexaenoate	docosahexaenoic acid; omega-3 fatty acid	algal metabolite; antineoplastic agent; Daphnia tenebrosa metabolite; human metabolite; mouse metabolite; nutraceutical	low
eicosapentaenoic acid	icosapentaenoic acid; omega-3 fatty acid	anticholesteremic drug; antidepressant; antineoplastic agent; Daphnia galeata metabolite; fungal metabolite; micronutrient; mouse metabolite; nutraceutical	low
mycophenolic acid	2-benzofurans; gamma-lactone; monocarboxylic acid; phenols	anticoronaviral agent; antimicrobial agent; antineoplastic agent; EC 1.1.1.205 (IMP dehydrogenase) inhibitor; environmental contaminant; immunosuppressive agent; mycotoxin; Penicillium metabolite; xenobiotic	low
formycin	formycin	antineoplastic agent	low
neocarzinostatin chromophore	cyclopentacyclononaoxirene; D-galactosaminide; dioxolane; monosaccharide derivative; naphthoate ester	antineoplastic agent	low
epothilone b	epothilone; epoxide	antineoplastic agent; apoptosis inducer; microtubule-stabilising agent	low
adenosine-5'-(n-ethylcarboxamide)	adenosines; monocarboxylic acid amide	adenosine A1 receptor agonist; adenosine A2A receptor agonist; antineoplastic agent; EC 3.1.4.* (phosphoric diester hydrolase) inhibitor; vasodilator agent	low
n(1)-guanyl-1,7-diaminoheptane	guanidines; primary amino compound	antineoplastic agent; EC 2.5.1.46 (deoxyhypusine synthase) inhibitor	low
diethylstilbestrol	olefinic compound; polyphenol	antifungal agent; antineoplastic agent; autophagy inducer; calcium channel blocker; carcinogenic agent; EC 1.1.1.146 (11beta-hydroxysteroid dehydrogenase) inhibitor; EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor; endocrine disruptor; xenoestrogen	low
bms 214662	benzenes; benzodiazepine; imidazoles; nitrile; sulfonamide; thiophenes	antineoplastic agent; apoptosis inducer; EC 2.5.1.58 (protein farnesyltransferase) inhibitor	low
epothilone a	epothilone; epoxide	antineoplastic agent; metabolite; microtubule-stabilising agent; tubulin modulator	low
8-(2-chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-pent-4-yn-1-yl-9H-purin-6-amine	6-aminopurines; acetylenic compound; methoxybenzenes; monochlorobenzenes; organofluorine compound	antineoplastic agent; Hsp90 inhibitor	low
alitretinoin	retinoic acid	antineoplastic agent; keratolytic drug; metabolite; retinoid X receptor agonist	low
afimoxifene	phenols; tertiary amino compound	antineoplastic agent; estrogen receptor antagonist; metabolite	low
aclarubicin	aminoglycoside; anthracycline; methyl ester; phenols; polyketide; tetracenequinones; trisaccharide derivative; zwitterion	antimicrobial agent; antineoplastic agent; apoptosis inducer; bacterial metabolite; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor	low
teniposide	aromatic ether; beta-D-glucoside; cyclic acetal; furonaphthodioxole; gamma-lactone; monosaccharide derivative; phenols; thiophenes	antineoplastic agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor	low
steviol	bridged compound; ent-kaurane diterpenoid; monocarboxylic acid; tertiary allylic alcohol; tetracyclic diterpenoid	antineoplastic agent	low
tiazofurin	1,3-thiazoles; C-glycosyl compound; monocarboxylic acid amide	antineoplastic agent; EC 1.1.1.205 (IMP dehydrogenase) inhibitor; prodrug	low
aphidicolin	tetracyclic diterpenoid	antimicrobial agent; antimitotic; antineoplastic agent; antiviral drug; apoptosis inducer; Aspergillus metabolite; DNA synthesis inhibitor; EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor; fungal metabolite	low
azaserine	carboxylic ester; diazo compound; L-serine derivative; non-proteinogenic L-alpha-amino acid	antifungal agent; antimetabolite; antimicrobial agent; antineoplastic agent; glutamine antagonist; immunosuppressive agent; metabolite	low
melphalan	L-phenylalanine derivative; nitrogen mustard; non-proteinogenic L-alpha-amino acid; organochlorine compound	alkylating agent; antineoplastic agent; carcinogenic agent; drug allergen; immunosuppressive agent	low
prinomastat	aromatic ether; hydroxamic acid; pyridines; sulfonamide; thiomorpholines	antineoplastic agent; EC 3.4.24.35 (gelatinase B) inhibitor; matrix metalloproteinase inhibitor	low
rubitecan	C-nitro compound; delta-lactone; pyranoindolizinoquinoline; semisynthetic derivative; tertiary alcohol	antineoplastic agent; EC 5.99.1.2 (DNA topoisomerase) inhibitor; prodrug	low
arsenic trioxide	arsenic oxide	antineoplastic agent; insecticide	low
rhapontin	rhaponticin	angiogenesis inhibitor; anti-allergic agent; anti-inflammatory agent; antilipemic drug; antineoplastic agent; apoptosis inducer; EC 2.3.1.85 (fatty acid synthase) inhibitor; hypoglycemic agent; neuroprotective agent; plant metabolite	low
isoliquiritigenin	chalcones	antineoplastic agent; biological pigment; EC 1.14.18.1 (tyrosinase) inhibitor; GABA modulator; geroprotector; metabolite; NMDA receptor antagonist	low
antofine	alkaloid antibiotic; alkaloid; aromatic ether; organic heteropentacyclic compound	angiogenesis inhibitor; anti-inflammatory agent; antimicrobial agent; antineoplastic agent; antiviral agent; phytotoxin; plant metabolite	low
xanthohumol	aromatic ether; chalcones; polyphenol	anti-HIV-1 agent; antineoplastic agent; antiviral agent; apoptosis inducer; EC 2.3.1.20 (diacylglycerol O-acyltransferase) inhibitor; metabolite	low
vedelianin	cyclic ether; organic heterotricyclic compound; resorcinols; stilbenoid	antineoplastic agent; plant metabolite	low
s 1033	(trifluoromethyl)benzenes; imidazoles; pyridines; pyrimidines; secondary amino compound; secondary carboxamide	anticoronaviral agent; antineoplastic agent; tyrosine kinase inhibitor	low
amygdalin	amygdalin	antineoplastic agent; apoptosis inducer; plant metabolite	low
trilostane	17beta-hydroxy steroid; 3-hydroxy steroid; androstanoid; epoxy steroid; nitrile	abortifacient; antineoplastic agent; EC 1.1.1.210 [3beta(or 20alpha)-hydroxysteroid dehydrogenase] inhibitor	low
leuprolide acetate	acetate salt	antineoplastic agent; gonadotropin releasing hormone agonist	low
leuprolide	oligopeptide	anti-estrogen; antineoplastic agent; gonadotropin releasing hormone agonist	low
mercaptopurine	aryl thiol; purines; thiocarbonyl compound	anticoronaviral agent; antimetabolite; antineoplastic agent	low
3,3',4,5'-tetrahydroxystilbene	catechols; polyphenol; resorcinols; stilbenol	antineoplastic agent; apoptosis inducer; geroprotector; hypoglycemic agent; plant metabolite; protein kinase inhibitor; tyrosine kinase inhibitor	low
iFSP1	aromatic amine; nitrile; primary amino compound; pyridobenzimidazole; toluenes	antineoplastic agent; ferroptosis inducer; ferroptosis suppressor protein 1 inhibitor	low
4-iodo-6-phenylpyrimidine	biaryl; organoiodine compound; pyrimidines	antineoplastic agent; apoptosis inducer; macrophage migration inhibitory factor inhibitor	low
oncrasin-1	arenecarbaldehyde; indoles; monochlorobenzenes	antineoplastic agent; apoptosis inducer	low
curcumin	aromatic ether; beta-diketone; diarylheptanoid; enone; polyphenol	anti-inflammatory agent; antifungal agent; antineoplastic agent; biological pigment; contraceptive drug; dye; EC 1.1.1.205 (IMP dehydrogenase) inhibitor; EC 1.1.1.21 (aldehyde reductase) inhibitor; EC 1.1.1.25 (shikimate dehydrogenase) inhibitor; EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor; EC 1.8.1.9 (thioredoxin reductase) inhibitor; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor; EC 3.5.1.98 (histone deacetylase) inhibitor; flavouring agent; food colouring; geroprotector; hepatoprotective agent; immunomodulator; iron chelator; ligand; lipoxygenase inhibitor; metabolite; neuroprotective agent; nutraceutical; radical scavenger	low
cct018159	benzodioxine; pyrazoles; resorcinols	antineoplastic agent; apoptosis inducer; Hsp90 inhibitor	low
sulindac	monocarboxylic acid; organofluorine compound; sulfoxide	analgesic; antineoplastic agent; antipyretic; apoptosis inducer; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug; prodrug; tocolytic agent	low
aurapten	coumarins; monoterpenoid	antihypertensive agent; antineoplastic agent; antioxidant; apoptosis inducer; dopaminergic agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor; gamma-secretase modulator; gastrointestinal drug; hepatoprotective agent; matrix metalloproteinase inhibitor; neuroprotective agent; plant metabolite; PPARalpha agonist; vulnerary	low
xl147	aromatic amine; benzothiadiazole; quinoxaline derivative; sulfonamide	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor	low
mcb-613	cyclic ketone; enone; pyridines	antineoplastic agent; steroid receptor coactivator stimulator	low
thioguanine anhydrous	2-aminopurines	anticoronaviral agent; antimetabolite; antineoplastic agent	low
tamoxifen	stilbenoid; tertiary amino compound	angiogenesis inhibitor; antineoplastic agent; bone density conservation agent; EC 1.2.3.1 (aldehyde oxidase) inhibitor; EC 2.7.11.13 (protein kinase C) inhibitor; estrogen antagonist; estrogen receptor antagonist; estrogen receptor modulator	low
stattic	1-benzothiophenes; C-nitro compound; sulfone	antineoplastic agent; radiosensitizing agent; STAT3 inhibitor	low
krn 7000	glycophytoceramide; N-acyl-beta-D-galactosylphytosphingosine	allergen; antigen; antineoplastic agent; epitope; immunological adjuvant	low
10058-F4	olefinic compound; thiazolidinone	antineoplastic agent; apoptosis inducer	low
monastrol	enoate ester; ethyl ester; phenols; racemate; thioureas	antileishmanial agent; antimitotic; antineoplastic agent; EC 3.5.1.5 (urease) inhibitor	low
toremifene	aromatic ether; organochlorine compound; tertiary amine	antineoplastic agent; bone density conservation agent; estrogen antagonist; estrogen receptor modulator	low
u 0126	aryl sulfide; dinitrile; enamine; substituted aniline	antineoplastic agent; antioxidant; apoptosis inducer; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor; osteogenesis regulator; vasoconstrictor agent	low
beauvericin	cyclodepsipeptide	antibiotic insecticide; antifungal agent; antineoplastic agent; apoptosis inhibitor; fungal metabolite; ionophore; mycotoxin; P450 inhibitor	low
nelarabine	beta-D-arabinoside; monosaccharide derivative; purine nucleoside	antineoplastic agent; DNA synthesis inhibitor; prodrug	low
bms 387032	1,3-oxazoles; 1,3-thiazoles; organic sulfide; piperidinecarboxamide; secondary carboxamide	angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor	low
manool	labdane diterpenoid; tertiary alcohol	antibacterial agent; antineoplastic agent; plant metabolite	low
amrubicin	anthracycline antibiotic; methyl ketone; primary amino compound; quinone; tetracenes	antineoplastic agent; prodrug; topoisomerase II inhibitor	low
ospemifene	aromatic ether; organochlorine compound; primary alcohol	anti-inflammatory agent; antineoplastic agent; estrogen receptor modulator	low
tandutinib	aromatic ether; N-arylpiperazine; N-carbamoylpiperazine; phenylureas; piperidines; quinazolines; tertiary amino compound	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
dasatinib	1,3-thiazoles; aminopyrimidine; monocarboxylic acid amide; N-(2-hydroxyethyl)piperazine; N-arylpiperazine; organochlorine compound; secondary amino compound; tertiary amino compound	anticoronaviral agent; antineoplastic agent; tyrosine kinase inhibitor	low
emetine dihydrochloride	hydrochloride	anticoronaviral agent; antimalarial; antineoplastic agent; antiprotozoal drug; antiviral agent; autophagy inhibitor; emetic; protein synthesis inhibitor	low
bigelovin	acetate ester; cyclic ketone; gamma-lactone; organic heterotricyclic compound; sesquiterpene lactone	antineoplastic agent; apoptosis inducer; immunomodulator; plant metabolite	low
zd 6474	aromatic ether; organobromine compound; organofluorine compound; piperidines; quinazolines; secondary amine	antineoplastic agent; tyrosine kinase inhibitor	low
l 663536	aryl sulfide; indoles; monocarboxylic acid; monochlorobenzenes	antineoplastic agent; EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor; leukotriene antagonist	low
4-benzyl-2-methyl-1,2,4-thiadiazolidine-3,5-dione	benzenes; thiadiazolidine	anti-inflammatory agent; antineoplastic agent; apoptosis inducer; EC 2.7.11.26 (tau-protein kinase) inhibitor; neuroprotective agent	low
sc 560	aromatic ether; monochlorobenzenes; organofluorine compound; pyrazoles	angiogenesis modulating agent; antineoplastic agent; apoptosis inducer; cyclooxygenase 1 inhibitor; non-steroidal anti-inflammatory drug	low
alsterpaullone	C-nitro compound; caprolactams; organic heterotetracyclic compound	anti-HIV-1 agent; antineoplastic agent; apoptosis inducer; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor; EC 2.7.11.26 (tau-protein kinase) inhibitor	low
ginkgetin	biflavonoid; hydroxyflavone; methoxyflavone; ring assembly	anti-HSV-1 agent; antineoplastic agent; cyclooxygenase 2 inhibitor; EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor; metabolite	low
eupatilin	dihydroxyflavone; trimethoxyflavone	anti-inflammatory agent; anti-ulcer drug; antineoplastic agent; EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor; metabolite	low
quercetin	7-hydroxyflavonol; pentahydroxyflavone	antibacterial agent; antineoplastic agent; antioxidant; Aurora kinase inhibitor; chelator; EC 1.10.99.2 [ribosyldihydronicotinamide dehydrogenase (quinone)] inhibitor; geroprotector; phytoestrogen; plant metabolite; protein kinase inhibitor; radical scavenger	low
biochanin a	4'-methoxyisoflavones; 7-hydroxyisoflavones	antineoplastic agent; EC 3.5.1.99 (fatty acid amide hydrolase) inhibitor; phytoestrogen; plant metabolite; tyrosine kinase inhibitor	low
vitexin	C-glycosyl compound; trihydroxyflavone	antineoplastic agent; EC 3.2.1.20 (alpha-glucosidase) inhibitor; plant metabolite; platelet aggregation inhibitor	low
apigenin	trihydroxyflavone	antineoplastic agent; metabolite	low
luteolin	3'-hydroxyflavonoid; tetrahydroxyflavone	angiogenesis inhibitor; anti-inflammatory agent; antineoplastic agent; apoptosis inducer; c-Jun N-terminal kinase inhibitor; EC 2.3.1.85 (fatty acid synthase) inhibitor; immunomodulator; nephroprotective agent; plant metabolite; radical scavenger; vascular endothelial growth factor receptor antagonist	low
calcitriol	D3 vitamins; hydroxycalciol; triol	antineoplastic agent; antipsoriatic; bone density conservation agent; calcium channel agonist; calcium channel modulator; hormone; human metabolite; immunomodulator; metabolite; mouse metabolite; nutraceutical	low
herbacetin	7-hydroxyflavonol; pentahydroxyflavone	angiogenesis inhibitor; anti-inflammatory agent; antilipemic drug; antineoplastic agent; apoptosis inducer; EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor; EC 4.1.1.17 (ornithine decarboxylase) inhibitor; plant metabolite	low
hymecromone	hydroxycoumarin	antineoplastic agent; hyaluronic acid synthesis inhibitor	low
chrysoeriol	monomethoxyflavone; trihydroxyflavone	antineoplastic agent; antioxidant; metabolite	low
dexmedetomidine	trihydroxyflavone; trimethoxyflavone	antineoplastic agent; metabolite	low
bryostatin 1	acetate ester; bryostatins; cyclic hemiketal; enoate ester; methyl ester; organic heterotetracyclic compound; secondary alcohol	alpha-secretase activator; anti-HIV-1 agent; antineoplastic agent; marine metabolite; protein kinase C agonist	low
quercetin 3-o-glucopyranoside	beta-D-glucoside; monosaccharide derivative; quercetin O-glucoside; tetrahydroxyflavone	antineoplastic agent; antioxidant; antipruritic drug; bone density conservation agent; geroprotector; histamine antagonist; osteogenesis regulator; plant metabolite	low
9-deoxy-9,10-didehydro-12,13-didehydro-13,14-dihydroprostaglandin d2	prostaglandins J; secondary alcohol	antineoplastic agent; antiviral agent	low
genistein	7-hydroxyisoflavones	antineoplastic agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; geroprotector; human urinary metabolite; phytoestrogen; plant metabolite; tyrosine kinase inhibitor	low
pyrvinium	quinolinium ion	anthelminthic drug; antineoplastic agent	low
cyclobenzaprine	9,11,13-octadecatrienoic acid	antineoplastic agent; plant metabolite	low
butein	chalcones; polyphenol	antineoplastic agent; antioxidant; EC 1.1.1.21 (aldehyde reductase) inhibitor; geroprotector; hypoglycemic agent; plant metabolite; radiosensitizing agent; tyrosine kinase inhibitor	low
cucurbitacin i	cucurbitacin; tertiary alpha-hydroxy ketone	antineoplastic agent; plant metabolite	low
daphnoretin	aromatic ether; hydroxycoumarin	antineoplastic agent; antiviral agent; metabolite	low
costunolide	germacranolide; heterobicyclic compound	anthelminthic drug; antiinfective agent; antineoplastic agent; antiparasitic agent; antiviral drug; metabolite	low
eupatolide	gamma-lactone; germacranolide; homoallylic alcohol; secondary alcohol	antineoplastic agent; plant metabolite	low
oleuropein	beta-D-glucoside; catechols; diester; methyl ester; pyrans; secoiridoid glycoside	anti-inflammatory agent; antihypertensive agent; antineoplastic agent; antioxidant; apoptosis inducer; NF-kappaB inhibitor; nutraceutical; plant metabolite; radical scavenger	low
agathisflavone	biaryl; biflavonoid; hydroxyflavone	antineoplastic agent; antiviral agent; hepatoprotective agent; metabolite	low
baicalein	trihydroxyflavone	angiogenesis inhibitor; anti-inflammatory agent; antibacterial agent; anticoronaviral agent; antifungal agent; antineoplastic agent; antioxidant; apoptosis inducer; EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor; EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor; EC 4.1.1.17 (ornithine decarboxylase) inhibitor; ferroptosis inhibitor; geroprotector; hormone antagonist; plant metabolite; prostaglandin antagonist; radical scavenger	low
chrysin	7-hydroxyflavonol; dihydroxyflavone	anti-inflammatory agent; antineoplastic agent; antioxidant; EC 2.7.11.18 (myosin-light-chain kinase) inhibitor; hepatoprotective agent; plant metabolite	low
diosmetin	3'-hydroxyflavonoid; monomethoxyflavone; trihydroxyflavone	angiogenesis inhibitor; anti-inflammatory agent; antineoplastic agent; antioxidant; apoptosis inducer; bone density conservation agent; cardioprotective agent; plant metabolite; tropomyosin-related kinase B receptor agonist; vasodilator agent	low
hinokiflavone	aromatic ether; biflavonoid; hydroxyflavone	antineoplastic agent; metabolite; neuroprotective agent	low
hispidulin	monomethoxyflavone; trihydroxyflavone	anti-inflammatory agent; anticonvulsant; antineoplastic agent; antioxidant; apoptosis inducer; plant metabolite	low
gartanin	polyphenol; xanthones	antineoplastic agent; plant metabolite	low
mangostin	aromatic ether; phenols; xanthones	antimicrobial agent; antineoplastic agent; antioxidant; plant metabolite	low
norathyriol	polyphenol; xanthones	antineoplastic agent; EC 2.7.11.13 (protein kinase C) inhibitor; plant metabolite	low
morin	7-hydroxyflavonol; pentahydroxyflavone	angiogenesis modulating agent; anti-inflammatory agent; antibacterial agent; antihypertensive agent; antineoplastic agent; antioxidant; EC 5.99.1.2 (DNA topoisomerase) inhibitor; hepatoprotective agent; metabolite; neuroprotective agent	low
morusin	extended flavonoid; trihydroxyflavone	antineoplastic agent; plant metabolite	low
myricetin	7-hydroxyflavonol; hexahydroxyflavone	antineoplastic agent; antioxidant; cyclooxygenase 1 inhibitor; food component; geroprotector; hypoglycemic agent; plant metabolite	low
robustaflavone	biflavonoid; hydroxyflavone; ring assembly	anti-HBV agent; antineoplastic agent; antioxidant; metabolite	low
tricetin	pentahydroxyflavone	antineoplastic agent; metabolite	low
wogonin	dihydroxyflavone; monomethoxyflavone	angiogenesis inhibitor; antineoplastic agent; cyclooxygenase 2 inhibitor; plant metabolite	low
daidzein	7-hydroxyisoflavones	antineoplastic agent; EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor; EC 3.2.1.20 (alpha-glucosidase) inhibitor; phytoestrogen; plant metabolite	low
astringin	beta-D-glucoside; monosaccharide derivative; polyphenol; stilbenoid	antineoplastic agent; antioxidant; metabolite	low
pterostilbene	diether; methoxybenzenes; stilbenol	anti-inflammatory agent; antineoplastic agent; antioxidant; apoptosis inducer; hypoglycemic agent; neuroprotective agent; neurotransmitter; plant metabolite; radical scavenger	low
irilone	hydroxyisoflavone; organic heterotricyclic compound; oxacycle	antineoplastic agent; immunomodulator; metabolite	low
caffeic acid phenethyl ester	alkyl caffeate ester	anti-inflammatory agent; antibacterial agent; antineoplastic agent; antioxidant; antiviral agent; immunomodulator; metabolite; neuroprotective agent	low
wedelolactone	aromatic ether; coumestans; delta-lactone; polyphenol	antineoplastic agent; apoptosis inducer; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; hepatoprotective agent; metabolite	low
maytansine	alpha-amino acid ester; carbamate ester; epoxide; maytansinoid; organic heterotetracyclic compound; organochlorine compound	antimicrobial agent; antimitotic; antineoplastic agent; plant metabolite; tubulin modulator	low
rottlerin	aromatic ketone; benzenetriol; chromenol; enone; methyl ketone	anti-allergic agent; antihypertensive agent; antineoplastic agent; apoptosis inducer; K-ATP channel agonist; metabolite	low
tectochrysin	monohydroxyflavone; monomethoxyflavone	antidiarrhoeal drug; antineoplastic agent; plant metabolite	low
plaunotol	diterpenoid; primary alcohol	anti-ulcer drug; antibacterial agent; antineoplastic agent; apoptosis inducer; nephroprotective agent; plant metabolite; vulnerary	low
tranilast	amidobenzoic acid; cinnamamides; dimethoxybenzene; secondary carboxamide	anti-allergic agent; anti-asthmatic drug; antineoplastic agent; aryl hydrocarbon receptor agonist; calcium channel blocker; hepatoprotective agent; nephroprotective agent	low
tocotrienol, beta	tocotrienol; vitamin E	antineoplastic agent; apoptosis inducer; plant metabolite	low
gamma-tocotrienol	tocotrienol; vitamin E	antineoplastic agent; antioxidant; apoptosis inducer; hepatoprotective agent; plant metabolite; radiation protective agent	low
tocotrienol, delta	tocotrienol; vitamin E	anti-inflammatory agent; antineoplastic agent; apoptosis inducer; bone density conservation agent; NF-kappaB inhibitor; plant metabolite; radiation protective agent; Saccharomyces cerevisiae metabolite	low
4'-hydroxychalcone	chalcones; phenols	anti-inflammatory agent; antineoplastic agent	low
isotretinoin	retinoic acid	antineoplastic agent; keratolytic drug; teratogenic agent	low
9,11-linoleic acid	octadeca-9,11-dienoic acid	anti-inflammatory agent; antiatherogenic agent; antineoplastic agent; apoptosis inducer; bacterial xenobiotic metabolite; human metabolite	low
camostat mesylate	methanesulfonate salt	anti-inflammatory agent; anticoronaviral agent; antifibrinolytic drug; antihypertensive agent; antineoplastic agent; antiviral agent; serine protease inhibitor	low
sirolimus	antibiotic antifungal drug; cyclic acetal; cyclic ketone; ether; macrolide lactam; organic heterotricyclic compound; secondary alcohol	antibacterial drug; anticoronaviral agent; antineoplastic agent; bacterial metabolite; geroprotector; immunosuppressive agent; mTOR inhibitor	low
3',4',7-trihydroxyisoflavone	7-hydroxyisoflavones	antineoplastic agent; EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor; metabolite	low
alvocidib	dihydroxyflavone; hydroxypiperidine; monochlorobenzenes; tertiary amino compound	antineoplastic agent; antirheumatic drug; apoptosis inducer; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor	low
fenretinide	monocarboxylic acid amide; retinoid	antineoplastic agent; antioxidant	low
geldanamycin	1,4-benzoquinones; ansamycin; carbamate ester; organic heterobicyclic compound	antimicrobial agent; antineoplastic agent; antiviral agent; cysteine protease inhibitor; Hsp90 inhibitor	low
4-oxoretinol	cyclic ketone; enone; primary allylic alcohol; retinoid	antineoplastic agent	low
4-(2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propenyl)benzoic acid	benzoic acids; naphthalenes; retinoid	antineoplastic agent; retinoic acid receptor agonist; teratogenic agent	low
vinorelbine	acetate ester; methyl ester; organic heteropentacyclic compound; organic heterotetracyclic compound; ring assembly; vinca alkaloid	antineoplastic agent; photosensitizing agent	low
centaureidin	trihydroxyflavone; trimethoxyflavone	antineoplastic agent; cyclooxygenase 1 inhibitor; cyclooxygenase 2 inhibitor; plant metabolite	low
3,3'-di-o-methylquercetin	3'-methoxyflavones; dimethoxyflavone; trihydroxyflavone	antibacterial agent; antineoplastic agent; apoptosis inducer; plant metabolite	low
ethyl caffeate	alkyl caffeate ester; ethyl ester; hydroxycinnamic acid	anti-inflammatory agent; antineoplastic agent; metabolite	low
andrographolide	carbobicyclic compound; gamma-lactone; labdane diterpenoid; primary alcohol; secondary alcohol	anti-HIV agent; anti-inflammatory drug; antineoplastic agent; metabolite	low
isoginkgetin	aromatic ether; biflavonoid	antineoplastic agent; EC 3.4.24.35 (gelatinase B) inhibitor; plant metabolite	low
cudraflavone c	tetrahydroxyflavone	antibacterial agent; antineoplastic agent; plant metabolite	low
neobavaisoflavone	7-hydroxyisoflavones	antineoplastic agent; EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor; plant metabolite; platelet aggregation inhibitor	low
neoglycyrol	aromatic ether; coumestans; delta-lactone; polyphenol	antineoplastic agent; plant metabolite	low
5,7-dihydroxy-6-methoxy-2-phenylchromen-4-one	dihydroxyflavone; monomethoxyflavone	antineoplastic agent; EC 1.14.13.39 (nitric oxide synthase) inhibitor	low
spiraeoside	beta-D-glucoside; flavonols; monosaccharide derivative; quercetin O-glucoside; tetrahydroxyflavone	antineoplastic agent; antioxidant; plant metabolite	low
rhamnazin	aromatic ether; dimethoxyflavone; phenols; trihydroxyflavone	antineoplastic agent; plant metabolite	low
oridonin	cyclic hemiketal; enone; ent-kaurane diterpenoid; organic heteropentacyclic compound; secondary alcohol	angiogenesis inhibitor; anti-asthmatic agent; antibacterial agent; antineoplastic agent; apoptosis inducer; plant metabolite	low
pd 166866	biaryl; dimethoxybenzene; primary arylamine; pyridopyrimidine; ureas	angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
bosutinib	aminoquinoline; aromatic ether; dichlorobenzene; N-methylpiperazine; nitrile; tertiary amino compound	antineoplastic agent; tyrosine kinase inhibitor	low
semaxinib	olefinic compound; oxindoles; pyrroles	angiogenesis modulating agent; antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; vascular endothelial growth factor receptor antagonist	low
su 11248	monocarboxylic acid amide; pyrroles	angiogenesis inhibitor; antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; immunomodulator; neuroprotective agent; vascular endothelial growth factor receptor antagonist	low
palbociclib	aminopyridine; aromatic ketone; cyclopentanes; piperidines; pyridopyrimidine; secondary amino compound; tertiary amino compound	antineoplastic agent; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor	low
mitoguazone	guanidines; hydrazone	antineoplastic agent; apoptosis inducer; EC 4.1.1.50 (adenosylmethionine decarboxylase) inhibitor	low
reumycin	carbonyl compound; pyrimidotriazine	antimicrobial agent; antineoplastic agent; bacterial metabolite	low
ergosterol-5,8-peroxide	3beta-sterol; ergostanoid; organic peroxide; phytosterols	antimycobacterial drug; antineoplastic agent; metabolite; trypanocidal drug	low
ermanin	dihydroxyflavone; dimethoxyflavone	anti-inflammatory agent; antimycobacterial drug; antineoplastic agent; apoptosis inducer; plant metabolite	low
romidepsin	cyclodepsipeptide; heterocyclic antibiotic; organic disulfide	antineoplastic agent; EC 3.5.1.98 (histone deacetylase) inhibitor	low
sulindac sulfide	aryl sulfide; monocarboxylic acid; organofluorine compound	antineoplastic agent; apoptosis inducer; non-steroidal anti-inflammatory drug	low
bay 11-7085	benzenes; nitrile; sulfone	anti-inflammatory agent; antibacterial agent; antineoplastic agent; apoptosis inducer; autophagy inducer; EC 2.7.11.10 (IkappaB kinase) inhibitor; ferroptosis inducer; NF-kappaB inhibitor	low
macluraxanthone b	phenols; xanthones	anti-HIV agent; antineoplastic agent; metabolite	low
flavokawain b	chalcones; dimethoxybenzene; phenols	anti-inflammatory agent; antileishmanial agent; antineoplastic agent; apoptosis inducer; metabolite	low
tamsulosin hydrochloride	hydrochloride	alpha-adrenergic antagonist; antineoplastic agent	low
batimastat	hydroxamic acid; L-phenylalanine derivative; organic sulfide; secondary carboxamide; thiophenes; triamide	angiogenesis inhibitor; antineoplastic agent; matrix metalloproteinase inhibitor	low
glyceryl behenate	1-monoglyceride; fatty acid ester	antineoplastic agent; plant metabolite	low
jaceosidin	dimethoxyflavone; trihydroxyflavone	anti-allergic agent; anti-inflammatory agent; antineoplastic agent; apoptosis inducer; metabolite	low
5,7,3'-trihydroxy-3,4'-dimethoxyflavone	dimethoxyflavone; trihydroxyflavone	antineoplastic agent; metabolite	low
pederin	cyclic ketal; diol; oxanes; polyketide; secondary alcohol; secondary carboxamide	antimitotic; antineoplastic agent; bacterial metabolite; vesicant	low
artocarpin lectin	monomethoxyflavone; trihydroxyflavone	antineoplastic agent; metabolite	low
cisplatin	diamminedichloroplatinum	antineoplastic agent; apoptosis inducer; cross-linking reagent; ferroptosis inducer; genotoxin; mutagen; nephrotoxin; photosensitizing agent	low
bleomycin	bleomycin	antineoplastic agent; metabolite	low
beta-aminopropionitrile fumarate (2:1)	fumarate salt	antineoplastic agent; antirheumatic drug; collagen cross-linking inhibitor; plant metabolite	low
gamma-mangostin	phenols; xanthones	antineoplastic agent; plant metabolite; protein kinase inhibitor	low
demethoxycurcumin	beta-diketone; diarylheptanoid; enone; polyphenol	anti-inflammatory agent; antineoplastic agent; metabolite	low
cystothiazole a	1,3-thiazoles; biaryl; enoate ester; enol ether; methyl ester; organonitrogen heterocyclic antibiotic	antifungal agent; antineoplastic agent; bacterial metabolite	low
lespenefril	alpha-L-rhamnoside; dihydroxyflavone; glycosyloxyflavone; monosaccharide derivative; polyphenol	anti-inflammatory agent; antidepressant; antineoplastic agent; apoptosis inducer; bone density conservation agent; hypoglycemic agent; immunomodulator; plant metabolite	low
baohuoside i	glycosyloxyflavone	anti-inflammatory agent; antineoplastic agent; apoptosis inducer; plant metabolite	low
arglabin	epoxide; gamma-lactone; organic heterotetracyclic compound; sesquiterpene lactone	antineoplastic agent; metabolite	low
3-(3-pyridinyl)-1-(4-pyridinyl)-2-propen-1-one	enone; pyridines	angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; autophagy inducer; EC 2.7.1.105 (6-phosphofructo-2-kinase) inhibitor	low
ma-1	carboxamidine; organochlorine compound; pyrimidone; pyrrolidines	antineoplastic agent; EC 2.4.2.4 (thymidine phosphorylase) inhibitor	low
apratoxin a	1,3-thiazoles; apratoxin	antineoplastic agent; metabolite	low
coronardine	alkaloid ester; methyl ester; monoterpenoid indole alkaloid; organic heteropentacyclic compound	antileishmanial agent; antineoplastic agent; apoptosis inducer; plant metabolite	low
ascofuranone	dihydroxybenzaldehyde; meroterpenoid; monochlorobenzenes; olefinic compound; resorcinols; sesquiterpenoid; tetrahydrofuranone	angiogenesis inhibitor; antilipemic drug; antineoplastic agent; antiprotozoal drug; fungal metabolite	low
columbianadin	alpha,beta-unsaturated carboxylic ester; furanocoumarin	anti-inflammatory agent; antineoplastic agent; apoptosis inducer; hepatoprotective agent; plant metabolite; rat metabolite	low
germacrone	germacrane sesquiterpenoid; olefinic compound	androgen antagonist; anti-inflammatory agent; antifeedant; antifungal agent; antimicrobial agent; antineoplastic agent; antioxidant; antitussive; antiviral agent; apoptosis inducer; autophagy inducer; hepatoprotective agent; insecticide; neuroprotective agent; plant metabolite; volatile oil component	low
rhizoxin	1,3-oxazoles; epoxide; macrolide antibiotic	antimitotic; antineoplastic agent; metabolite	low
sibiromycin	aminoglycoside antibiotic; hemiaminal; phenols; pyrrolobenzodiazepine	antineoplastic agent; bacterial metabolite	low
bryostatin 2	bryostatins; cyclic hemiketal; enoate ester; methyl ester; organic heterotetracyclic compound; secondary alcohol	antineoplastic agent; marine metabolite; protein kinase C agonist	low
manumycin	enamide; epoxide; organic heterobicyclic compound; polyketide; secondary carboxamide; tertiary alcohol	antiatherosclerotic agent; antimicrobial agent; antineoplastic agent; apoptosis inducer; bacterial metabolite; EC 1.8.1.9 (thioredoxin reductase) inhibitor; EC 2.5.1.58 (protein farnesyltransferase) inhibitor; marine metabolite	low
thermozymocidin	alpha-amino fatty acid; hydroxy monocarboxylic acid; non-proteinogenic alpha-amino acid; sphingoid	antifungal agent; antimicrobial agent; antineoplastic agent; apoptosis inducer; EC 2.3.1.50 (serine C-palmitoyltransferase) inhibitor; fungal metabolite; immunosuppressive agent	low
asukamycin	enamide; epoxide; organic heterobicyclic compound; polyketide; secondary carboxamide; tertiary alcohol	antibacterial agent; antifungal agent; antimicrobial agent; antineoplastic agent; bacterial metabolite	low
everolimus	cyclic acetal; cyclic ketone; ether; macrolide lactam; primary alcohol; secondary alcohol	anticoronaviral agent; antineoplastic agent; geroprotector; immunosuppressive agent; mTOR inhibitor	low
13(S)-HODE	HODE	antineoplastic agent; human xenobiotic metabolite; mouse metabolite	low
ixabepilone	1,3-thiazoles; beta-hydroxy ketone; epoxide; lactam; macrocycle	antineoplastic agent; microtubule-destabilising agent	low
axitinib	aryl sulfide; benzamides; indazoles; pyridines	antineoplastic agent; tyrosine kinase inhibitor; vascular endothelial growth factor receptor antagonist	low
salvianolic acid B	1-benzofurans; catechols; dicarboxylic acid; enoate ester; polyphenol	anti-inflammatory agent; antidepressant; antineoplastic agent; antioxidant; apoptosis inducer; autophagy inhibitor; cardioprotective agent; hepatoprotective agent; hypoglycemic agent; neuroprotective agent; osteogenesis regulator; plant metabolite	low
l 744832	benzenes; ether; isopropyl ester; secondary carboxamide; sulfone; thiol	antineoplastic agent; EC 2.5.1.58 (protein farnesyltransferase) inhibitor; geroprotector	low
sophoraflavanone a	(2S)-flavan-4-one; 4'-hydroxyflavanones; trihydroxyflavanone	antibacterial agent; antineoplastic agent; metabolite	low
tanespimycin	1,4-benzoquinones; ansamycin; carbamate ester; organic heterobicyclic compound; secondary amino compound	antineoplastic agent; apoptosis inducer; Hsp90 inhibitor	low
manzamine a	alkaloid; beta-carbolines; isoquinolines	animal metabolite; anti-HSV-1 agent; antimalarial; antineoplastic agent; EC 2.7.11.26 (tau-protein kinase) inhibitor; marine metabolite	low
aureothin	4-pyranones; C-nitro compound; ketene acetal; olefinic compound; oxolanes	antibacterial agent; antifungal agent; antineoplastic agent; antiparasitic agent; bacterial metabolite; EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor	low
fostriecin	2-pyranones; olefinic compound; phosphate monoester; polyketide; primary allylic alcohol; secondary allylic alcohol; triol	antineoplastic agent; apoptosis inhibitor; bacterial metabolite; EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor; topoisomerase II inhibitor	low
artesunate	artemisinin derivative; cyclic acetal; dicarboxylic acid monoester; hemisuccinate; semisynthetic derivative; sesquiterpenoid	antimalarial; antineoplastic agent; ferroptosis inducer	low
ru 58668	17beta-hydroxy steroid; 3-hydroxy steroid; aromatic ether; organofluorine compound; sulfone	anti-estrogen; antineoplastic agent; estrogen receptor antagonist	low
soblidotin	tetrapeptide	antineoplastic agent; apoptosis inducer; microtubule-destabilising agent	low
beta-elemene	beta-elemene	antineoplastic agent	low
laulimalide	carboxylic ester; epoxide; macrolide; secondary alcohol; secondary allylic alcohol	animal metabolite; antimitotic; antineoplastic agent; marine metabolite; microtubule-stabilising agent	low
jwh-133	benzochromene; dibenzopyran; organic heterotricyclic compound	analgesic; anti-inflammatory agent; antineoplastic agent; apoptosis inhibitor; CB2 receptor agonist; opioid analgesic; vasodilator agent	low
belinostat	hydroxamic acid; olefinic compound; sulfonamide	antineoplastic agent; EC 3.5.1.98 (histone deacetylase) inhibitor	low
on 01910	N-[2-methoxy-5-({[2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine	antineoplastic agent; apoptosis inducer; EC 2.7.11.21 (polo kinase) inhibitor; microtubule-destabilising agent	low
panobinostat	cinnamamides; hydroxamic acid; methylindole; secondary amino compound	angiogenesis modulating agent; antineoplastic agent; EC 3.5.1.98 (histone deacetylase) inhibitor	low
bml 210	dicarboxylic acid diamide	antineoplastic agent; EC 3.5.1.98 (histone deacetylase) inhibitor	low
bufalin	14beta-hydroxy steroid; 3beta-hydroxy steroid	animal metabolite; anti-inflammatory agent; antineoplastic agent; cardiotonic drug	low
alpha-solanine	glycoalkaloid; organic heterohexacyclic compound; steroid saponin; trisaccharide derivative	antineoplastic agent; apoptosis inducer; phytotoxin; plant metabolite	low
rhosin	D-tryptophan derivative; hydrazone; quinoxaline derivative	antineoplastic agent; RhoA inhibitor; RhoC inhibitor	low
s-allylcysteine	L-alpha-amino acid zwitterion; S-hydrocarbyl-L-cysteine	antineoplastic agent; metabolite	low
2-hydroxy-9-cis-octadecenoic acid	2-hydroxy fatty acid; hydroxy monounsaturated fatty acid; long-chain fatty acid	antihypertensive agent; antineoplastic agent; apoptosis inducer	low
dolastatin 10	1,3-thiazoles; tetrapeptide	animal metabolite; antineoplastic agent; apoptosis inducer; marine metabolite; microtubule-destabilising agent	low
plitidepsin	didemnin	anticoronaviral agent; antineoplastic agent; marine metabolite	low
abiraterone acetate	pyridines; sterol ester	antineoplastic agent; EC 1.14.99.9 (steroid 17alpha-monooxygenase) inhibitor; prodrug	low
lenvatinib	aromatic amide; aromatic ether; cyclopropanes; monocarboxylic acid amide; monochlorobenzenes; phenylureas; quinolines	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; fibroblast growth factor receptor antagonist; orphan drug; vascular endothelial growth factor receptor antagonist	low
nsc 716970	aromatic amine; aromatic ether; indolecarboxamide; organochlorine compound	antineoplastic agent	low
pd 0325901	difluorobenzene; hydroxamic acid ester; monofluorobenzenes; organoiodine compound; propane-1,2-diols; secondary amino compound	antineoplastic agent; EC 2.7.12.2 (mitogen-activated protein kinase kinase) inhibitor	low
midostaurin	benzamides; gamma-lactam; indolocarbazole; organic heterooctacyclic compound	antineoplastic agent; EC 2.7.11.13 (protein kinase C) inhibitor	low
jasplakinolide	cyclodepsipeptide; phenols	actin polymerisation inducer; animal metabolite; antifungal agent; antineoplastic agent; apoptosis inducer; marine metabolite; neuroprotective agent	low
muromonab-cd3	alkaloid; macrocycle; organic heteropentacyclic compound; organonitrogen heterocyclic compound; oxacycle; tertiary amino compound	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; IP3 receptor antagonist; marine metabolite	low
ginsenoside m1	12beta-hydroxy steroid; 3beta-hydroxy-4,4-dimethylsteroid; 3beta-hydroxy steroid; beta-D-glucoside; ginsenoside; tetracyclic triterpenoid	anti-allergic agent; anti-inflammatory agent; antineoplastic agent; hepatoprotective agent; plant metabolite	low
cabazitaxel	tetracyclic diterpenoid	antineoplastic agent; microtubule-stabilising agent	low
elisidepsin	cyclodepsipeptide	antineoplastic agent	low
fr 148083	aromatic ether; macrolide; phenols; secondary alcohol; secondary alpha-hydroxy ketone	antibacterial agent; antineoplastic agent; metabolite; NF-kappaB inhibitor	low
mocetinostat	aminopyrimidine; benzamides; pyridines; secondary amino compound; secondary carboxamide; substituted aniline	antineoplastic agent; apoptosis inducer; autophagy inducer; cardioprotective agent; EC 3.5.1.98 (histone deacetylase) inhibitor; hepatotoxic agent	low
tln 4601	dibenzodiazepine; farnesane sesquiterpenoid; olefinic compound; secondary amine; triol	antineoplastic agent; antioxidant; cathepsin L (EC 3.4.22.15) inhibitor	low
scio-469	aromatic amide; aromatic ketone; chloroindole; dicarboxylic acid diamide; indolecarboxamide; monofluorobenzenes; N-acylpiperazine; N-alkylpiperazine	antineoplastic agent; apoptosis inducer; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor	low
tmc-95a	indoles; lactam; macrocycle; phenols; secondary alcohol; tertiary alcohol	antimicrobial agent; antineoplastic agent; bacterial metabolite; fungal metabolite; proteasome inhibitor	low
cp 724714	2-methoxy-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-quinazolinyl]prop-2-enyl]acetamide	antineoplastic agent; apoptosis inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; hepatotoxic agent	low
9-methoxycanthin-6-one	aromatic ether; indole alkaloid; organic heterotetracyclic compound	antineoplastic agent; antiplasmodial drug; metabolite	low
topopyrone c	naphthochromene; p-quinones; phenols	antimicrobial agent; antineoplastic agent; antiviral agent; EC 5.99.1.2 (DNA topoisomerase) inhibitor; Penicillium metabolite	low
pi103	aromatic amine; morpholines; organic heterotricyclic compound; phenols; tertiary amino compound	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; mTOR inhibitor	low
5-chloro-6-(1-(2-iminopyrrolidinyl) methyl)uracil hydrochloride	hydrochloride; iminium salt	antineoplastic agent; EC 2.4.2.4 (thymidine phosphorylase) inhibitor	low
fty 720p	monoalkyl phosphate; primary alcohol; primary amino compound	antineoplastic agent; immunosuppressive agent; sphingosine-1-phosphate receptor agonist	low
hmr 1275	hydrochloride	antineoplastic agent; antirheumatic drug; apoptosis inducer; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor	low
zm 447439	aromatic ether; benzamides; morpholines; polyether; quinazolines; secondary amino compound; tertiary amino compound	antineoplastic agent; apoptosis inducer; Aurora kinase inhibitor	low
hki 272	nitrile; quinolines	antineoplastic agent; tyrosine kinase inhibitor	low
ginsenoside f2	12beta-hydroxy steroid; beta-D-glucoside; ginsenoside; tetracyclic triterpenoid	antineoplastic agent; apoptosis inducer; plant metabolite	low
ginsenoside rg3	ginsenoside; glycoside; tetracyclic triterpenoid	angiogenesis modulating agent; antineoplastic agent; apoptosis inducer; plant metabolite	low
es-285	amino alcohol; sphingoid	antineoplastic agent	low
nidulalin a	methyl ester; phenols; xanthones	antimicrobial agent; antineoplastic agent; Penicillium metabolite	low
hypothemycin	aromatic ether; diol; enone; epoxide; macrolide; phenols; polyketide; secondary alpha-hydroxy ketone	antifungal agent; antineoplastic agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor; fungal metabolite	low
rucaparib	azepinoindole; caprolactams; organofluorine compound; secondary amino compound	antineoplastic agent; EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor	low
jte 607	hydrochloride	anti-inflammatory agent; antineoplastic agent; apoptosis inducer; cardioprotective agent; CPSF3 inhibitor; prodrug	low
pasireotide	homodetic cyclic peptide; peptide hormone	antineoplastic agent	low
npi 2358	2,5-diketopiperazines; benzenes; imidazoles; olefinic compound	angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; microtubule-destabilising agent	low
rubraxanthone	aromatic ether; polyphenol; xanthones	antibacterial agent; antineoplastic agent; metabolite	low
NNC 55-0396 (free base)	benzimidazoles; cyclopropanecarboxylate ester; organofluorine compound; tertiary amino compound; tetralins	angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; neuroprotective agent; potassium channel blocker; T-type calcium channel blocker	low
sr 11302	alpha,beta-unsaturated monocarboxylic acid; retinoid; toluenes	antineoplastic agent; AP-1 antagonist	low
sch 51344	aromatic amine; aromatic ether; primary alcohol; pyrazoloquinoline; secondary amino compound	antineoplastic agent	low
4alpha-methylergosta-8,24(28)-dien-3,7,11-trione-26-oic acid	11-oxo steroid; 3-oxo steroid; 7-oxo steroid; ergostanoid; monocarboxylic acid; steroid acid	anti-inflammatory agent; antineoplastic agent; plant metabolite	low
osu 03012	antibiotic antifungal drug; aromatic amide; glycine derivative; organofluorine compound; phenanthrenes; pyrazoles	antineoplastic agent; apoptosis inducer; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor	low
ly2090314	diazepinoindole; imidazopyridine; maleimides; monofluorobenzenes; piperidinecarboxamide; ureas	antineoplastic agent; apoptosis inducer; EC 2.7.11.26 (tau-protein kinase) inhibitor; Wnt signalling activator	low
cerberin	acetate ester; cardenolide glycoside; monosaccharide derivative	antineoplastic agent; metabolite	low
pateamine a	1,3-thiazoles; macrodiolide; olefinic compound; primary amino compound; tertiary amino compound	antineoplastic agent; antiviral agent; eukaryotic initiation factor 4F inhibitor; marine metabolite	low
6-hydroxytaxol	taxane diterpenoid; tetracyclic diterpenoid	antineoplastic agent	low
masitinib	1,3-thiazoles; benzamides; N-alkylpiperazine; pyridines	antineoplastic agent; antirheumatic drug; tyrosine kinase inhibitor	low
avenanthramide b	amidobenzoic acid; cinnamamides; monohydroxybenzoic acid; monomethoxybenzene; phenols; secondary carboxamide	antineoplastic agent; apoptosis inducer; phytoalexin	low
ageladine a	alkaloid; aromatic amine; imidazopyridine; organobromine compound; pyrroles	angiogenesis inhibitor; antineoplastic agent; matrix metalloproteinase inhibitor; metabolite	low
ly-2157299	aromatic amide; methylpyridines; monocarboxylic acid amide; pyrrolopyrazole; quinolines	antineoplastic agent; TGFbeta receptor antagonist	low
pazopanib	aminopyrimidine; indazoles; sulfonamide	angiogenesis modulating agent; antineoplastic agent; tyrosine kinase inhibitor; vascular endothelial growth factor receptor antagonist	low
azd 6244	benzimidazoles; bromobenzenes; hydroxamic acid ester; monochlorobenzenes; organofluorine compound; secondary amino compound	anticoronaviral agent; antineoplastic agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor	low
azd2858	aromatic amine; N-methylpiperazine; pyrazines; pyridines; secondary carboxamide; sulfonamide	antineoplastic agent; bone density conservation agent; EC 2.7.11.26 (tau-protein kinase) inhibitor; Wnt signalling activator	low
bibw 2992	aromatic ether; enamide; furans; monochlorobenzenes; organofluorine compound; quinazolines; secondary carboxamide; tertiary amino compound	antineoplastic agent; tyrosine kinase inhibitor	low
bl1521	enamide; hydroxamic acid; monocarboxylic acid amide	antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor	low
jte 013	chloropyridine; pyrazolopyridine	anti-asthmatic agent; anti-inflammatory agent; antineoplastic agent; osteogenesis regulator; pro-angiogenic agent; sphingosine-1-phosphate receptor 2 antagonist	low
holomycin	acetamides; dithiolopyrrolone antibiotic	antibacterial agent; antineoplastic agent; bacterial metabolite; chelator; EC 2.7.7.6 (RNA polymerase) inhibitor; marine metabolite	low
binimetinib	benzimidazoles; bromobenzenes; hydroxamic acid ester; monofluorobenzenes; secondary amino compound	antineoplastic agent; apoptosis inducer; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor	low
aee 788	6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine	angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; epidermal growth factor receptor antagonist; trypanocidal drug	low
saracatinib	aromatic ether; benzodioxoles; diether; N-methylpiperazine; organochlorine compound; oxanes; quinazolines; secondary amino compound	anticoronaviral agent; antineoplastic agent; apoptosis inducer; autophagy inducer; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor; radiosensitizing agent	low
crenolanib	aminopiperidine; aromatic ether; benzimidazoles; oxetanes; quinolines; tertiary amino compound	angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
trilobacin	butenolide; polyketide; triol	antineoplastic agent; plant metabolite	low
manassantin b	benzodioxoles; dimethoxybenzene; lignan; oxolanes; secondary alcohol	antineoplastic agent; metabolite	low
pha 665752	dichlorobenzene; enamide; indolones; N-acylpyrrolidine; pyrrolecarboxamide; secondary carboxamide; sulfone; tertiary carboxamide	antineoplastic agent; c-Met tyrosine kinase inhibitor	low
PB28	aromatic ether; piperazines; tetralins	anticoronaviral agent; antineoplastic agent; apoptosis inducer; sigma-2 receptor agonist	low
tmc-95b	indoles; lactam; macrocycle; phenols; secondary alcohol; tertiary alcohol	antimicrobial agent; antineoplastic agent; fungal metabolite; proteasome inhibitor	low
fr 901464	acetate ester; cyclic hemiketal; monocarboxylic acid amide; pyrans; spiro-epoxide	antimicrobial agent; antineoplastic agent; bacterial metabolite	low
vinflunine	acetate ester; methyl ester; organic heteropentacyclic compound; organic heterotetracyclic compound; semisynthetic derivative; vinca alkaloid	antineoplastic agent	low
homocamptothecin	epsilon-lactone; organic heteropentacyclic compound; organonitrogen heterocyclic compound; tertiary alcohol	antineoplastic agent; EC 5.99.1.2 (DNA topoisomerase) inhibitor	low
3,5-dimethoxy-4-hydroxybenzyl alcohol-4-O-beta-D-glucopyranoside	aromatic ether; benzyl alcohols; beta-D-glucoside; monosaccharide derivative; primary alcohol	antineoplastic agent; metabolite	low
jaspamide b	cyclodepsipeptide; organobromine compound	animal metabolite; antineoplastic agent; marine metabolite	low
ossamycin	cyclic hemiketal; macrolide antibiotic; organic heterotetracyclic compound; secondary alcohol; spiroketal; tertiary alcohol	antineoplastic agent; bacterial metabolite	low
nigranoic acid	dicarboxylic acid; tetracyclic triterpenoid	antineoplastic agent; HIV-1 reverse transcriptase inhibitor; metabolite	low
esculeoside a	azaspiro compound; oxaspiro compound; saponin; steroid alkaloid; steroid saponin	antineoplastic agent; metabolite	low
azadirone	acetate ester; cyclic terpene ketone; furans; limonoid; tetracyclic triterpenoid	antineoplastic agent; antiplasmodial drug; plant metabolite	low
iejimalide b	ether; formamides; macrolide	antineoplastic agent; marine metabolite	low
migrastatin	ether; macrolide antibiotic; piperidones; secondary alcohol	antineoplastic agent; metabolite	low
cembra-2,7,11-triene-4,6-diol	cembrane diterpenoid	antineoplastic agent	low
2,3,6,8-tetrahydroxy-1-(3-methylbut-2-enyl)-5-(2-methylbut-3-en-2-yl)-9h-xanthen-9-one	polyphenol; xanthones	anti-inflammatory agent; antineoplastic agent; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; metabolite	low
regorafenib	(trifluoromethyl)benzenes; aromatic ether; monochlorobenzenes; monofluorobenzenes; phenylureas; pyridinecarboxamide	antineoplastic agent; hepatotoxic agent; tyrosine kinase inhibitor	low
at 7867	monochlorobenzenes; piperidines; pyrazoles	antineoplastic agent; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor	low
ym 155	organic bromide salt	antineoplastic agent; apoptosis inducer; survivin suppressant	low
bielschowskysin	acetate ester; cyclic acetal; diterpenoid; gamma-lactone; organic heterohexacyclic compound	antimalarial; antineoplastic agent; metabolite	low
erastin	aromatic ether; diether; monochlorobenzenes; N-acylpiperazine; N-alkylpiperazine; quinazolines; tertiary carboxamide	antineoplastic agent; ferroptosis inducer; voltage-dependent anion channel inhibitor	low
abt-737	aromatic amine; aryl sulfide; biphenyls; C-nitro compound; monochlorobenzenes; N-arylpiperazine; N-sulfonylcarboxamide; secondary amino compound; tertiary amino compound	anti-allergic agent; anti-inflammatory agent; antineoplastic agent; apoptosis inducer; B-cell lymphoma 2 inhibitor	low
brivanib	aromatic ether; diether; fluoroindole; pyrrolotriazine; secondary alcohol	angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; drug metabolite; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; fibroblast growth factor receptor antagonist	low
rx-3117	organofluorine compound; primary allylic alcohol; triol	antimetabolite; antineoplastic agent; apoptosis inducer; DNA synthesis inhibitor; prodrug	low
ascochlorin	cyclohexanones; dihydroxybenzaldehyde; meroterpenoid; monochlorobenzenes; olefinic compound; resorcinols; sesquiterpenoid	angiogenesis inhibitor; antifungal agent; antineoplastic agent; antiprotozoal drug; fungal metabolite	low
spiculoic acid a	carbobicyclic compound; cyclic ketone; oxo monocarboxylic acid; styrenes	antineoplastic agent; metabolite	low
N(2)-([biphenyl]-4-ylsulfonyl)-N-hydroxy-N(2)-isopropoxy-D-valinamide	D-valine derivative; hydroxamic acid	antineoplastic agent; autophagy inducer; EC 3.4.24.24 (gelatinase A) inhibitor; melanin synthesis inhibitor	low
at 7519	dichlorobenzene; piperidines; pyrazoles; secondary carboxamide	antineoplastic agent; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor	low
ym 216391	1,3-oxazoles; 1,3-thiazoles; azamacrocycle; benzenes; heterodetic cyclic peptide	antineoplastic agent; bacterial metabolite	low
marizomib	beta-lactone; gamma-lactam; organic heterobicyclic compound; organochlorine compound; salinosporamide	antineoplastic agent; proteasome inhibitor	low
er-086526	cyclic ketal; cyclic ketone; macrocycle; polycyclic ether; polyether; primary amino compound	antineoplastic agent; microtubule-destabilising agent	low
obolactone	2-pyranones; 4-pyranones	antineoplastic agent; plant metabolite	low
episilvestrol	dioxanes; ether; methyl ester; organic heterotricyclic compound	antineoplastic agent; metabolite	low
abt 869	aromatic amine; indazoles; phenylureas	angiogenesis inhibitor; antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
azd 1152	anilide; monoalkyl phosphate; monofluorobenzenes; pyrazoles; quinazolines; secondary amino compound; secondary carboxamide; tertiary amino compound	antineoplastic agent; Aurora kinase inhibitor; prodrug	low
pf 00299804	enamide; monochlorobenzenes; monofluorobenzenes; piperidines; quinazolines; secondary amino compound; secondary carboxamide; tertiary amino compound	antineoplastic agent; epidermal growth factor receptor antagonist	low
ki11502	aromatic ether; benzamides; quinolines; thioureas	antineoplastic agent; apoptosis inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
carfilzomib	epoxide; morpholines; tetrapeptide	antineoplastic agent; proteasome inhibitor	low
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine	aminopyridine; aromatic ether; dichlorobenzene; organofluorine compound; pyrazolylpiperidine; racemate	antineoplastic agent; biomarker; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
idelalisib	aromatic amine; organofluorine compound; purines; quinazolines; secondary amino compound	antineoplastic agent; apoptosis inducer; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor	low
crizotinib	3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine	antineoplastic agent; biomarker; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
zstk474	benzimidazoles; morpholines; organofluorine compound; triamino-1,3,5-triazine	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor	low
trametinib	acetamides; aromatic amine; cyclopropanes; organofluorine compound; organoiodine compound; pyridopyrimidine; ring assembly	anticoronaviral agent; antineoplastic agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor; geroprotector	low
lyoniresinol	dimethoxybenzene; lignan; polyphenol; primary alcohol; tetralins	antineoplastic agent; metabolite	low
GDC-0879	indanes; ketoxime; primary alcohol; pyrazoles; pyridines	antineoplastic agent; B-Raf inhibitor	low
physalin b	enone; lactone; organic heteroheptacyclic compound; physalin	antimalarial; antimicrobial agent; antineoplastic agent	low
amrubicinol	diastereoisomeric mixture; quinone; secondary alcohol; tetracenes	antineoplastic agent; apoptosis inducer; topoisomerase II inhibitor	low
silvestrol	dioxanes; ether; methyl ester; organic heterotricyclic compound	antineoplastic agent; metabolite	low
at 13387	benzamides; isoindoles; N-alkylpiperazine; resorcinols; tertiary carboxamide	antineoplastic agent; Hsp90 inhibitor	low
cytotrienin a	cyclopropanecarboxylate ester; ether; hydroquinones; lactam; macrocycle; secondary alcohol	antibacterial agent; antimicrobial agent; antineoplastic agent; apoptosis inducer; metabolite	low
dactolisib	imidazoquinoline; nitrile; quinolines; ring assembly; ureas	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; mTOR inhibitor	low
bgt226	aromatic ether; imidazoquinoline; N-arylpiperazine; organofluorine compound; pyridines	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; mTOR inhibitor	low
2'-methoxykurarinone	4'-hydroxyflavanones; dihydroxyflavanone; dimethoxyflavanone	antineoplastic agent; metabolite	low
gedunin	acetate ester; enone; epoxide; furans; lactone; limonoid; organic heteropentacyclic compound; pentacyclic triterpenoid	antimalarial; antineoplastic agent; Hsp90 inhibitor; plant metabolite	low
monascin	alpha,beta-unsaturated ketone; gamma-lactone; organic heterotricyclic compound; polyketide	antilipemic drug; antineoplastic agent; fungal metabolite; PPARgamma agonist	low
monascorubrin	azaphilone; enone; gamma-lactone; polyketide; triketone	anti-inflammatory agent; antineoplastic agent; biological pigment; food colouring; fungal metabolite; Hsp90 inhibitor	low
5,7-dihydroxy-2-methyl-8-(4-(3-hydroxy-1-methyl)-piperidinyl)-4h-1-benzopyran-4-one	alkaloid; chromones; hydroxypiperidine; resorcinols; tertiary amino compound	anti-inflammatory agent; anti-ulcer drug; anticholesteremic drug; antileishmanial agent; antineoplastic agent; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor; fungal metabolite; plant metabolite	low
SYC-435	benzenes; cyclic hydroxamic acid; pyridone	antineoplastic agent; EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor	low
ligstroside	beta-D-glucoside; diester; methyl ester; phenols; pyrans; secoiridoid glycoside	antineoplastic agent; plant metabolite	low
mogrol	hydroxy seco-steroid; tetracyclic triterpenoid	antineoplastic agent	low
simalikalactone D	cyclic ether; delta-lactone; enone; organic heteropentacyclic compound; quassinoid; secondary alcohol; secondary alpha-hydroxy ketone; triol	antimalarial; antineoplastic agent; antiviral agent; metabolite	low
4-methyl-5-pentylbenzene-1,3-diol	resorcinols	antineoplastic agent	low
mdv 3100	(trifluoromethyl)benzenes; benzamides; imidazolidinone; monofluorobenzenes; nitrile; thiocarbonyl compound	androgen antagonist; antineoplastic agent	low
azd 1152-hqpa	anilide; monofluorobenzenes; primary alcohol; pyrazoles; quinazolines; secondary amino compound; secondary carboxamide; tertiary amino compound	antineoplastic agent; Aurora kinase inhibitor	low
adonixanthin	carotenone; cyclic ketone; secondary alcohol	algal metabolite; animal metabolite; antineoplastic agent; bacterial metabolite; marine metabolite; plant metabolite	low
schweinfurthin g	cyclic ether; organic heterotricyclic compound; resorcinols; stilbenoid	antineoplastic agent; metabolite	low
abarelix	polypeptide	antineoplastic agent; hormone antagonist	low
forapin	peptidyl amide; polypeptide	animal metabolite; antineoplastic agent; apoptosis inducer; EC 2.7.11.13 (protein kinase C) inhibitor; hepatoprotective agent; neuroprotective agent; venom	low
gastrin 17	gastrin	antineoplastic agent	low
gdc-0973	aromatic amine; difluorobenzene; N-acylazetidine; organoiodine compound; piperidines; secondary amino compound; tertiary alcohol	antineoplastic agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor	low
buparlisib	aminopyridine; aminopyrimidine; morpholines; organofluorine compound	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor	low
tubocapsanolide a	4-hydroxy steroid; delta-lactone; enone; epoxy steroid; ergostanoid; secondary alcohol; withanolide	antineoplastic agent; NF-kappaB inhibitor	low
ro5126766	aryloxypyrimidine; coumarins; organofluorine compound; pyridines; sulfamides	antineoplastic agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor	low
pevonedistat	cyclopentanols; indanes; pyrrolopyrimidine; secondary amino compound; sulfamidate	antineoplastic agent; apoptosis inducer	low
tg101209	N-alkylpiperazine; N-arylpiperazine; pyrimidines; secondary amino compound; sulfonamide	antineoplastic agent; apoptosis inducer; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor	low
gsk690693	1,2,5-oxadiazole; acetylenic compound; aromatic amine; aromatic ether; imidazopyridine; piperidines; primary amino compound; tertiary alcohol	antineoplastic agent; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor	low
cnf 2024	2-aminopurines; aromatic ether; organochlorine compound; pyridines	antineoplastic agent; Hsp90 inhibitor	low
ku 0063794	benzyl alcohols; monomethoxybenzene; morpholines; pyridopyrimidine; tertiary amino compound	antineoplastic agent; mTOR inhibitor	low
respirantin	benzamides; cyclodepsipeptide; formamides; phenols	antimicrobial agent; antineoplastic agent; metabolite	low
sm 164	benzenes; organic heterobicyclic compound; secondary carboxamide; triazoles	antineoplastic agent; apoptosis inducer; radiosensitizing agent	low
berkeleydione	beta-diketone; cyclic terpene ketone; meroterpenoid; methyl ester; organic heterotetracyclic compound; terpene lactone; tertiary alcohol; tertiary alpha-hydroxy ketone	antineoplastic agent; cysteine protease inhibitor; Penicillium metabolite	low
lucidenic acid n	cyclic terpene ketone; dioxo monocarboxylic acid; secondary alcohol; tetracyclic triterpenoid	antineoplastic agent; EC 3.1.1.8 (cholinesterase) inhibitor; metabolite	low
bromophycolide a	diterpenoid; macrolide; organobromine compound; phenols; tertiary alcohol	anti-HIV agent; antibacterial agent; antifungal agent; antimalarial; antineoplastic agent; metabolite	low
nnc 55-0396	hydrochloride	angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; neuroprotective agent; potassium channel blocker; T-type calcium channel blocker	low
meclofenamate sodium anhydrous	hydrate	analgesic; anticonvulsant; antineoplastic agent; antipyretic; antirheumatic drug; EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-steroidal anti-inflammatory drug	low
brequinar sodium	organic sodium salt	anticoronaviral agent; antimetabolite; antineoplastic agent; antiviral agent; EC 1.3.5.2 [dihydroorotate dehydrogenase (quinone)] inhibitor; immunosuppressive agent; pyrimidine synthesis inhibitor	low
borrelidin	aliphatic nitrile; diol; macrolide; monocarboxylic acid; secondary alcohol	antifungal agent; antimalarial; antimicrobial agent; antineoplastic agent; apoptosis inducer; bacterial metabolite	low
olaparib	cyclopropanes; monofluorobenzenes; N-acylpiperazine; phthalazines	antineoplastic agent; apoptosis inducer; EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor	low
plx 4720	aromatic ketone; difluorobenzene; organochlorine compound; pyrrolopyridine; sulfonamide	antineoplastic agent; B-Raf inhibitor	low
lcl161	1,3-thiazoles; aromatic ketone; L-alanine derivative; monofluorobenzenes; N-acylpyrrolidine	antineoplastic agent; apoptosis inducer	low
aspergillide b	bridged compound; cyclic ether; macrolide; secondary alcohol	antineoplastic agent; Aspergillus metabolite	low
tenovin-6	monocarboxylic acid amide; tertiary amino compound; thioureas	antineoplastic agent; p53 activator; Sir2 inhibitor	low
gdc 0449	benzamides; monochlorobenzenes; pyridines; sulfone	antineoplastic agent; Hedgehog signaling pathway inhibitor; SMO receptor antagonist; teratogenic agent	low
bms 754807	pyrazoles; pyridines; pyrrolidines; pyrrolotriazine	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
marinopyrrole a	aromatic ketone; organochlorine compound; phenols; pyrroles	antibacterial agent; antimicrobial agent; antineoplastic agent; bacterial metabolite; marine metabolite	low
delanzomib	C-terminal boronic acid peptide; phenylpyridine; secondary alcohol; threonine derivative	antineoplastic agent; apoptosis inducer; proteasome inhibitor	low
grassypeptolide	cyclodepsipeptide; macrocycle	antineoplastic agent; metabolite	low
pci 32765	acrylamides; aromatic amine; aromatic ether; N-acylpiperidine; pyrazolopyrimidine; tertiary carboxamide	antineoplastic agent; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor	low
ponatinib	(trifluoromethyl)benzenes; acetylenic compound; benzamides; imidazopyridazine; N-methylpiperazine	antineoplastic agent; tyrosine kinase inhibitor	low
spiruchostatin b	macrocyclic lactone; organic disulfide; organic heterobicyclic compound; spiruchostatin	antineoplastic agent; bacterial metabolite; EC 3.5.1.98 (histone deacetylase) inhibitor	low
AMG-208	aromatic ether; quinolines; triazolopyridazine	antineoplastic agent; c-Met tyrosine kinase inhibitor	low
sch772984	biaryl; indazoles; N-acylpiperazine; N-alkylpyrrolidine; N-arylpiperazine; pyridines; pyrimidines; pyrrolidinecarboxamide; secondary carboxamide; tertiary amino compound; tertiary carboxamide	analgesic; antineoplastic agent; apoptosis inducer; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor	low
papuamide b	cyclodepsipeptide; olefinic compound; secondary alcohol; tertiary alcohol	anti-HIV-1 agent; antineoplastic agent; marine metabolite	low
antroquinonol d	enol ether; enone; secondary alcohol	antineoplastic agent; fungal metabolite	low
quizartinib	benzoimidazothiazole; isoxazoles; morpholines; phenylureas	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; necroptosis inhibitor	low
6-methoxyspirotryprostatin b	aromatic ether; azaspiro compound; indole alkaloid; indolones	antineoplastic agent; Aspergillus metabolite	low
PP121	aromatic amine; cyclopentanes; pyrazolopyrimidine; pyrrolopyridine	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; tyrosine kinase inhibitor	low
niraparib	benzenes; indazoles; piperidines; primary carboxamide	antineoplastic agent; EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor	low
niraparib	2-[4-(piperidin-3-yl)phenyl]-2H-indazole-7-carboxamide	antineoplastic agent; apoptosis inducer; EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor; radiosensitizing agent	low
navitoclax	aryl sulfide; monochlorobenzenes; morpholines; N-sulfonylcarboxamide; organofluorine compound; piperazines; secondary amino compound; sulfone; tertiary amino compound	antineoplastic agent; apoptosis inducer; B-cell lymphoma 2 inhibitor	low
lucitanib	aromatic ether; cyclopropanes; naphthalenecarboxamide; primary amino compound; quinolines	antineoplastic agent; fibroblast growth factor receptor antagonist; vascular endothelial growth factor receptor antagonist	low
chondramide c	chondramide; indoles; phenols	antineoplastic agent; bacterial metabolite	low
n-(cyanomethyl)-4-(2-((4-(4-morpholinyl)phenyl)amino)-4-pyrimidinyl)benzamide	aminopyrimidine; benzamides; morpholines; nitrile; secondary amino compound; tertiary amino compound	anti-anaemic agent; antineoplastic agent; apoptosis inducer; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor	low
cetrorelix	oligopeptide	antineoplastic agent; GnRH antagonist	low
histrelin	oligopeptide	antineoplastic agent; gonadotropin releasing hormone agonist	low
cabozantinib	aromatic ether; dicarboxylic acid diamide; organofluorine compound; quinolines	antineoplastic agent; tyrosine kinase inhibitor	low
salvileucalin b	bridged compound; diterpenoid; furans; gamma-lactone	antineoplastic agent; metabolite	low
incb-018424	nitrile; pyrazoles; pyrrolopyrimidine	antineoplastic agent; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor	low
poziotinib	acrylamides; aromatic ether; dichlorobenzene; diether; monofluorobenzenes; N-acylpiperidine; quinazolines; secondary amino compound; substituted aniline	antineoplastic agent; apoptosis inducer; epidermal growth factor receptor antagonist	low
asp3026	aromatic amine; diamino-1,3,5-triazine; monomethoxybenzene; N-methylpiperazine; piperidines; secondary amino compound; sulfone	antimalarial; antineoplastic agent; apoptosis inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; EC 6.1.1.6 (lysine--tRNA ligase) inhibitor	low
entrectinib	benzamides; difluorobenzene; indazoles; N-methylpiperazine; oxanes; secondary amino compound; secondary carboxamide	antibacterial agent; antineoplastic agent; apoptosis inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
pexidartinib	aminopyridine; organochlorine compound; organofluorine compound; pyrrolopyridine; secondary amino compound	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
TAK-580	1,3-thiazolecarboxamide; aminopyrimidine; chloropyridine; organofluorine compound; pyrimidinecarboxamide; secondary carboxamide	antineoplastic agent; apoptosis inducer; B-Raf inhibitor	low
glasdegib	benzimidazoles; nitrile; phenylureas; piperidines	antineoplastic agent; Hedgehog signaling pathway inhibitor; SMO receptor antagonist	low
gsk 2126458	aromatic ether; difluorobenzene; pyridazines; pyridines; quinolines; sulfonamide	anticoronaviral agent; antineoplastic agent; autophagy inducer; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; mTOR inhibitor; radiosensitizing agent	low
ixazomib	benzamides; boronic acids; dichlorobenzene; glycine derivative	antineoplastic agent; apoptosis inducer; drug metabolite; orphan drug; proteasome inhibitor	low
cx 5461	diazepine; naphthyridine derivative; organic heterotetracyclic compound; pyrazines; secondary carboxamide	antineoplastic agent; apoptosis inducer; EC 2.7.7.6 (RNA polymerase) inhibitor	low
(5-(2,4-bis((3s)-3-methylmorpholin-4-yl)pyrido(2,3-d)pyrimidin-7-yl)-2-methoxyphenyl)methanol	benzyl alcohols; morpholines; pyridopyrimidine; tertiary amino compound	antineoplastic agent; apoptosis inducer; mTOR inhibitor	low
plx4032	aromatic ketone; difluorobenzene; monochlorobenzenes; pyrrolopyridine; sulfonamide	antineoplastic agent; B-Raf inhibitor	low
GDC-0623	hydroxamic acid ester; imidazopyridine; monofluorobenzenes; organoiodine compound; primary alcohol; secondary amino compound; substituted aniline	antineoplastic agent; apoptosis inducer; EC 2.7.12.2 (mitogen-activated protein kinase kinase) inhibitor	low
INDY	benzothiazoles; enone; organic hydroxy compound	antineoplastic agent; drug metabolite; EC 2.7.12.1 (dual-specificity kinase) inhibitor	low
7,8-dihydroxyflavanone	dihydroxyflavanone	antineoplastic agent; metabolite	low
dabrafenib	1,3-thiazoles; aminopyrimidine; organofluorine compound; sulfonamide	anticoronaviral agent; antineoplastic agent; B-Raf inhibitor	low
cblc137	aromatic ketone; carbazoles; methyl ketone; secondary amino compound; tertiary amino compound	antineoplastic agent; apoptosis inducer; NF-kappaB inhibitor; p53 activator	low
2,3-dihydro-3beta-O-sulfate withaferin A	27-hydroxy steroid; 4-hydroxy steroid; delta-lactone; epoxy steroid; ergostanoid; primary alcohol; steroid sulfate; withanolide	antineoplastic agent; metabolite; plant metabolite	low
leachianone a	4'-hydroxyflavanones; monomethoxyflavanone; trihydroxyflavanone	antimalarial; antineoplastic agent; metabolite	low
thiopental sodium	organochlorine compound; piperazines; pyrimidines	antineoplastic agent; tyrosine kinase inhibitor	low
EG00229	benzothiadiazole; dicarboxylic acid monoamide; L-arginine derivative; secondary carboxamide; sulfonamide; thiophenes	angiogenesis inhibitor; antineoplastic agent; neuropilin receptor antagonist	low
jadomycin b	glycoside; jadomycin; organic heteropentacyclic compound	antibacterial agent; antineoplastic agent; apoptosis inducer; Aurora kinase inhibitor; bacterial metabolite	low
tak-632	(trifluoromethyl)benzenes; aromatic ether; benzothiazoles; cyclopropylcarboxamide; monofluorobenzenes; nitrile; secondary carboxamide	antineoplastic agent; apoptosis inducer; B-Raf inhibitor; EC 2.7.11.26 (tau-protein kinase) inhibitor; necroptosis inhibitor	low
chondramide a	chondramide; indoles; phenols	antineoplastic agent; bacterial metabolite	low
englerin a	cinnamate ester; glycolate ester; guaiane sesquiterpenoid	antineoplastic agent; metabolite	low
lrrk2-in1	aromatic amine; aromatic ether; N-acylpiperidine; N-alkylpiperazine; pyrimidobenzodiazepine; secondary amino compound; tertiary amino compound	antineoplastic agent; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor	low
jq1 compound	carboxylic ester; organochlorine compound; tert-butyl ester; thienotriazolodiazepine	angiogenesis inhibitor; anti-inflammatory agent; antineoplastic agent; apoptosis inducer; bromodomain-containing protein 4 inhibitor; cardioprotective agent; ferroptosis inducer	low
ML-210	C-nitro compound; diarylmethane; isoxazoles; monochlorobenzenes; N-acylpiperazine; N-alkylpiperazine; tertiary carboxamide	antineoplastic agent; EC 1.11.1.9 (glutathione peroxidase) inhibitor; ferroptosis inducer; prodrug	low
eurycomanone	cyclic ether; delta-lactone; enone; organic heteropentacyclic compound; pentol; quassinoid; secondary alcohol; secondary alpha-hydroxy ketone; tertiary alcohol	antimalarial; antineoplastic agent; metabolite	low
gilteritinib	aromatic amine; monomethoxybenzene; N-methylpiperazine; oxanes; piperidines; primary carboxamide; pyrazines; secondary amino compound	antineoplastic agent; apoptosis inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
alectinib	aromatic ketone; morpholines; nitrile; organic heterotetracyclic compound; piperidines	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
ML240	aromatic amine; aromatic ether; benzimidazoles; primary amino compound; quinazolines; secondary amino compound	antineoplastic agent	low
torin 1	N-acylpiperazine; N-arylpiperazine; organofluorine compound; pyridoquinoline; quinolines	antineoplastic agent; mTOR inhibitor	low
abt-199	aromatic ether; C-nitro compound; monochlorobenzenes; N-alkylpiperazine; N-arylpiperazine; N-sulfonylcarboxamide; oxanes; pyrrolopyridine	antineoplastic agent; apoptosis inducer; B-cell lymphoma 2 inhibitor	low
pracinostat	benzimidazole; hydroxamic acid; olefinic compound; tertiary amino compound	antimalarial; antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor	low
physalin f	enone; epoxy steroid; lactone; physalin	antileishmanial agent; antimalarial; antineoplastic agent; apoptosis inducer; immunosuppressive agent	low
xl765	aromatic amine; aromatic ether; benzamides; quinoxaline derivative; sulfonamide	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; mTOR inhibitor	low
DMH1	aromatic ether; pyrazolopyrimidine; quinolines	antineoplastic agent; bone morphogenetic protein receptor antagonist; protein kinase inhibitor	low
torin 2	aminopyridine; organofluorine compound; primary amino compound; pyridoquinoline	antineoplastic agent; mTOR inhibitor	low
oligomycin a	antibiotic antifungal agent; diketone; oligomycin; pentol	antineoplastic agent; EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor; nematicide	low
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-(4-(4-ethylpiperazin-1-yl)-phenylamino)pyrimidin-4-yl)-1-methylurea	aminopyrimidine; dichlorobenzene; N-alkylpiperazine; N-arylpiperazine; phenylureas	antineoplastic agent; fibroblast growth factor receptor antagonist	low
3alpha,12alpha-dihydroxy-4alpha-methylergosta-8,24(28)-dien-7,11-dione-26-oic acid	11-oxo steroid; 12alpha-hydroxy steroid; 3alpha-hydroxy steroid; 7-oxo steroid; monocarboxylic acid; secondary alpha-hydroxy ketone; steroid acid	antineoplastic agent; metabolite	low
3alpha-hydroxy-4alpha-methylergosta-8,24(28)-dien-7,11-dione-26-oic acid	11-oxo steroid; 3alpha-hydroxy steroid; 7-oxo steroid; monocarboxylic acid; steroid acid	antineoplastic agent; cholinergic antagonist; metabolite; serotonergic antagonist	low
chir 98014	aminopyrimidine; C-nitro compound; diaminopyridine; dichlorobenzene; imidazoles; secondary amino compound	antineoplastic agent; apoptosis inducer; EC 2.7.11.26 (tau-protein kinase) inhibitor; hypoglycemic agent; tau aggregation inhibitor; Wnt signalling activator	low
gsk2656157	biaryl; indoles; methylpyridines; organofluorine compound; pyrrolopyrimidine; tertiary carboxamide	antineoplastic agent; EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor; PERK inhibitor	low
n-(2-(5-methoxy-2-oxo-2,3-dihydro-1h-indol-3-yl)ethyl)acetamide	acetamides; hydroxyindoles; tryptamines	antineoplastic agent; apoptosis inducer; plant metabolite	low
coumermycin	aromatic amide; coumarins; glycoside; heteroarenecarboxylate ester; pyrroles	antimicrobial agent; antineoplastic agent; bacterial metabolite; DNA synthesis inhibitor; Hsp90 inhibitor; topoisomerase IV inhibitor	low
lfm a13	aromatic amide; dibromobenzene; enamide; enol; nitrile; secondary carboxamide	antineoplastic agent; apoptosis inducer; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor; EC 2.7.11.21 (polo kinase) inhibitor; geroprotector; platelet aggregation inhibitor	low
AZD3463	aminopiperidine; aminopyrimidine; indoles; monomethoxybenzene; organochlorine compound; secondary amino compound; tertiary amino compound	antineoplastic agent; apoptosis inducer; autophagy inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
calicheamicin gamma(1)i	calicheamicin; enediyne antibiotic; organoiodine compound	antineoplastic agent; metabolite	low
asperfuranone	2-benzofurans; cyclic ketone; diol; polyketide; secondary alcohol; tertiary alcohol; tertiary alpha-hydroxy ketone	antineoplastic agent; fungal metabolite	low
ceritinib	aminopyrimidine; aromatic ether; organochlorine compound; piperidines; secondary amino compound; sulfone	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
pelabresib	monochlorobenzenes; organic heterotricyclic compound; primary carboxamide	antineoplastic agent; bromodomain-containing protein 4 inhibitor	low
MK-8353	aromatic ether; dihydropyridine; indazoles; methyl sulfide; N-alkylpyrrolidine; pyridines; pyrrolidinecarboxamide; secondary carboxamide; tertiary carboxamide; triazoles	antineoplastic agent; apoptosis inducer; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor	low
gsk2879552	benzenes; benzoic acids; cyclopropanes; monocarboxylic acid; piperidines; secondary amino compound; tertiary amino compound	antineoplastic agent; EC 1.14.99.66 (lysine-specific histone demethylase 1A) inhibitor	low
ssr128129e	organic sodium salt	antineoplastic agent; fibroblast growth factor receptor antagonist	low
aspergillide a	bridged compound; cyclic ether; macrolide; secondary alcohol	antineoplastic agent; Aspergillus metabolite	low
capilliposide b	alpha-L-arabinopyranoside; bridged compound; cyclic ether; diol; hexacyclic triterpenoid; hexanoate ester; lactol; secondary alcohol; tetrasaccharide derivative; triterpenoid saponin	antineoplastic agent; plant metabolite	low
brasilicardin a	benzoate ester; carbotricyclic compound; diterpenoid; N-acetyl-D-glucosaminide; non-proteinogenic alpha-amino acid; phenols	antimicrobial agent; antineoplastic agent; bacterial metabolite; immunosuppressive agent	low
surfactin A	cyclodepsipeptide; lipopeptide antibiotic; macrocyclic lactone	antibacterial agent; antifungal agent; antineoplastic agent; antiviral agent; metabolite; surfactant	low
acp-196	aromatic amine; benzamides; imidazopyrazine; pyridines; pyrrolidinecarboxamide; secondary carboxamide; tertiary carboxamide; ynone	antineoplastic agent; apoptosis inducer; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor	low
gsk343	aminopyridine; indazoles; N-alkylpiperazine; N-arylpiperazine; pyridone; secondary carboxamide	antineoplastic agent; apoptosis inducer; EC 2.1.1.43 (enhancer of zeste homolog 2) inhibitor	low
myriaporone 3	beta-hydroxy ketone; epoxide; lactol; oxanes; primary alcohol; secondary alcohol	antineoplastic agent; metabolite	low
GSK1059615	pyridines; quinolines; thiazolidinone	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor	low
osimertinib	acrylamides; aminopyrimidine; biaryl; indoles; monomethoxybenzene; secondary amino compound; secondary carboxamide; substituted aniline; tertiary amino compound	antineoplastic agent; epidermal growth factor receptor antagonist	low
ivosidenib	cyanopyridine; monochlorobenzenes; organofluorine compound; pyrrolidin-2-ones; secondary carboxamide; tertiary carboxamide	antineoplastic agent; EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor	low
phleomycin d1	bi-1,3-thiazole; chelate-forming peptide; disaccharide derivative; glycopeptide; guanidines	antibacterial agent; antifungal agent; antimicrobial agent; antineoplastic agent; bacterial metabolite	low
ly3009120	aminotoluene; aromatic amine; biaryl; monofluorobenzenes; phenylureas; pyridopyrimidine; secondary amino compound	antineoplastic agent; apoptosis inducer; autophagy inducer; B-Raf inhibitor; necroptosis inhibitor	low
pf-06463922	aminopyridine; aromatic ether; azamacrocycle; benzamides; cyclic ether; monofluorobenzenes; nitrile; organic heterotetracyclic compound; pyrazoles	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
as 1842856	organofluorine compound; primary amino compound; quinolinemonocarboxylic acid; quinolone; secondary amino compound; tertiary amino compound	anti-obesity agent; antineoplastic agent; apoptosis inducer; autophagy inhibitor; forkhead box protein O1 inhibitor; hypoglycemic agent	low
physalin d	5alpha-hydroxy steroid; 6beta-hydroxy steroid; cyclic ether; enone; lactone; organic heteroheptacyclic compound; physalin	antimalarial; antimycobacterial drug; antineoplastic agent	low
acarbose	chondramide; indoles; organochlorine compound; phenols	antineoplastic agent; bacterial metabolite	low
sr9243	bromobenzenes; sulfonamide; sulfone	antineoplastic agent; apoptosis inducer; liver X receptor inverse agonist	low
CCT251545	azaspiro compound; chloropyridine; pyrazoles	antineoplastic agent; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor; Wnt signalling inhibitor	low
ldc4297	aromatic ether; piperidines; pyrazoles; pyrazolotriazine; secondary amino compound	antineoplastic agent; antiviral agent; apoptosis inducer; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor	low
hg-9-91-01	aminopyrimidine; dimethoxybenzene; N-alkylpiperazine; N-arylpiperazine; phenylureas; secondary amino compound	antineoplastic agent; salt-inducible kinase 2 inhibitor	low
cigb-300	heterodetic cyclic peptide; polypeptide	angiogenesis modulating agent; antineoplastic agent; apoptosis inducer; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor	low
chondramide d	chondramide; indoles; phenols	antineoplastic agent; bacterial metabolite	low
bassianolide	cyclodepsipeptide; cyclooctadepsipeptide	antineoplastic agent; fungal metabolite; insecticide	low
enasidenib	1,3,5-triazines; aminopyridine; aromatic amine; organofluorine compound; secondary amino compound; tertiary alcohol	antineoplastic agent; EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor	low
BDA-366	anthraquinone; epoxide; secondary alcohol; secondary amino compound; tertiary amino compound	antineoplastic agent; apoptosis inducer	low
ebc-46	diester; diterpenoid; organic heteropentacyclic compound; phorbol ester	antineoplastic agent; plant metabolite; protein kinase C agonist	low
THZ531	aminopyrimidine; enamide; indoles; N-acylpiperidine; organochlorine compound; secondary amino compound; secondary carboxamide	antineoplastic agent; apoptosis inducer; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor	low
can 508	aromatic amine; monoazo compound; phenols; pyrazoles	angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor	low
levoleucovorin	5-formyltetrahydrofolic acid	antineoplastic agent; metabolite	low
rifampin	cyclic ketal; hydrazone; N-iminopiperazine; N-methylpiperazine; rifamycins; semisynthetic derivative; zwitterion	angiogenesis inhibitor; antiamoebic agent; antineoplastic agent; antitubercular agent; DNA synthesis inhibitor; EC 2.7.7.6 (RNA polymerase) inhibitor; Escherichia coli metabolite; geroprotector; leprostatic drug; neuroprotective agent; pregnane X receptor agonist; protein synthesis inhibitor	low
azaguanine	nucleobase analogue; triazolopyrimidines	antimetabolite; antineoplastic agent; EC 2.4.2.1 (purine-nucleoside phosphorylase) inhibitor	low
pemetrexed	N-acyl-L-glutamic acid; pyrrolopyrimidine	antimetabolite; antineoplastic agent; EC 1.5.1.3 (dihydrofolate reductase) inhibitor; EC 2.1.1.45 (thymidylate synthase) inhibitor; EC 2.1.2.2 (phosphoribosylglycinamide formyltransferase) inhibitor	low
tirapazamine	aromatic amine; benzotriazines; N-oxide	antibacterial agent; antineoplastic agent; apoptosis inducer	low
pyrazofurin	C-glycosyl compound; pyrazoles	antimetabolite; antimicrobial agent; antineoplastic agent; EC 4.1.1.23 (orotidine-5'-phosphate decarboxylase) inhibitor	low
MMP-9-IN-1	aromatic compound; organic sulfide; organofluorine compound; pyrimidone; secondary carboxamide	antineoplastic agent; EC 3.4.24.35 (gelatinase B) inhibitor	low
hydrazinocurcumin	aromatic ether; olefinic compound; polyphenol; pyrazoles	angiogenesis modulating agent; antineoplastic agent; EC 2.3.1.48 (histone acetyltransferase) inhibitor; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor	low
9-arabinofuranosylguanine	beta-D-arabinoside; purine nucleoside	antineoplastic agent; DNA synthesis inhibitor	low
cerulomycin	aldoxime; aromatic ether; bipyridines; pyridine alkaloid	antineoplastic agent; bacterial metabolite; marine metabolite	low
undecylprodigiosin	alkaloid; aromatic ether; tripyrrole	antibacterial agent; antineoplastic agent; apoptosis inducer; bacterial metabolite; biological pigment; immunosuppressive agent; radiosensitizing agent	low
ver 52296	aromatic amide; isoxazoles; monocarboxylic acid amide; morpholines; resorcinols	angiogenesis inhibitor; antineoplastic agent; Hsp90 inhibitor	low
2-hydroxy-3-(5-((morpholin-4-yl)methyl)pyridin-2-yl)-1h-indole-5-carbonitrile	hydroxyindoles; morpholines; nitrile; pyridines; tertiary amino compound	antineoplastic agent; apoptosis inducer; EC 2.7.11.26 (tau-protein kinase) inhibitor; tau aggregation inhibitor	low
XL413	benzofuropyrimidine; organochlorine compound; pyrrolidines	antineoplastic agent; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor	low
pp242	aromatic amine; biaryl; hydroxyindoles; phenols; primary amino compound; pyrazolopyrimidine	antineoplastic agent; mTOR inhibitor	low
marineosin a	azaspiro compound; ether; macrocycle; oxaspiro compound; pyrroles	antineoplastic agent; metabolite	low
marineosin b	azaspiro compound; ether; macrocycle; oxaspiro compound; pyrroles	antineoplastic agent; metabolite	low
ARS-1620	quinazolines	antineoplastic agent; antiviral agent; inhibitor	low
sotorasib	acrylamides; methylpyridines; monofluorobenzenes; N-acylpiperazine; phenols; pyridopyrimidine; tertiary amino compound; tertiary carboxamide	antineoplastic agent	low
itraconazole	aromatic ether; conazole antifungal drug; cyclic ketal; dichlorobenzene; dioxolane; N-arylpiperazine; triazole antifungal drug; triazoles	EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor; Hedgehog signaling pathway inhibitor; P450 inhibitor	low
u 18666a	hydrochloride	antiviral agent; EC 1.3.1.72 (Delta(24)-sterol reductase) inhibitor; Hedgehog signaling pathway inhibitor; nicotinic antagonist; sterol biosynthesis inhibitor	low

Substance	Classes	Roles	Relationship Strength
pd 173074	aromatic amine; biaryl; dimethoxybenzene; pyridopyrimidine; tertiary amino compound; ureas	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; fibroblast growth factor receptor antagonist	low
ro 48-8071	aromatic ether; aromatic ketone; bromobenzenes; monofluorobenzenes; olefinic compound; tertiary amino compound	antineoplastic agent; EC 5.4.99.7 (lanosterol synthase) inhibitor	low
rtki cpd	aromatic ether; monochlorobenzenes; quinazolines	antineoplastic agent; antiviral agent; epidermal growth factor receptor antagonist; geroprotector	low
amsacrine	acridines; aromatic ether; sulfonamide	antineoplastic agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor	low
chlorambucil	aromatic amine; monocarboxylic acid; nitrogen mustard; organochlorine compound; tertiary amino compound	alkylating agent; antineoplastic agent; carcinogenic agent; drug allergen; immunosuppressive agent	low
ci 994	acetamides; benzamides; substituted aniline	antineoplastic agent; EC 3.5.1.98 (histone deacetylase) inhibitor	low
ciglitazone	aromatic ether; thiazolidinone	antineoplastic agent; insulin-sensitizing drug	low
clofibric acid	aromatic ether; monocarboxylic acid; monochlorobenzenes	anticholesteremic drug; antilipemic drug; antineoplastic agent; herbicide; marine xenobiotic metabolite; PPARalpha agonist	low
fluorouracil	nucleobase analogue; organofluorine compound	antimetabolite; antineoplastic agent; environmental contaminant; immunosuppressive agent; radiosensitizing agent; xenobiotic	low
4-(dimethylamino)-n-(7-(hydroxyamino)-7-oxoheptyl)benzamide	benzamides; hydroxamic acid; secondary carboxamide; tertiary amino compound	antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor	low
methoxsalen	aromatic ether; psoralens	antineoplastic agent; cross-linking reagent; dermatologic drug; photosensitizing agent; plant metabolite	low
entinostat	benzamides; carbamate ester; primary amino compound; pyridines; substituted aniline	antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor	low
n-(2-cyclohexyloxy-4-nitrophenyl)methanesulfonamide	aromatic ether; C-nitro compound; sulfonamide	antineoplastic agent; cyclooxygenase 2 inhibitor	low
pj-34	phenanthridines; secondary carboxamide; tertiary amino compound	angiogenesis inhibitor; anti-inflammatory agent; antiatherosclerotic agent; antineoplastic agent; apoptosis inducer; cardioprotective agent; EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor; neuroprotective agent	low
procarbazine	benzamides; hydrazines	antineoplastic agent	low
imatinib	aromatic amine; benzamides; N-methylpiperazine; pyridines; pyrimidines	antineoplastic agent; apoptosis inducer; tyrosine kinase inhibitor	low
tilorone	aromatic ether; diether; fluoren-9-ones; tertiary amino compound	anti-inflammatory agent; antineoplastic agent; antiviral agent; interferon inducer; nicotinic acetylcholine receptor agonist	low
floxuridine	nucleoside analogue; organofluorine compound; pyrimidine 2'-deoxyribonucleoside	antimetabolite; antineoplastic agent; antiviral drug; radiosensitizing agent	low
vincristine	acetate ester; formamides; methyl ester; organic heteropentacyclic compound; organic heterotetracyclic compound; tertiary alcohol; tertiary amino compound; vinca alkaloid	antineoplastic agent; drug; microtubule-destabilising agent; plant metabolite; tubulin modulator	low
trifluridine	nucleoside analogue; organofluorine compound; pyrimidine 2'-deoxyribonucleoside	antimetabolite; antineoplastic agent; antiviral drug; EC 2.1.1.45 (thymidylate synthase) inhibitor	low
2-fluoroadenine	organofluorine compound; purines	antineoplastic agent	low
glaucine	aporphine alkaloid; organic heterotetracyclic compound; polyether; tertiary amino compound	antibacterial agent; antineoplastic agent; antitussive; muscle relaxant; NF-kappaB inhibitor; plant metabolite; platelet aggregation inhibitor; rat metabolite	low
doxifluridine	organofluorine compound; pyrimidine 5'-deoxyribonucleoside	antimetabolite; antineoplastic agent; prodrug	low
fludarabine phosphate	nucleoside analogue; organofluorine compound; purine arabinonucleoside monophosphate	antimetabolite; antineoplastic agent; antiviral agent; DNA synthesis inhibitor; immunosuppressive agent; prodrug	low
silybin	aromatic ether; benzodioxine; flavonolignan; polyphenol; secondary alpha-hydroxy ketone	antineoplastic agent; antioxidant; hepatoprotective agent; plant metabolite	low
vindesine	methyl ester; organic heteropentacyclic compound; organic heterotetracyclic compound; primary carboxamide; tertiary alcohol; tertiary amino compound; vinca alkaloid	antineoplastic agent	low
brequinar	biphenyls; monocarboxylic acid; monofluorobenzenes; quinolinemonocarboxylic acid	anticoronaviral agent; antimetabolite; antineoplastic agent; antiviral agent; EC 1.3.5.2 [dihydroorotate dehydrogenase (quinone)] inhibitor; immunosuppressive agent; pyrimidine synthesis inhibitor	low
gemcitabine hydrochloride	hydrochloride; organofluorine compound	anticoronaviral agent; antimetabolite; antineoplastic agent; antiviral drug; EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor; immunosuppressive agent; radiosensitizing agent	low
gemcitabine	organofluorine compound; pyrimidine 2'-deoxyribonucleoside	antimetabolite; antineoplastic agent; antiviral drug; DNA synthesis inhibitor; EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor; environmental contaminant; immunosuppressive agent; photosensitizing agent; prodrug; radiosensitizing agent; xenobiotic	low
irinotecan	carbamate ester; delta-lactone; N-acylpiperidine; pyranoindolizinoquinoline; ring assembly; tertiary alcohol; tertiary amino compound	antineoplastic agent; apoptosis inducer; EC 5.99.1.2 (DNA topoisomerase) inhibitor; prodrug	low
capecitabine	carbamate ester; cytidines; organofluorine compound	antimetabolite; antineoplastic agent; prodrug	low
nelfinavir	aryl sulfide; benzamides; organic heterobicyclic compound; phenols; secondary alcohol; tertiary amino compound	antineoplastic agent; HIV protease inhibitor	low
plerixafor	azacycloalkane; azamacrocycle; benzenes; crown amine; secondary amino compound; tertiary amino compound	anti-HIV agent; antineoplastic agent; C-X-C chemokine receptor type 4 antagonist; immunological adjuvant	low
enrofloxacin	cyclopropanes; N-alkylpiperazine; N-arylpiperazine; organofluorine compound; quinolinemonocarboxylic acid; quinolone	antibacterial agent; antimicrobial agent; antineoplastic agent	low
voacamine	alkaloid ester; methyl ester; monoterpenoid indole alkaloid; organic heteropentacyclic compound; tertiary amino compound	angiogenesis inhibitor; antineoplastic agent; plant metabolite	low
uvaretin	aromatic ether; dihydrochalcones; polyketide; resorcinol	antineoplastic agent; plant metabolite	low
fangchinoline	aromatic ether; bisbenzylisoquinoline alkaloid; macrocycle	anti-HIV-1 agent; anti-inflammatory agent; antineoplastic agent; antioxidant; neuroprotective agent; plant metabolite	low
cryptopleurine	alkaloid antibiotic; alkaloid; aromatic ether; organic heteropentacyclic compound	antineoplastic agent; antiviral agent; protein synthesis inhibitor	low
fulvestrant	17beta-hydroxy steroid; 3-hydroxy steroid; organofluorine compound; sulfoxide	antineoplastic agent; estrogen antagonist; estrogen receptor antagonist	low
deguelin	aromatic ether; diether; organic heteropentacyclic compound; rotenones	angiogenesis inhibitor; anti-inflammatory agent; antineoplastic agent; antiviral agent; apoptosis inducer; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor; mitochondrial NADH:ubiquinone reductase inhibitor; plant metabolite	low
ecteinascidin 743	acetate ester; azaspiro compound; bridged compound; hemiaminal; isoquinoline alkaloid; lactone; organic heteropolycyclic compound; organic sulfide; oxaspiro compound; polyphenol; tertiary amino compound	alkylating agent; angiogenesis modulating agent; anti-inflammatory agent; antineoplastic agent; marine metabolite	low
tephrosin	aromatic ether; cyclic ketone; organic heteropentacyclic compound; rotenones	antineoplastic agent; metabolite; pesticide	low
5-(tetradecyloxy)-2-furancarboxylic acid	aromatic ether; furoic acid	antineoplastic agent; apoptosis inducer; EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor; PPARalpha agonist	low
sc 58125	organofluorine compound; pyrazoles; sulfone	antineoplastic agent; cyclooxygenase 2 inhibitor	low
clofarabine	adenosines; organofluorine compound	antimetabolite; antineoplastic agent	low
gefitinib	aromatic ether; monochlorobenzenes; monofluorobenzenes; morpholines; quinazolines; secondary amino compound; tertiary amino compound	antineoplastic agent; epidermal growth factor receptor antagonist	low
ay 25545	acetate ester; aromatic ether; C-glycosyl compound; naphthoisochromene; olefinic compound; phenols; tertiary amine	antimicrobial agent; antineoplastic agent; bacterial metabolite	low
canertinib	monochlorobenzenes; morpholines; organofluorine compound; quinazolines	antineoplastic agent; tyrosine kinase inhibitor	low
actinodaphine	aporphine alkaloid; aromatic ether; organic heteropentacyclic compound; phenols; secondary amino compound	antibacterial agent; antifungal agent; antineoplastic agent; apoptosis inducer; plant metabolite; platelet aggregation inhibitor; topoisomerase inhibitor	low
myricanone	aromatic ether; cyclic ketone; diarylheptanoid; methoxybenzenes; phenols	antineoplastic agent; plant metabolite	low
pannarin	aldehyde; aromatic ether; depsidones; organic heterotricyclic compound; organochlorine compound; phenols	antimicrobial agent; antineoplastic agent; apoptosis inducer; lichen metabolite	low
asperphenamate	benzamides; carboxylic ester; L-phenylalanine derivative	antineoplastic agent	low
erlotinib	aromatic ether; quinazolines; secondary amino compound; terminal acetylenic compound	antineoplastic agent; epidermal growth factor receptor antagonist; protein kinase inhibitor	low
top 53	furonaphthodioxole; gamma-lactone; organic heterotetracyclic compound; phenols; tertiary amino compound	antineoplastic agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor	low
lapatinib	furans; organochlorine compound; organofluorine compound; quinazolines	antineoplastic agent; tyrosine kinase inhibitor	low
2-(4-morpholinoanilino)-6-cyclohexylaminopurine	morpholines; purines; secondary amino compound; tertiary amino compound	adenosine A3 receptor antagonist; antineoplastic agent; Aurora kinase inhibitor; cell dedifferentiation agent	low
sorafenib	(trifluoromethyl)benzenes; aromatic ether; monochlorobenzenes; phenylureas; pyridinecarboxamide	angiogenesis inhibitor; anticoronaviral agent; antineoplastic agent; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor; ferroptosis inducer; tyrosine kinase inhibitor	low
lasofoxifene	aromatic ether; N-alkylpyrrolidine; naphthols; tetralins	antineoplastic agent; bone density conservation agent; cardioprotective agent; estrogen receptor agonist; estrogen receptor antagonist	low
l 778,123	imidazoles; monochlorobenzenes; nitrile; piperazinone; tertiary amino compound	antineoplastic agent; EC 2.5.1.58 (protein farnesyltransferase) inhibitor; EC 2.5.1.59 (protein geranylgeranyltransferase type I) inhibitor	low
diflomotecan	epsilon-lactone; organic heteropentacyclic compound; organofluorine compound; organonitrogen heterocyclic compound; tertiary alcohol	antineoplastic agent; EC 5.99.1.2 (DNA topoisomerase) inhibitor	low
vincaleukoblastine	acetate ester; indole alkaloid fundamental parent; methyl ester; organic heteropentacyclic compound; organic heterotetracyclic compound; tertiary alcohol; tertiary amino compound; vinca alkaloid	antineoplastic agent; immunosuppressive agent; microtubule-destabilising agent; plant metabolite	low
noscapine	aromatic ether; benzylisoquinoline alkaloid; cyclic acetal; isobenzofuranone; organic heterobicyclic compound; organic heterotricyclic compound; tertiary amino compound	antineoplastic agent; antitussive; apoptosis inducer; plant metabolite	low
gant 61	aminal; dialkylarylamine; pyridines; substituted aniline; tertiary amino compound	antineoplastic agent; apoptosis inducer; glioma-associated oncogene inhibitor; Hedgehog signaling pathway inhibitor	low
8-(2-chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-pent-4-yn-1-yl-9H-purin-6-amine	6-aminopurines; acetylenic compound; methoxybenzenes; monochlorobenzenes; organofluorine compound	antineoplastic agent; Hsp90 inhibitor	low
afimoxifene	phenols; tertiary amino compound	antineoplastic agent; estrogen receptor antagonist; metabolite	low
teniposide	aromatic ether; beta-D-glucoside; cyclic acetal; furonaphthodioxole; gamma-lactone; monosaccharide derivative; phenols; thiophenes	antineoplastic agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor	low
prinomastat	aromatic ether; hydroxamic acid; pyridines; sulfonamide; thiomorpholines	antineoplastic agent; EC 3.4.24.35 (gelatinase B) inhibitor; matrix metalloproteinase inhibitor	low
antofine	alkaloid antibiotic; alkaloid; aromatic ether; organic heteropentacyclic compound	angiogenesis inhibitor; anti-inflammatory agent; antimicrobial agent; antineoplastic agent; antiviral agent; phytotoxin; plant metabolite	low
xanthohumol	aromatic ether; chalcones; polyphenol	anti-HIV-1 agent; antineoplastic agent; antiviral agent; apoptosis inducer; EC 2.3.1.20 (diacylglycerol O-acyltransferase) inhibitor; metabolite	low
curcumin	aromatic ether; beta-diketone; diarylheptanoid; enone; polyphenol	anti-inflammatory agent; antifungal agent; antineoplastic agent; biological pigment; contraceptive drug; dye; EC 1.1.1.205 (IMP dehydrogenase) inhibitor; EC 1.1.1.21 (aldehyde reductase) inhibitor; EC 1.1.1.25 (shikimate dehydrogenase) inhibitor; EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor; EC 1.8.1.9 (thioredoxin reductase) inhibitor; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor; EC 3.5.1.98 (histone deacetylase) inhibitor; flavouring agent; food colouring; geroprotector; hepatoprotective agent; immunomodulator; iron chelator; ligand; lipoxygenase inhibitor; metabolite; neuroprotective agent; nutraceutical; radical scavenger	low
sulindac	monocarboxylic acid; organofluorine compound; sulfoxide	analgesic; antineoplastic agent; antipyretic; apoptosis inducer; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug; prodrug; tocolytic agent	low
tamoxifen	stilbenoid; tertiary amino compound	angiogenesis inhibitor; antineoplastic agent; bone density conservation agent; EC 1.2.3.1 (aldehyde oxidase) inhibitor; EC 2.7.11.13 (protein kinase C) inhibitor; estrogen antagonist; estrogen receptor antagonist; estrogen receptor modulator	low
toremifene	aromatic ether; organochlorine compound; tertiary amine	antineoplastic agent; bone density conservation agent; estrogen antagonist; estrogen receptor modulator	low
ospemifene	aromatic ether; organochlorine compound; primary alcohol	anti-inflammatory agent; antineoplastic agent; estrogen receptor modulator	low
tandutinib	aromatic ether; N-arylpiperazine; N-carbamoylpiperazine; phenylureas; piperidines; quinazolines; tertiary amino compound	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
dasatinib	1,3-thiazoles; aminopyrimidine; monocarboxylic acid amide; N-(2-hydroxyethyl)piperazine; N-arylpiperazine; organochlorine compound; secondary amino compound; tertiary amino compound	anticoronaviral agent; antineoplastic agent; tyrosine kinase inhibitor	low
zd 6474	aromatic ether; organobromine compound; organofluorine compound; piperidines; quinazolines; secondary amine	antineoplastic agent; tyrosine kinase inhibitor	low
sc 560	aromatic ether; monochlorobenzenes; organofluorine compound; pyrazoles	angiogenesis modulating agent; antineoplastic agent; apoptosis inducer; cyclooxygenase 1 inhibitor; non-steroidal anti-inflammatory drug	low
daphnoretin	aromatic ether; hydroxycoumarin	antineoplastic agent; antiviral agent; metabolite	low
hinokiflavone	aromatic ether; biflavonoid; hydroxyflavone	antineoplastic agent; metabolite; neuroprotective agent	low
mangostin	aromatic ether; phenols; xanthones	antimicrobial agent; antineoplastic agent; antioxidant; plant metabolite	low
wedelolactone	aromatic ether; coumestans; delta-lactone; polyphenol	antineoplastic agent; apoptosis inducer; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; hepatoprotective agent; metabolite	low
alvocidib	dihydroxyflavone; hydroxypiperidine; monochlorobenzenes; tertiary amino compound	antineoplastic agent; antirheumatic drug; apoptosis inducer; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor	low
isoginkgetin	aromatic ether; biflavonoid	antineoplastic agent; EC 3.4.24.35 (gelatinase B) inhibitor; plant metabolite	low
neoglycyrol	aromatic ether; coumestans; delta-lactone; polyphenol	antineoplastic agent; plant metabolite	low
rhamnazin	aromatic ether; dimethoxyflavone; phenols; trihydroxyflavone	antineoplastic agent; plant metabolite	low
bosutinib	aminoquinoline; aromatic ether; dichlorobenzene; N-methylpiperazine; nitrile; tertiary amino compound	antineoplastic agent; tyrosine kinase inhibitor	low
palbociclib	aminopyridine; aromatic ketone; cyclopentanes; piperidines; pyridopyrimidine; secondary amino compound; tertiary amino compound	antineoplastic agent; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor	low
sulindac sulfide	aryl sulfide; monocarboxylic acid; organofluorine compound	antineoplastic agent; apoptosis inducer; non-steroidal anti-inflammatory drug	low
axitinib	aryl sulfide; benzamides; indazoles; pyridines	antineoplastic agent; tyrosine kinase inhibitor; vascular endothelial growth factor receptor antagonist	low
ru 58668	17beta-hydroxy steroid; 3-hydroxy steroid; aromatic ether; organofluorine compound; sulfone	anti-estrogen; antineoplastic agent; estrogen receptor antagonist	low
lenvatinib	aromatic amide; aromatic ether; cyclopropanes; monocarboxylic acid amide; monochlorobenzenes; phenylureas; quinolines	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; fibroblast growth factor receptor antagonist; orphan drug; vascular endothelial growth factor receptor antagonist	low
nsc 716970	aromatic amine; aromatic ether; indolecarboxamide; organochlorine compound	antineoplastic agent	low
midostaurin	benzamides; gamma-lactam; indolocarbazole; organic heterooctacyclic compound	antineoplastic agent; EC 2.7.11.13 (protein kinase C) inhibitor	low
muromonab-cd3	alkaloid; macrocycle; organic heteropentacyclic compound; organonitrogen heterocyclic compound; oxacycle; tertiary amino compound	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; IP3 receptor antagonist; marine metabolite	low
fr 148083	aromatic ether; macrolide; phenols; secondary alcohol; secondary alpha-hydroxy ketone	antibacterial agent; antineoplastic agent; metabolite; NF-kappaB inhibitor	low
mocetinostat	aminopyrimidine; benzamides; pyridines; secondary amino compound; secondary carboxamide; substituted aniline	antineoplastic agent; apoptosis inducer; autophagy inducer; cardioprotective agent; EC 3.5.1.98 (histone deacetylase) inhibitor; hepatotoxic agent	low
9-methoxycanthin-6-one	aromatic ether; indole alkaloid; organic heterotetracyclic compound	antineoplastic agent; antiplasmodial drug; metabolite	low
pi103	aromatic amine; morpholines; organic heterotricyclic compound; phenols; tertiary amino compound	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; mTOR inhibitor	low
zm 447439	aromatic ether; benzamides; morpholines; polyether; quinazolines; secondary amino compound; tertiary amino compound	antineoplastic agent; apoptosis inducer; Aurora kinase inhibitor	low
hypothemycin	aromatic ether; diol; enone; epoxide; macrolide; phenols; polyketide; secondary alpha-hydroxy ketone	antifungal agent; antineoplastic agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor; fungal metabolite	low
rucaparib	azepinoindole; caprolactams; organofluorine compound; secondary amino compound	antineoplastic agent; EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor	low
rubraxanthone	aromatic ether; polyphenol; xanthones	antibacterial agent; antineoplastic agent; metabolite	low
NNC 55-0396 (free base)	benzimidazoles; cyclopropanecarboxylate ester; organofluorine compound; tertiary amino compound; tetralins	angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; neuroprotective agent; potassium channel blocker; T-type calcium channel blocker	low
sch 51344	aromatic amine; aromatic ether; primary alcohol; pyrazoloquinoline; secondary amino compound	antineoplastic agent	low
osu 03012	antibiotic antifungal drug; aromatic amide; glycine derivative; organofluorine compound; phenanthrenes; pyrazoles	antineoplastic agent; apoptosis inducer; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor	low
pateamine a	1,3-thiazoles; macrodiolide; olefinic compound; primary amino compound; tertiary amino compound	antineoplastic agent; antiviral agent; eukaryotic initiation factor 4F inhibitor; marine metabolite	low
masitinib	1,3-thiazoles; benzamides; N-alkylpiperazine; pyridines	antineoplastic agent; antirheumatic drug; tyrosine kinase inhibitor	low
azd 6244	benzimidazoles; bromobenzenes; hydroxamic acid ester; monochlorobenzenes; organofluorine compound; secondary amino compound	anticoronaviral agent; antineoplastic agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor	low
bibw 2992	aromatic ether; enamide; furans; monochlorobenzenes; organofluorine compound; quinazolines; secondary carboxamide; tertiary amino compound	antineoplastic agent; tyrosine kinase inhibitor	low
saracatinib	aromatic ether; benzodioxoles; diether; N-methylpiperazine; organochlorine compound; oxanes; quinazolines; secondary amino compound	anticoronaviral agent; antineoplastic agent; apoptosis inducer; autophagy inducer; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor; radiosensitizing agent	low
crenolanib	aminopiperidine; aromatic ether; benzimidazoles; oxetanes; quinolines; tertiary amino compound	angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
PB28	aromatic ether; piperazines; tetralins	anticoronaviral agent; antineoplastic agent; apoptosis inducer; sigma-2 receptor agonist	low
3,5-dimethoxy-4-hydroxybenzyl alcohol-4-O-beta-D-glucopyranoside	aromatic ether; benzyl alcohols; beta-D-glucoside; monosaccharide derivative; primary alcohol	antineoplastic agent; metabolite	low
regorafenib	(trifluoromethyl)benzenes; aromatic ether; monochlorobenzenes; monofluorobenzenes; phenylureas; pyridinecarboxamide	antineoplastic agent; hepatotoxic agent; tyrosine kinase inhibitor	low
erastin	aromatic ether; diether; monochlorobenzenes; N-acylpiperazine; N-alkylpiperazine; quinazolines; tertiary carboxamide	antineoplastic agent; ferroptosis inducer; voltage-dependent anion channel inhibitor	low
abt-737	aromatic amine; aryl sulfide; biphenyls; C-nitro compound; monochlorobenzenes; N-arylpiperazine; N-sulfonylcarboxamide; secondary amino compound; tertiary amino compound	anti-allergic agent; anti-inflammatory agent; antineoplastic agent; apoptosis inducer; B-cell lymphoma 2 inhibitor	low
brivanib	aromatic ether; diether; fluoroindole; pyrrolotriazine; secondary alcohol	angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; drug metabolite; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; fibroblast growth factor receptor antagonist	low
rx-3117	organofluorine compound; primary allylic alcohol; triol	antimetabolite; antineoplastic agent; apoptosis inducer; DNA synthesis inhibitor; prodrug	low
azd 1152	anilide; monoalkyl phosphate; monofluorobenzenes; pyrazoles; quinazolines; secondary amino compound; secondary carboxamide; tertiary amino compound	antineoplastic agent; Aurora kinase inhibitor; prodrug	low
pf 00299804	enamide; monochlorobenzenes; monofluorobenzenes; piperidines; quinazolines; secondary amino compound; secondary carboxamide; tertiary amino compound	antineoplastic agent; epidermal growth factor receptor antagonist	low
ki11502	aromatic ether; benzamides; quinolines; thioureas	antineoplastic agent; apoptosis inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
carfilzomib	epoxide; morpholines; tetrapeptide	antineoplastic agent; proteasome inhibitor	low
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine	aminopyridine; aromatic ether; dichlorobenzene; organofluorine compound; pyrazolylpiperidine; racemate	antineoplastic agent; biomarker; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
idelalisib	aromatic amine; organofluorine compound; purines; quinazolines; secondary amino compound	antineoplastic agent; apoptosis inducer; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor	low
zstk474	benzimidazoles; morpholines; organofluorine compound; triamino-1,3,5-triazine	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor	low
trametinib	acetamides; aromatic amine; cyclopropanes; organofluorine compound; organoiodine compound; pyridopyrimidine; ring assembly	anticoronaviral agent; antineoplastic agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor; geroprotector	low
at 13387	benzamides; isoindoles; N-alkylpiperazine; resorcinols; tertiary carboxamide	antineoplastic agent; Hsp90 inhibitor	low
bgt226	aromatic ether; imidazoquinoline; N-arylpiperazine; organofluorine compound; pyridines	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; mTOR inhibitor	low
5,7-dihydroxy-2-methyl-8-(4-(3-hydroxy-1-methyl)-piperidinyl)-4h-1-benzopyran-4-one	alkaloid; chromones; hydroxypiperidine; resorcinols; tertiary amino compound	anti-inflammatory agent; anti-ulcer drug; anticholesteremic drug; antileishmanial agent; antineoplastic agent; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor; fungal metabolite; plant metabolite	low
mdv 3100	(trifluoromethyl)benzenes; benzamides; imidazolidinone; monofluorobenzenes; nitrile; thiocarbonyl compound	androgen antagonist; antineoplastic agent	low
azd 1152-hqpa	anilide; monofluorobenzenes; primary alcohol; pyrazoles; quinazolines; secondary amino compound; secondary carboxamide; tertiary amino compound	antineoplastic agent; Aurora kinase inhibitor	low
buparlisib	aminopyridine; aminopyrimidine; morpholines; organofluorine compound	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor	low
ro5126766	aryloxypyrimidine; coumarins; organofluorine compound; pyridines; sulfamides	antineoplastic agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor	low
gsk690693	1,2,5-oxadiazole; acetylenic compound; aromatic amine; aromatic ether; imidazopyridine; piperidines; primary amino compound; tertiary alcohol	antineoplastic agent; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor	low
cnf 2024	2-aminopurines; aromatic ether; organochlorine compound; pyridines	antineoplastic agent; Hsp90 inhibitor	low
ku 0063794	benzyl alcohols; monomethoxybenzene; morpholines; pyridopyrimidine; tertiary amino compound	antineoplastic agent; mTOR inhibitor	low
respirantin	benzamides; cyclodepsipeptide; formamides; phenols	antimicrobial agent; antineoplastic agent; metabolite	low
tenovin-6	monocarboxylic acid amide; tertiary amino compound; thioureas	antineoplastic agent; p53 activator; Sir2 inhibitor	low
gdc 0449	benzamides; monochlorobenzenes; pyridines; sulfone	antineoplastic agent; Hedgehog signaling pathway inhibitor; SMO receptor antagonist; teratogenic agent	low
pci 32765	acrylamides; aromatic amine; aromatic ether; N-acylpiperidine; pyrazolopyrimidine; tertiary carboxamide	antineoplastic agent; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor	low
ponatinib	(trifluoromethyl)benzenes; acetylenic compound; benzamides; imidazopyridazine; N-methylpiperazine	antineoplastic agent; tyrosine kinase inhibitor	low
AMG-208	aromatic ether; quinolines; triazolopyridazine	antineoplastic agent; c-Met tyrosine kinase inhibitor	low
sch772984	biaryl; indazoles; N-acylpiperazine; N-alkylpyrrolidine; N-arylpiperazine; pyridines; pyrimidines; pyrrolidinecarboxamide; secondary carboxamide; tertiary amino compound; tertiary carboxamide	analgesic; antineoplastic agent; apoptosis inducer; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor	low
quizartinib	benzoimidazothiazole; isoxazoles; morpholines; phenylureas	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; necroptosis inhibitor	low
6-methoxyspirotryprostatin b	aromatic ether; azaspiro compound; indole alkaloid; indolones	antineoplastic agent; Aspergillus metabolite	low
navitoclax	aryl sulfide; monochlorobenzenes; morpholines; N-sulfonylcarboxamide; organofluorine compound; piperazines; secondary amino compound; sulfone; tertiary amino compound	antineoplastic agent; apoptosis inducer; B-cell lymphoma 2 inhibitor	low
lucitanib	aromatic ether; cyclopropanes; naphthalenecarboxamide; primary amino compound; quinolines	antineoplastic agent; fibroblast growth factor receptor antagonist; vascular endothelial growth factor receptor antagonist	low
n-(cyanomethyl)-4-(2-((4-(4-morpholinyl)phenyl)amino)-4-pyrimidinyl)benzamide	aminopyrimidine; benzamides; morpholines; nitrile; secondary amino compound; tertiary amino compound	anti-anaemic agent; antineoplastic agent; apoptosis inducer; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor	low
cabozantinib	aromatic ether; dicarboxylic acid diamide; organofluorine compound; quinolines	antineoplastic agent; tyrosine kinase inhibitor	low
poziotinib	acrylamides; aromatic ether; dichlorobenzene; diether; monofluorobenzenes; N-acylpiperidine; quinazolines; secondary amino compound; substituted aniline	antineoplastic agent; apoptosis inducer; epidermal growth factor receptor antagonist	low
entrectinib	benzamides; difluorobenzene; indazoles; N-methylpiperazine; oxanes; secondary amino compound; secondary carboxamide	antibacterial agent; antineoplastic agent; apoptosis inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
pexidartinib	aminopyridine; organochlorine compound; organofluorine compound; pyrrolopyridine; secondary amino compound	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
TAK-580	1,3-thiazolecarboxamide; aminopyrimidine; chloropyridine; organofluorine compound; pyrimidinecarboxamide; secondary carboxamide	antineoplastic agent; apoptosis inducer; B-Raf inhibitor	low
gsk 2126458	aromatic ether; difluorobenzene; pyridazines; pyridines; quinolines; sulfonamide	anticoronaviral agent; antineoplastic agent; autophagy inducer; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; mTOR inhibitor; radiosensitizing agent	low
ixazomib	benzamides; boronic acids; dichlorobenzene; glycine derivative	antineoplastic agent; apoptosis inducer; drug metabolite; orphan drug; proteasome inhibitor	low
(5-(2,4-bis((3s)-3-methylmorpholin-4-yl)pyrido(2,3-d)pyrimidin-7-yl)-2-methoxyphenyl)methanol	benzyl alcohols; morpholines; pyridopyrimidine; tertiary amino compound	antineoplastic agent; apoptosis inducer; mTOR inhibitor	low
dabrafenib	1,3-thiazoles; aminopyrimidine; organofluorine compound; sulfonamide	anticoronaviral agent; antineoplastic agent; B-Raf inhibitor	low
cblc137	aromatic ketone; carbazoles; methyl ketone; secondary amino compound; tertiary amino compound	antineoplastic agent; apoptosis inducer; NF-kappaB inhibitor; p53 activator	low
tak-632	(trifluoromethyl)benzenes; aromatic ether; benzothiazoles; cyclopropylcarboxamide; monofluorobenzenes; nitrile; secondary carboxamide	antineoplastic agent; apoptosis inducer; B-Raf inhibitor; EC 2.7.11.26 (tau-protein kinase) inhibitor; necroptosis inhibitor	low
lrrk2-in1	aromatic amine; aromatic ether; N-acylpiperidine; N-alkylpiperazine; pyrimidobenzodiazepine; secondary amino compound; tertiary amino compound	antineoplastic agent; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor	low
alectinib	aromatic ketone; morpholines; nitrile; organic heterotetracyclic compound; piperidines	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
ML240	aromatic amine; aromatic ether; benzimidazoles; primary amino compound; quinazolines; secondary amino compound	antineoplastic agent	low
torin 1	N-acylpiperazine; N-arylpiperazine; organofluorine compound; pyridoquinoline; quinolines	antineoplastic agent; mTOR inhibitor	low
abt-199	aromatic ether; C-nitro compound; monochlorobenzenes; N-alkylpiperazine; N-arylpiperazine; N-sulfonylcarboxamide; oxanes; pyrrolopyridine	antineoplastic agent; apoptosis inducer; B-cell lymphoma 2 inhibitor	low
pracinostat	benzimidazole; hydroxamic acid; olefinic compound; tertiary amino compound	antimalarial; antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor	low
xl765	aromatic amine; aromatic ether; benzamides; quinoxaline derivative; sulfonamide	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; mTOR inhibitor	low
DMH1	aromatic ether; pyrazolopyrimidine; quinolines	antineoplastic agent; bone morphogenetic protein receptor antagonist; protein kinase inhibitor	low
torin 2	aminopyridine; organofluorine compound; primary amino compound; pyridoquinoline	antineoplastic agent; mTOR inhibitor	low
gsk2656157	biaryl; indoles; methylpyridines; organofluorine compound; pyrrolopyrimidine; tertiary carboxamide	antineoplastic agent; EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor; PERK inhibitor	low
AZD3463	aminopiperidine; aminopyrimidine; indoles; monomethoxybenzene; organochlorine compound; secondary amino compound; tertiary amino compound	antineoplastic agent; apoptosis inducer; autophagy inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
ceritinib	aminopyrimidine; aromatic ether; organochlorine compound; piperidines; secondary amino compound; sulfone	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
MK-8353	aromatic ether; dihydropyridine; indazoles; methyl sulfide; N-alkylpyrrolidine; pyridines; pyrrolidinecarboxamide; secondary carboxamide; tertiary carboxamide; triazoles	antineoplastic agent; apoptosis inducer; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor	low
gsk2879552	benzenes; benzoic acids; cyclopropanes; monocarboxylic acid; piperidines; secondary amino compound; tertiary amino compound	antineoplastic agent; EC 1.14.99.66 (lysine-specific histone demethylase 1A) inhibitor	low
acp-196	aromatic amine; benzamides; imidazopyrazine; pyridines; pyrrolidinecarboxamide; secondary carboxamide; tertiary carboxamide; ynone	antineoplastic agent; apoptosis inducer; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor	low
gsk343	aminopyridine; indazoles; N-alkylpiperazine; N-arylpiperazine; pyridone; secondary carboxamide	antineoplastic agent; apoptosis inducer; EC 2.1.1.43 (enhancer of zeste homolog 2) inhibitor	low
osimertinib	acrylamides; aminopyrimidine; biaryl; indoles; monomethoxybenzene; secondary amino compound; secondary carboxamide; substituted aniline; tertiary amino compound	antineoplastic agent; epidermal growth factor receptor antagonist	low
ivosidenib	cyanopyridine; monochlorobenzenes; organofluorine compound; pyrrolidin-2-ones; secondary carboxamide; tertiary carboxamide	antineoplastic agent; EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor	low
pf-06463922	aminopyridine; aromatic ether; azamacrocycle; benzamides; cyclic ether; monofluorobenzenes; nitrile; organic heterotetracyclic compound; pyrazoles	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
as 1842856	organofluorine compound; primary amino compound; quinolinemonocarboxylic acid; quinolone; secondary amino compound; tertiary amino compound	anti-obesity agent; antineoplastic agent; apoptosis inducer; autophagy inhibitor; forkhead box protein O1 inhibitor; hypoglycemic agent	low
ldc4297	aromatic ether; piperidines; pyrazoles; pyrazolotriazine; secondary amino compound	antineoplastic agent; antiviral agent; apoptosis inducer; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor	low
enasidenib	1,3,5-triazines; aminopyridine; aromatic amine; organofluorine compound; secondary amino compound; tertiary alcohol	antineoplastic agent; EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor	low
BDA-366	anthraquinone; epoxide; secondary alcohol; secondary amino compound; tertiary amino compound	antineoplastic agent; apoptosis inducer	low
MMP-9-IN-1	aromatic compound; organic sulfide; organofluorine compound; pyrimidone; secondary carboxamide	antineoplastic agent; EC 3.4.24.35 (gelatinase B) inhibitor	low
hydrazinocurcumin	aromatic ether; olefinic compound; polyphenol; pyrazoles	angiogenesis modulating agent; antineoplastic agent; EC 2.3.1.48 (histone acetyltransferase) inhibitor; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor	low
cerulomycin	aldoxime; aromatic ether; bipyridines; pyridine alkaloid	antineoplastic agent; bacterial metabolite; marine metabolite	low
undecylprodigiosin	alkaloid; aromatic ether; tripyrrole	antibacterial agent; antineoplastic agent; apoptosis inducer; bacterial metabolite; biological pigment; immunosuppressive agent; radiosensitizing agent	low
ver 52296	aromatic amide; isoxazoles; monocarboxylic acid amide; morpholines; resorcinols	angiogenesis inhibitor; antineoplastic agent; Hsp90 inhibitor	low
2-hydroxy-3-(5-((morpholin-4-yl)methyl)pyridin-2-yl)-1h-indole-5-carbonitrile	hydroxyindoles; morpholines; nitrile; pyridines; tertiary amino compound	antineoplastic agent; apoptosis inducer; EC 2.7.11.26 (tau-protein kinase) inhibitor; tau aggregation inhibitor	low
sotorasib	acrylamides; methylpyridines; monofluorobenzenes; N-acylpiperazine; phenols; pyridopyrimidine; tertiary amino compound; tertiary carboxamide	antineoplastic agent	low
itraconazole	aromatic ether; conazole antifungal drug; cyclic ketal; dichlorobenzene; dioxolane; N-arylpiperazine; triazole antifungal drug; triazoles	EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor; Hedgehog signaling pathway inhibitor; P450 inhibitor	low

Substance	Studies	Classes	Roles	First Year	Last Year	Average Age	Relationship Strength	2010's
pk 11195	1	aromatic amide; isoquinolines; monocarboxylic acid amide; monochlorobenzenes	antineoplastic agent	2013	2013	11.0	low	1
pd 173074	1	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	2013	2013	11.0	low	1
abt 702	1	bipyridines		2013	2013	11.0	low	1
bicalutamide	1	(trifluoromethyl)benzenes; monocarboxylic acid amide; monofluorobenzenes; nitrile; sulfone; tertiary alcohol		2013	2013	11.0	low	1
buspirone	1	azaspiro compound; N-alkylpiperazine; N-arylpiperazine; organic heteropolycyclic compound; piperidones; pyrimidines	anxiolytic drug; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; sedative; serotonergic agonist	2017	2017	7.0	low	1
verapamil	1	aromatic ether; nitrile; polyether; tertiary amino compound		2013	2013	11.0	low	1
celecoxib	1	organofluorine compound; pyrazoles; sulfonamide; toluenes	cyclooxygenase 2 inhibitor; geroprotector; non-narcotic analgesic; non-steroidal anti-inflammatory drug	2013	2013	11.0	low	1
chelerythrine	1	benzophenanthridine alkaloid; organic cation	antibacterial agent; antineoplastic agent; EC 2.7.11.13 (protein kinase C) inhibitor	2013	2013	11.0	low	1
furosemide	1	chlorobenzoic acid; furans; sulfonamide	environmental contaminant; loop diuretic; xenobiotic	2013	2013	11.0	low	1
gossypol	1			2013	2013	11.0	low	1
fasudil	1	isoquinolines; N-sulfonyldiazepane	antihypertensive agent; calcium channel blocker; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor; geroprotector; neuroprotective agent; nootropic agent; vasodilator agent	2013	2013	11.0	low	1
indirubin-3'-monoxime	1			2013	2013	11.0	low	1
leflunomide	1	(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	2013	2013	11.0	low	1
letrozole	1	nitrile; triazoles	antineoplastic agent; EC 1.14.14.14 (aromatase) inhibitor	2013	2013	11.0	low	1
lg 100268	1			2013	2013	11.0	low	1
metformin	1	guanidines	environmental contaminant; geroprotector; hypoglycemic agent; xenobiotic	2013	2013	11.0	low	1
mitoxantrone	1	dihydroxyanthraquinone	analgesic; antineoplastic agent	2013	2013	11.0	low	1
entinostat	1	benzamides; carbamate ester; primary amino compound; pyridines; substituted aniline	antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor	2013	2013	11.0	low	1
olprinone	1	bipyridines		2013	2013	11.0	low	1
omeprazole	1	aromatic ether; benzimidazoles; pyridines; sulfoxide		2013	2013	11.0	low	1
pioglitazone	1	aromatic ether; pyridines; thiazolidinediones	antidepressant; cardioprotective agent; EC 2.7.1.33 (pantothenate kinase) inhibitor; EC 6.2.1.3 (long-chain-fatty-acid--CoA ligase) inhibitor; ferroptosis inhibitor; geroprotector; hypoglycemic agent; insulin-sensitizing drug; PPARgamma agonist; xenobiotic	2013	2013	11.0	low	1
3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-iodo-1H-indol-2-one	1	indoles		2013	2013	11.0	low	1
riluzole	1	benzothiazoles		2013	2013	11.0	low	1
sb 206553	1	pyrroloindole		2013	2013	11.0	low	1
sb 220025	1	aminopyrimidine; imidazoles; organofluorine compound; piperidines	angiogenesis inhibitor; anti-inflammatory agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor	2013	2013	11.0	low	1
sb 202190	1	imidazoles; organofluorine compound; phenols; pyridines	apoptosis inducer; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor	2013	2013	11.0	low	1
sk&f 86002	1	imidazoles		2013	2013	11.0	low	1
imatinib	1	aromatic amine; benzamides; N-methylpiperazine; pyridines; pyrimidines	antineoplastic agent; apoptosis inducer; tyrosine kinase inhibitor	2013	2013	11.0	low	1
vorinostat	1	dicarboxylic acid diamide; hydroxamic acid	antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor	2013	2013	11.0	low	1
sulfasalazine	1			2013	2013	11.0	low	1
2-[4-(1,2-diphenylbut-1-enyl)phenoxy]-N,N-dimethylethanamine	1	stilbenoid		2013	2013	11.0	low	1
troglitazone	1	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	2013	2013	11.0	low	1
azacitidine	1	N-glycosyl-1,3,5-triazine; nucleoside analogue	antineoplastic agent	2013	2013	11.0	low	1
podophyllotoxin	1	furonaphthodioxole; lignan; organic heterotetracyclic compound	antimitotic; antineoplastic agent; keratolytic drug; microtubule-destabilising agent; plant metabolite; tubulin modulator	2013	2013	11.0	low	1
formestane	1	17-oxo steroid; 3-oxo-Delta(4) steroid; enol; hydroxy steroid	antineoplastic agent; EC 1.14.14.14 (aromatase) inhibitor	2013	2013	11.0	low	1
hydroxychloroquine sulfate	1			2013	2013	11.0	low	1
amiloride hydrochloride, anhydrous	1	hydrochloride	diuretic; sodium channel blocker	2013	2013	11.0	low	1
acadesine	1	1-ribosylimidazolecarboxamide; aminoimidazole; nucleoside analogue	antineoplastic agent; platelet aggregation inhibitor	2013	2013	11.0	low	1
cladribine	1	organochlorine compound; purine 2'-deoxyribonucleoside	antineoplastic agent; immunosuppressive agent	2013	2013	11.0	low	1
zidovudine	1	azide; pyrimidine 2',3'-dideoxyribonucleoside	antimetabolite; antiviral drug; HIV-1 reverse transcriptase inhibitor	2013	2013	11.0	low	1
lonidamine	1	dichlorobenzene; indazoles; monocarboxylic acid	antineoplastic agent; antispermatogenic agent; EC 2.7.1.1 (hexokinase) inhibitor; geroprotector	2013	2013	11.0	low	1
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	2013	2013	11.0	low	1
itraconazole	1	aromatic ether; conazole antifungal drug; cyclic ketal; dichlorobenzene; dioxolane; N-arylpiperazine; triazole antifungal drug; triazoles	EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor; Hedgehog signaling pathway inhibitor; P450 inhibitor	2013	2013	11.0	low	1
pravadoline	1			2013	2013	11.0	low	1
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	2013	2013	11.0	low	1
niguldipine	1	diarylmethane		2013	2013	11.0	low	1
topotecan	1	pyranoindolizinoquinoline	antineoplastic agent; EC 5.99.1.2 (DNA topoisomerase) inhibitor	2013	2013	11.0	low	1
eliprodil	1	monochlorobenzenes; monofluorobenzenes; piperidines; secondary alcohol; tertiary amino compound		2013	2013	11.0	low	1
gemcitabine	1	organofluorine compound; pyrimidine 2'-deoxyribonucleoside	antimetabolite; antineoplastic agent; antiviral drug; DNA synthesis inhibitor; EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor; environmental contaminant; immunosuppressive agent; photosensitizing agent; prodrug; radiosensitizing agent; xenobiotic	2013	2013	11.0	low	1
verapamil hydrochloride	1			2013	2013	11.0	low	1
efavirenz	1	acetylenic compound; benzoxazine; cyclopropanes; organochlorine compound; organofluorine compound	antiviral drug; HIV-1 reverse transcriptase inhibitor	2013	2013	11.0	low	1
bendamustine	1	benzimidazoles		2013	2013	11.0	low	1
caroverine	1	quinoxaline derivative		2013	2013	11.0	low	1
cgs 9343b	1	benzimidazoles		2013	2013	11.0	low	1
telmisartan	1	benzimidazoles; biphenyls; carboxybiphenyl	angiotensin receptor antagonist; antihypertensive agent; EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor; environmental contaminant; xenobiotic	2013	2013	11.0	low	1
2-methoxyestradiol	1	17beta-hydroxy steroid; 3-hydroxy steroid	angiogenesis modulating agent; antimitotic; antineoplastic agent; human metabolite; metabolite; mouse metabolite	2013	2013	11.0	low	1
alacepril	1	dipeptide; thioacetate ester	EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor	2013	2013	11.0	low	1
ubenimex	1			2013	2013	11.0	low	1
vinpocetine	1			2013	2013	11.0	medium	1
deguelin	1	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	2013	2013	11.0	low	1
triptolide	1	diterpenoid; epoxide; gamma-lactam; organic heteroheptacyclic compound	antispermatogenic agent; plant metabolite	2013	2013	11.0	low	1
sr 48692	1	N-acyl-amino acid		2013	2013	11.0	low	1
elacridar	1			2013	2013	11.0	low	1
gefitinib	1	aromatic ether; monochlorobenzenes; monofluorobenzenes; morpholines; quinazolines; secondary amino compound; tertiary amino compound	antineoplastic agent; epidermal growth factor receptor antagonist	2013	2013	11.0	low	1
bay x 1005	1			2013	2013	11.0	low	1
gyki 53655	1			2013	2013	11.0	low	1
ml-3000	1			2013	2013	11.0	low	1
cd 437	1	adamantanes; monocarboxylic acid; naphthoic acid; phenols	apoptosis inducer; retinoic acid receptor gamma agonist	2013	2013	11.0	low	1
docetaxel anhydrous	1	secondary alpha-hydroxy ketone; tetracyclic diterpenoid	antimalarial; antineoplastic agent; photosensitizing agent	2013	2013	11.0	low	1
perifosine	1	ammonium betaine; phospholipid	EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor	2013	2013	11.0	low	1
mk 767	1			2013	2013	11.0	low	1
bazedoxifene acetate	1			2013	2013	11.0	medium	1
canertinib	1	monochlorobenzenes; morpholines; organofluorine compound; quinazolines	antineoplastic agent; tyrosine kinase inhibitor	2013	2013	11.0	low	1
birb 796	1	aromatic ether; morpholines; naphthalenes; pyrazoles; ureas	EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor; immunomodulator	2013	2013	11.0	low	1
tipifarnib	1	imidazoles; monochlorobenzenes; primary amino compound; quinolone	antineoplastic agent; apoptosis inducer; EC 2.5.1.58 (protein farnesyltransferase) inhibitor	2013	2013	11.0	low	1
cyc 202	1	2,6-diaminopurines	antiviral drug; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor	2013	2013	11.0	low	1
sb 203580	1	imidazoles; monofluorobenzenes; pyridines; sulfoxide	EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor; geroprotector; Hsp90 inhibitor; neuroprotective agent	2013	2013	11.0	low	1
enzastaurin	1	indoles; maleimides		2013	2013	11.0	low	1
erlotinib	1	aromatic ether; quinazolines; secondary amino compound; terminal acetylenic compound	antineoplastic agent; epidermal growth factor receptor antagonist; protein kinase inhibitor	2013	2013	11.0	low	1
piboserod	1			2013	2013	11.0	low	1
l 163191	1			2013	2013	11.0	low	1
bd 1047	1	primary amine		2013	2013	11.0	low	1
lapatinib	1	furans; organochlorine compound; organofluorine compound; quinazolines	antineoplastic agent; tyrosine kinase inhibitor	2013	2013	11.0	low	1
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	2013	2013	11.0	low	1
lenalidomide	1	aromatic amine; dicarboximide; isoindoles; piperidones	angiogenesis inhibitor; antineoplastic agent; immunomodulator	2013	2013	11.0	low	1
N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxy-6-quinolinyl]-4-(dimethylamino)-2-butenamide	1	aminoquinoline		2013	2013	11.0	medium	1
sr 142806	1			2013	2013	11.0	low	1
elesclomol	1	carbohydrazide; thiocarbonyl compound	antineoplastic agent; apoptosis inducer	2013	2013	11.0	low	1
nsc 663284	1	quinolone		2013	2013	11.0	low	1
bortezomib	1	amino acid amide; L-phenylalanine derivative; pyrazines	antineoplastic agent; antiprotozoal drug; protease inhibitor; proteasome inhibitor	2013	2013	11.0	low	1
bardoxolone methyl	1	cyclohexenones		2013	2013	11.0	low	1
nsc 23766	1	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	2013	2013	11.0	low	1
gant 61	1	aminal; dialkylarylamine; pyridines; substituted aniline; tertiary amino compound	antineoplastic agent; apoptosis inducer; glioma-associated oncogene inhibitor; Hedgehog signaling pathway inhibitor	2016	2016	8.0	low	1
cyclopamine	1	piperidines	glioma-associated oncogene inhibitor	2012	2012	12.0	low	1
gw 3965	1	diarylmethane		2013	2013	11.0	low	1
y 27632	1	aromatic amide		2013	2013	11.0	low	1
6-bromoindirubin-3'-oxime	1			2013	2013	11.0	low	1
purvalanol b	1	purvalanol	protein kinase inhibitor	2013	2013	11.0	low	1
y-700	1			2013	2013	11.0	low	1
repsox	1	pyrazolopyridine		2013	2013	11.0	low	1
4,4-difluoro-N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-1-cyclohexanecarboxamide	1	tropane alkaloid		2013	2013	11.0	medium	1
s 1033	1	(trifluoromethyl)benzenes; imidazoles; pyridines; pyrimidines; secondary amino compound; secondary carboxamide	anticoronaviral agent; antineoplastic agent; tyrosine kinase inhibitor	2013	2013	11.0	low	1
mercaptopurine	1	aryl thiol; purines; thiocarbonyl compound	anticoronaviral agent; antimetabolite; antineoplastic agent	2013	2013	11.0	low	1
rg108	1	indolyl carboxylic acid		2013	2013	11.0	low	1
stf 083010	1			2013	2013	11.0	medium	1
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-naphthalenecarboxamide	1	naphthalenecarboxamide		2013	2013	11.0	low	1
cct018159	1	benzodioxine; pyrazoles; resorcinols	antineoplastic agent; apoptosis inducer; Hsp90 inhibitor	2013	2013	11.0	low	1
secinh3	1	triazoles		2013	2013	11.0	low	1
jk184	1			2013	2013	11.0	low	1
eggmanone	1			2016	2016	8.0	medium	1
tamoxifen citrate	1	citrate salt	angiogenesis inhibitor; anticoronaviral agent	2013	2013	11.0	low	1
hc-067047	1			2013	2013	11.0	low	1
bi-78d3	1	aryl sulfide		2013	2013	11.0	low	1
gsk 3787	1			2013	2013	11.0	low	1
methyl-thiohydantoin-tryptophan	1	organonitrogen compound; organooxygen compound		2013	2013	11.0	low	1
2-[2-chloro-6-ethoxy-4-[(3-methyl-5-oxo-1-phenyl-4-pyrazolylidene)methyl]phenoxy]acetic acid methyl ester	1	monocarboxylic acid		2013	2013	11.0	medium	1
4-(5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1h-pyrazol-1-yl)benzenesulfonamide	1	sulfonamide		2013	2013	11.0	low	1
LSM-1318	1	oxa-steroid		2013	2013	11.0	low	1
rwj 67657	1			2013	2013	11.0	low	1
6-methyl-2-(phenylethynyl)pyridine	1	acetylenic compound; methylpyridines	anxiolytic drug; metabotropic glutamate receptor antagonist	2013	2013	11.0	low	1
bms 387032	1	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	2013	2013	11.0	low	1
tandutinib	1	aromatic ether; N-arylpiperazine; N-carbamoylpiperazine; phenylureas; piperidines; quinazolines; tertiary amino compound	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	2013	2013	11.0	low	1
vx-745	1	aryl sulfide; dichlorobenzene; difluorobenzene; pyrimidopyridazine	anti-inflammatory drug; apoptosis inducer; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor	2013	2013	11.0	low	1
corlanor	1	hydrochloride	cardiotonic drug	2013	2013	11.0	medium	1
dasatinib	1	1,3-thiazoles; aminopyrimidine; monocarboxylic acid amide; N-(2-hydroxyethyl)piperazine; N-arylpiperazine; organochlorine compound; secondary amino compound; tertiary amino compound	anticoronaviral agent; antineoplastic agent; tyrosine kinase inhibitor	2013	2013	11.0	low	1
zd 6474	1	aromatic ether; organobromine compound; organofluorine compound; piperidines; quinazolines; secondary amine	antineoplastic agent; tyrosine kinase inhibitor	2013	2013	11.0	low	1
compound 968	1	benzophenanthridine	EC 3.5.1.2 (glutaminase) inhibitor	2013	2013	11.0	low	1
sb-224289	1	1,2,4-oxadiazole; azaspiro compound; benzamides; organic heterotetracyclic compound	serotonergic antagonist	2013	2013	11.0	low	1
gw 7647	1	aryl sulfide; monocarboxylic acid; ureas	PPARalpha agonist	2013	2013	11.0	low	1
l 663536	1	aryl sulfide; indoles; monocarboxylic acid; monochlorobenzenes	antineoplastic agent; EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor; leukotriene antagonist	2013	2013	11.0	low	1
1-[6-(4-chlorophenyl)-5-imidazo[2,1-b]thiazolyl]-N-[(3,4-dichlorophenyl)methoxy]methanimine	1	imidazoles		2013	2013	11.0	medium	1
N4-ethyl-N6,1,2-trimethyl-N4-phenylpyrimidin-1-ium-4,6-diamine	1	aromatic amine; tertiary amino compound		2013	2013	11.0	medium	1
2-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-oxo-5-isoquinolinyl]oxy]propanoic acid ethyl ester	1	isoquinolines		2013	2013	11.0	low	1
sch 79797	1	quinazolines		2013	2013	11.0	low	1
4-(5-benzo(1,3)dioxol-5-yl-4-pyridin-2-yl-1h-imidazol-2-yl)benzamide	1	benzamides; benzodioxoles; imidazoles; pyridines	EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	2013	2013	11.0	low	1
1-(4-Fluorophenyl)-3-(3-(4-fluorophenyl)-3-hydroxypropyl)-4-(4-hydroxyphenyl)azetidin-2-one	1	monobactam		2013	2013	11.0	medium	1
imd 0354	1	benzamides		2013	2013	11.0	low	1
ex 527	1	carbazoles; monocarboxylic acid amide; organochlorine compound		2013	2013	11.0	low	1
quercetin	1	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	2013	2013	11.0	low	1
hymecromone	1	hydroxycoumarin	antineoplastic agent; hyaluronic acid synthesis inhibitor	2017	2017	7.0	low	1
genistein	1	7-hydroxyisoflavones	antineoplastic agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; geroprotector; human urinary metabolite; phytoestrogen; plant metabolite; tyrosine kinase inhibitor	2013	2013	11.0	low	1
fenretinide	1	monocarboxylic acid amide; retinoid	antineoplastic agent; antioxidant	2013	2013	11.0	low	1
ter 199	1			2013	2013	11.0	low	1
arachidonylcyclopropylamide	1			2013	2013	11.0	low	1
ly 320135	1	benzofurans		2013	2013	11.0	low	1
pd 166285	1			2013	2013	11.0	low	1
kn 62	1	piperazines		2013	2013	11.0	low	1
su 6656	1			2013	2013	11.0	low	1
semaxinib	1	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	2013	2013	11.0	low	1
su 11248	1	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	2013	2013	11.0	low	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	2013	2013	11.0	low	1
jnj-7706621	1	sulfonamide		2013	2013	11.0	low	1
cisplatin	1	diamminedichloroplatinum	antineoplastic agent; apoptosis inducer; cross-linking reagent; ferroptosis inducer; genotoxin; mutagen; nephrotoxin; photosensitizing agent	2013	2013	11.0	low	1
vx680	1	N-arylpiperazine		2013	2013	11.0	low	1
d 4476	1	imidazoles		2013	2013	11.0	low	1
cyc 116	1			2013	2013	11.0	low	1
bay 19-8004	1			2013	2013	11.0	low	1
axitinib	1	aryl sulfide; benzamides; indazoles; pyridines	antineoplastic agent; tyrosine kinase inhibitor; vascular endothelial growth factor receptor antagonist	2013	2013	11.0	low	1
pai 039	1	indole-3-acetic acids		2013	2013	11.0	low	1
gw2974	1	pyridopyrimidine		2013	2013	11.0	low	1
ispinesib	1	benzamides		2013	2013	11.0	low	1
temsirolimus	1	macrolide lactam		2013	2013	11.0	low	1
pd 184352	1	aminobenzoic acid		2013	2013	11.0	low	1
bibx 1382bs	1	substituted aniline		2013	2013	11.0	low	1
hdac-42	1	amidobenzoic acid		2013	2013	11.0	low	1
[4-[[4-(1-benzothiophen-2-yl)-2-pyrimidinyl]amino]phenyl]-[4-(1-pyrrolidinyl)-1-piperidinyl]methanone	1	benzamides; N-acylpiperidine		2013	2013	11.0	low	1
iniparib	1	carbonyl compound; organohalogen compound		2013	2013	11.0	low	1
mk 0752	1			2013	2013	11.0	low	1
gw 501516	1	1,3-thiazoles; aromatic ether; aryl sulfide; monocarboxylic acid; organofluorine compound	carcinogenic agent; PPARbeta/delta agonist	2013	2013	11.0	low	1
av 412	1			2013	2013	11.0	low	1
ag-041r	1			2013	2013	11.0	low	1
telatinib	1			2013	2013	11.0	low	1
cp 547632	1			2013	2013	11.0	low	1
spc-839	1			2013	2013	11.0	low	1
lenvatinib	1	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	2013	2013	11.0	low	1
andarine	1	acetamides; anilide		2013	2013	11.0	low	1
gw843682x	1	(trifluoromethyl)benzenes		2013	2013	11.0	low	1
pd 0325901	1	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	2013	2013	11.0	low	1
midostaurin	1	benzamides; gamma-lactam; indolocarbazole; organic heterooctacyclic compound	antineoplastic agent; EC 2.7.11.13 (protein kinase C) inhibitor	2013	2013	11.0	low	1
ag 14361	1	benzimidazoles		2013	2013	11.0	low	1
sb 265610	1			2013	2013	11.0	low	1
fr 148083	1	aromatic ether; macrolide; phenols; secondary alcohol; secondary alpha-hydroxy ketone	antibacterial agent; antineoplastic agent; metabolite; NF-kappaB inhibitor	2013	2013	11.0	low	1
mocetinostat	1	aminopyrimidine; benzamides; pyridines; secondary amino compound; secondary carboxamide; substituted aniline	antineoplastic agent; apoptosis inducer; autophagy inducer; cardioprotective agent; EC 3.5.1.98 (histone deacetylase) inhibitor; hepatotoxic agent	2013	2013	11.0	low	1
osi 930	1	aromatic amide		2013	2013	11.0	low	1
ki 20227	1			2013	2013	11.0	low	1
scio-469	1	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	2013	2013	11.0	low	1
ssr 69071	1	pyridopyrimidine		2013	2013	11.0	low	1
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	2013	2013	11.0	low	1
sb 210313	1			2013	2013	11.0	high	1
gw 4064	1	stilbenoid		2013	2013	11.0	low	1
sa 4503	1			2013	2013	11.0	low	1
ic 87114	1	6-aminopurines; biaryl; quinazolines	EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor	2013	2013	11.0	low	1
zibotentan	1	phenylpyridine		2013	2013	11.0	low	1
tivozanib	1	aromatic ether		2013	2013	11.0	low	1
hki 272	1	nitrile; quinolines	antineoplastic agent; tyrosine kinase inhibitor	2013	2013	11.0	low	1
tofacitinib	1	N-acylpiperidine; nitrile; pyrrolopyrimidine; tertiary amino compound	antirheumatic drug; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor	2013	2013	11.0	low	1
bibr 1532	1			2013	2013	11.0	low	1
n-(6-chloro-7-methoxy-9h-beta-carbolin-8-yl)-2-methylnicotinamide	1			2013	2013	11.0	low	1
rucaparib	1	azepinoindole; caprolactams; organofluorine compound; secondary amino compound	antineoplastic agent; EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor	2013	2013	11.0	low	1
cediranib	1	aromatic ether		2013	2013	11.0	low	1
gw0742	1	monocarboxylic acid		2013	2013	11.0	low	1
ps1145	1	beta-carbolines		2013	2013	11.0	low	1
bay 41-8543	1	pyrazolopyridine		2013	2013	11.0	low	1
chir 99021	1	aminopyridine; aminopyrimidine; cyanopyridine; diamine; dichlorobenzene; imidazoles; secondary amino compound	EC 2.7.11.26 (tau-protein kinase) inhibitor	2013	2013	11.0	low	1
sb 525334	1	quinoxaline derivative		2013	2013	11.0	low	1
way-362450	1	indoles		2013	2013	11.0	low	1
masitinib	1	1,3-thiazoles; benzamides; N-alkylpiperazine; pyridines	antineoplastic agent; antirheumatic drug; tyrosine kinase inhibitor	2013	2013	11.0	low	1
bx795	1	ureas		2013	2013	11.0	low	1
pazopanib	1	aminopyrimidine; indazoles; sulfonamide	angiogenesis modulating agent; antineoplastic agent; tyrosine kinase inhibitor; vascular endothelial growth factor receptor antagonist	2013	2013	11.0	low	1
sepantronium	1	organic cation		2013	2013	11.0	low	1
azd 6244	1	benzimidazoles; bromobenzenes; hydroxamic acid ester; monochlorobenzenes; organofluorine compound; secondary amino compound	anticoronaviral agent; antineoplastic agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor	2013	2013	11.0	low	1
1-(2-(1-adamantyl)ethyl)-1-pentyl-3-(3-(4-pyridyl)propyl)urea	1			2013	2013	11.0	low	1
N-(3-cyanophenyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-4-carboxamide	1	1,3,4-oxadiazoles; benzamides; biphenyls; nitrile	EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor	2013	2013	11.0	medium	1
ar c155858	1			2013	2013	11.0	low	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	2013	2013	11.0	low	1
saracatinib	1	aromatic ether; benzodioxoles; diether; N-methylpiperazine; organochlorine compound; oxanes; quinazolines; secondary amino compound	anticoronaviral agent; antineoplastic agent; apoptosis inducer; autophagy inducer; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor; radiosensitizing agent	2013	2013	11.0	low	1
sd-208	1			2013	2013	11.0	low	1
vx 702	1	phenylpyridine		2013	2013	11.0	low	1
volasertib	1			2013	2013	11.0	low	1
PB28	1	aromatic ether; piperazines; tetralins	anticoronaviral agent; antineoplastic agent; apoptosis inducer; sigma-2 receptor agonist	2013	2013	11.0	low	1
azd 7762	1	aromatic amide; thiophenes		2013	2013	11.0	low	1
krp-203	1			2013	2013	11.0	low	1
mk 0354	1			2013	2013	11.0	low	1
regorafenib	1	(trifluoromethyl)benzenes; aromatic ether; monochlorobenzenes; monofluorobenzenes; phenylureas; pyridinecarboxamide	antineoplastic agent; hepatotoxic agent; tyrosine kinase inhibitor	2013	2013	11.0	low	1
acetic acid 2-[4-methyl-8-(4-morpholinylsulfonyl)-1,3-dioxo-2-pyrrolo[3,4-c]quinolinyl]ethyl ester	1	pyrroloquinoline		2013	2013	11.0	low	1
6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)-4-pyrimidinyl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one	1	methoxybenzenes; substituted aniline		2013	2013	11.0	low	1
brivanib	1	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	2013	2013	11.0	low	1
icg 001	1	peptide		2013	2013	11.0	low	1
mp470	1	N-arylpiperazine		2013	2013	11.0	low	1
nu 7441	1	dibenzothiophenes		2013	2013	11.0	low	1
at 7519	1	dichlorobenzene; piperidines; pyrazoles; secondary carboxamide	antineoplastic agent; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor	2013	2013	11.0	low	1
bi 2536	1			2013	2013	11.0	low	1
danusertib	1	piperazines		2013	2013	11.0	low	1
N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzamide	1	benzamides		2013	2013	11.0	low	1
N-[5-[[5-[(4-acetyl-1-piperazinyl)-oxomethyl]-4-methoxy-2-methylphenyl]thio]-2-thiazolyl]-4-[(3,3-dimethylbutan-2-ylamino)methyl]benzamide	1	benzamides		2013	2013	11.0	low	1
abt 869	1	aromatic amine; indazoles; phenylureas	angiogenesis inhibitor; antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	2013	2013	11.0	low	1
dorsomorphin	1	aromatic ether; piperidines; pyrazolopyrimidine; pyridines	bone morphogenetic protein receptor antagonist; EC 2.7.11.31 {[hydroxymethylglutaryl-CoA reductase (NADPH)] kinase} inhibitor	2013	2013	11.0	low	1
ac 261066	1			2013	2013	11.0	low	1
carfilzomib	1	epoxide; morpholines; tetrapeptide	antineoplastic agent; proteasome inhibitor	2013	2013	11.0	low	1
gw9508	1	aromatic amine		2013	2013	11.0	low	1
jnj 26854165	1			2013	2013	11.0	low	1
pf 573228	1	quinolines		2013	2013	11.0	low	1
gw 2580	1			2013	2013	11.0	low	1
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	1
crizotinib	1	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	2013	2013	11.0	low	1
5-(5,6-dimethoxy-1-benzimidazolyl)-3-[(2-methylsulfonylphenyl)methoxy]-2-thiophenecarbonitrile	1	benzimidazoles		2013	2013	11.0	low	1
4-[2-(2-chloro-4-fluoroanilino)-5-methyl-4-pyrimidinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide	1	aromatic amide; heteroarene		2013	2013	11.0	low	1
osi 906	1	cyclobutanes; quinolines		2013	2013	11.0	low	1
ly2109761	1			2013	2013	11.0	low	1
chir-265	1	aromatic ether		2013	2013	11.0	low	1
motesanib	1	pyridinecarboxamide		2013	2013	11.0	low	1
az-628	1	benzamides		2013	2013	11.0	low	1
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	2013	2013	11.0	low	1
pf-562,271	1	indoles		2013	2013	11.0	low	1
veliparib	1	benzimidazoles	EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor	2013	2013	11.0	low	1
ku-0060648	1	dibenzothiophenes		2013	2013	11.0	low	1
dactolisib	1	imidazoquinoline; nitrile; quinolines; ring assembly; ureas	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; mTOR inhibitor	2013	2013	11.0	low	1
palomid 529	1			2013	2013	11.0	low	1
tosedostat	1	carboxylic ester; hydroxamic acid; secondary carboxamide		2013	2013	11.0	low	1
mdv 3100	1	(trifluoromethyl)benzenes; benzamides; imidazolidinone; monofluorobenzenes; nitrile; thiocarbonyl compound	androgen antagonist; antineoplastic agent	2013	2013	11.0	low	1
ku 60019	1			2013	2013	11.0	low	1
gsk 461364	1	(trifluoromethyl)benzenes		2013	2013	11.0	low	1
n-(3,4-difluoro-2-(2-fluoro-4-iodophenylamino)-6-methoxyphenyl)-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide	1			2013	2013	11.0	low	1
nvp-tae684	1	piperidines		2013	2013	11.0	low	1
4-methyl-3-(2-(2-morpholinoethylamino)quinazolin-6-yl)-n-(3-(trifluoromethyl)phenyl)benzamide	1			2013	2013	11.0	medium	1
gsk 269962a	1			2013	2013	11.0	low	1
a-83-01	1			2013	2013	11.0	low	1
3-[(1-methyl-3-indolyl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one	1	indoles		2013	2013	11.0	medium	1
vx-770	1	aromatic amide; monocarboxylic acid amide; phenols; quinolone	CFTR potentiator; orphan drug	2013	2013	11.0	low	1
buparlisib	1	aminopyridine; aminopyrimidine; morpholines; organofluorine compound	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor	2013	2013	11.0	low	1
azd 1480	1			2013	2013	11.0	low	1
fedratinib	1	sulfonamide		2013	2013	11.0	low	1
gsk690693	1	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	2013	2013	11.0	low	1
cnf 2024	1	2-aminopurines; aromatic ether; organochlorine compound; pyridines	antineoplastic agent; Hsp90 inhibitor	2013	2013	11.0	low	1
ku 0063794	1	benzyl alcohols; monomethoxybenzene; morpholines; pyridopyrimidine; tertiary amino compound	antineoplastic agent; mTOR inhibitor	2013	2013	11.0	low	1
azd 7545	1	benzamides; monochlorobenzenes; organofluorine compound; secondary carboxamide; sulfone; tertiary alcohol; tertiary carboxamide	EC 2.7.11.2 - [pyruvate dehydrogenase (acetyl-transferring)] kinase inhibitor; hypoglycemic agent	2013	2013	11.0	low	1
nutlin-3b	1	Nutlin; piperazinone	anticoronaviral agent	2013	2013	11.0	low	1
pf 04217903	1	quinolines		2013	2013	11.0	low	1
gdc 0941	1	indazoles; morpholines; piperazines; sulfonamide; thienopyrimidine	EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor	2013	2013	11.0	low	1
sm 164	1	benzenes; organic heterobicyclic compound; secondary carboxamide; triazoles	antineoplastic agent; apoptosis inducer; radiosensitizing agent	2013	2013	11.0	low	1
ph 797804	1	aromatic ether; benzamides; organobromine compound; organofluorine compound; pyridone	anti-inflammatory agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor	2013	2013	11.0	low	1
pha 408	1			2013	2013	11.0	low	1
gsk 1016790a	1	1-benzothiophenes; aromatic primary alcohol; dichlorobenzene; N-acylpiperazine; sulfonamide; tertiary carboxamide	TRPV4 agonist	2013	2013	11.0	low	1
olaparib	1	cyclopropanes; monofluorobenzenes; N-acylpiperazine; phthalazines	antineoplastic agent; apoptosis inducer; EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor	2013	2013	11.0	low	1
srt1720	1			2013	2013	11.0	low	1
plx 4720	1	aromatic ketone; difluorobenzene; organochlorine compound; pyrrolopyridine; sulfonamide	antineoplastic agent; B-Raf inhibitor	2013	2013	11.0	low	1
cx 4945	1			2013	2013	11.0	low	1
cudc 101	1			2013	2013	11.0	low	1
mln 8237	1	benzazepine		2013	2013	11.0	low	1
gdc 0449	6	benzamides; monochlorobenzenes; pyridines; sulfone	antineoplastic agent; Hedgehog signaling pathway inhibitor; SMO receptor antagonist; teratogenic agent	2012	2017	9.5	low	6
sgx 523	1	aryl sulfide; biaryl; pyrazoles; quinolines; triazolopyridazine	c-Met tyrosine kinase inhibitor; nephrotoxic agent	2013	2013	11.0	low	1
bms 777607	1	aromatic amide		2013	2013	11.0	low	1
sgi 1776	1	imidazoles		2013	2013	11.0	low	1
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	2013	2013	11.0	low	1
ponatinib	1	(trifluoromethyl)benzenes; acetylenic compound; benzamides; imidazopyridazine; N-methylpiperazine	antineoplastic agent; tyrosine kinase inhibitor	2013	2013	11.0	low	1
amg 900	1			2013	2013	11.0	low	1
mk-1775	1	piperazines		2013	2013	11.0	low	1
bag956	1			2013	2013	11.0	low	1
quizartinib	1	benzoimidazothiazole; isoxazoles; morpholines; phenylureas	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; necroptosis inhibitor	2013	2013	11.0	low	1
N-[4-[3-[[[7-(hydroxyamino)-7-oxoheptyl]amino]-oxomethyl]-5-isoxazolyl]phenyl]carbamic acid tert-butyl ester	1	carbamate ester		2013	2013	11.0	low	1
tak 733	1			2013	2013	11.0	low	1
mk 2206	1	organic heterotricyclic compound	EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor	2013	2013	11.0	low	1
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	2013	2013	11.0	low	1
sns 314	1	ureas		2013	2013	11.0	low	1
jzl 184	1	benzodioxoles		2013	2013	11.0	low	1
n-(cyanomethyl)-4-(2-((4-(4-morpholinyl)phenyl)amino)-4-pyrimidinyl)benzamide	1	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	2013	2013	11.0	low	1
dcc-2036	1	organofluorine compound; phenylureas; pyrazoles; pyridinecarboxamide; quinolines	tyrosine kinase inhibitor	2013	2013	11.0	low	1
cabozantinib	1	aromatic ether; dicarboxylic acid diamide; organofluorine compound; quinolines	antineoplastic agent; tyrosine kinase inhibitor	2013	2013	11.0	low	1
N-(2,6-difluorophenyl)-5-[3-[2-[5-ethyl-2-methoxy-4-[4-(4-methylsulfonyl-1-piperazinyl)-1-piperidinyl]anilino]-4-pyrimidinyl]-2-imidazo[1,2-a]pyridinyl]-2-methoxybenzamide	1	benzamides		2013	2013	11.0	low	1
incb-018424	1	nitrile; pyrazoles; pyrrolopyrimidine	antineoplastic agent; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor	2013	2013	11.0	low	1
bix 01294	1	piperidines		2013	2013	11.0	low	1
pf 3845	1	piperidines		2013	2013	11.0	low	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	2013	2013	11.0	low	1
ixazomib	1	benzamides; boronic acids; dichlorobenzene; glycine derivative	antineoplastic agent; apoptosis inducer; drug metabolite; orphan drug; proteasome inhibitor	2013	2013	11.0	low	1
ldn 193189	1	pyrimidines		2013	2013	11.0	low	1
plx4032	1	aromatic ketone; difluorobenzene; monochlorobenzenes; pyrrolopyridine; sulfonamide	antineoplastic agent; B-Raf inhibitor	2013	2013	11.0	low	1
(2S)-2-[[2-(2,3-dihydro-1H-inden-5-yloxy)-9-[(4-phenylphenyl)methyl]-6-purinyl]amino]-3-phenyl-1-propanol	1	biphenyls		2013	2013	11.0	low	1
gsk 1363089	1	aromatic ether		2013	2013	11.0	low	1
kin-193	1	pyridopyrimidine		2013	2013	11.0	low	1
bay 869766	1			2013	2013	11.0	low	1
4-[6-[4-(methoxycarbonylamino)phenyl]-4-(4-morpholinyl)-1-pyrazolo[3,4-d]pyrimidinyl]-1-piperidinecarboxylic acid methyl ester	1	carbamate ester		2013	2013	11.0	low	1
6-[(3-aminophenyl)methyl]-4-methyl-2-methylsulfinyl-5-thieno[3,4]pyrrolo[1,3-d]pyridazinone	1	organic heterobicyclic compound; organonitrogen heterocyclic compound; organosulfur heterocyclic compound		2013	2013	11.0	low	1
3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]sulfonyl]aniline	1	benzenes; sulfonamide		2013	2013	11.0	low	1
cp 466722	1	quinazolines		2013	2013	11.0	low	1
CAY10626	1	ureas		2013	2013	11.0	medium	1
thiopental sodium	1	organochlorine compound; piperazines; pyrimidines	antineoplastic agent; tyrosine kinase inhibitor	2013	2013	11.0	low	1
pha 793887	1	piperidinecarboxamide		2013	2013	11.0	low	1
nvp-bsk805	1			2013	2013	11.0	low	1
xmd 8-92	1	pyrimidobenzodiazepine	protein kinase inhibitor	2013	2013	11.0	low	1
jq1 compound	1	carboxylic ester; organochlorine compound; tert-butyl ester; thienotriazolodiazepine	angiogenesis inhibitor; anti-inflammatory agent; antineoplastic agent; apoptosis inducer; bromodomain-containing protein 4 inhibitor; cardioprotective agent; ferroptosis inducer	2013	2013	11.0	low	1
jnj38877605	1	quinolines		2013	2013	11.0	low	1
N-[3-(1,3-benzothiazol-2-yl)-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl]acetamide	1	benzothiazoles		2013	2013	11.0	medium	1
torin 1	1	N-acylpiperazine; N-arylpiperazine; organofluorine compound; pyridoquinoline; quinolines	antineoplastic agent; mTOR inhibitor	2013	2013	11.0	low	1
ly2940680	1			2013	2013	11.0	low	1
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea	1	ureas		2013	2013	11.0	low	1
ro 4929097	1	dibenzoazepine; dicarboxylic acid diamide; lactam; organofluorine compound	EC 3.4.23.46 (memapsin 2) inhibitor	2013	2013	11.0	medium	1
gsk4112	1			2013	2013	11.0	low	1
torin 2	1	aminopyridine; organofluorine compound; primary amino compound; pyridoquinoline	antineoplastic agent; mTOR inhibitor	2013	2013	11.0	low	1
pf-4708671	1			2013	2013	11.0	low	1
N-[4-(1-benzoyl-4-piperidinyl)butyl]-3-(3-pyridinyl)-2-propenamide	1	benzamides; N-acylpiperidine		2013	2013	11.0	medium	1
2-methoxy-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-quinazolinyl]prop-2-enyl]acetamide	1	aromatic ether; methylpyridines; olefinic compound; quinazolines; secondary amino compound; secondary carboxamide; toluenes		2013	2013	11.0	medium	1
belinostat	1	olefinic compound		2013	2013	11.0	medium	1
ethyl 1-benzyl-3-hydroxy-2(5h)-oxopyrrole-4-carboxylate	1	carboxylic acid; pyrroline		2013	2013	11.0	low	1
a 769662	1	biphenyls		2013	2013	11.0	low	1
LimKi 3	1	1,3-thiazoles; dichlorobenzene; organofluorine compound; pyrazoles; secondary carboxamide	LIM kinase inhibitor	2013	2013	11.0	low	1
1-[4-amino-7-[3-(2-methoxyethylamino)propyl]-5-(4-methylphenyl)-6-pyrrolo[2,3-d]pyrimidinyl]-2-fluoroethanone	1	pyrroles		2013	2013	11.0	medium	1
2-[5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxy-2-pyrrolylidene]indole	1	dipyrrins		2013	2013	11.0	medium	1
N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-2-propenamide	1	tryptamines		2013	2013	11.0	medium	1
3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(phenylmethylene)piperazine-2,5-dione	1	pyrazines		2013	2013	11.0	medium	1
gsk837149a	1			2013	2013	11.0	low	1
N-[4-(3-chloro-4-fluoroanilino)-7-[[(3S)-3-oxolanyl]oxy]-6-quinazolinyl]-4-(dimethylamino)-2-butenamide	1	quinazolines		2013	2013	11.0	medium	1
N-[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-quinazolinyl]-4-(1-piperidinyl)-2-butenamide	1	quinazolines		2013	2013	11.0	medium	1
wnt-c59	1			2013	2013	11.0	low	1
5-[1-(2-hydroxyethyl)-3-pyridin-4-yl-4-pyrazolyl]-2,3-dihydroinden-1-one oxime	1	indanes		2013	2013	11.0	medium	1
chir 258	1			2013	2013	11.0	low	1
osi 027	1			2013	2013	11.0	low	1
hli 373	1			2013	2013	11.0	medium	1
pemetrexed	1	N-acyl-L-glutamic acid; pyrrolopyrimidine	antimetabolite; antineoplastic agent; EC 1.5.1.3 (dihydrofolate reductase) inhibitor; EC 2.1.1.45 (thymidylate synthase) inhibitor; EC 2.1.2.2 (phosphoribosylglycinamide formyltransferase) inhibitor	2013	2013	11.0	low	1
sildenafil citrate	1	citrate salt	EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor; vasodilator agent	2013	2013	11.0	low	1
aprepitant	1	(trifluoromethyl)benzenes; cyclic acetal; morpholines; triazoles	antidepressant; antiemetic; neurokinin-1 receptor antagonist; peripheral nervous system drug; substance P receptor antagonist	2013	2013	11.0	low	1
xav939	1	(trifluoromethyl)benzenes; thiopyranopyrimidine	tankyrase inhibitor	2013	2013	11.0	low	1
2-carboxyarabinitol 1-phosphate	1			2013	2013	11.0	low	1
nintedanib	1			2013	2013	11.0	low	1
ver 52296	1	aromatic amide; isoxazoles; monocarboxylic acid amide; morpholines; resorcinols	angiogenesis inhibitor; antineoplastic agent; Hsp90 inhibitor	2013	2013	11.0	low	1
sb-590885	1	aromatic ether; imidazoles; ketoxime; pyridines; tertiary amino compound		2013	2013	11.0	medium	1
pf-477736	1			2013	2013	11.0	low	1
fenobam	1	ureas		2013	2013	11.0	low	1

Substance	Studies	Classes	Roles	First Year	Last Year	Average Age	Relationship Strength	Trials	2010's	post-2020
aminolevulinic acid	1	4-oxo monocarboxylic acid; amino acid zwitterion; delta-amino acid	antineoplastic agent; dermatologic drug; Escherichia coli metabolite; human metabolite; mouse metabolite; photosensitizing agent; plant metabolite; prodrug; Saccharomyces cerevisiae metabolite	2016	2016	8.0	low	0	1	0
bromide	1	halide anion; monoatomic bromine		2014	2014	10.0	low	0	1	0
bupropion	1	aromatic ketone; monochlorobenzenes; secondary amino compound	antidepressant; environmental contaminant; xenobiotic	2021	2021	3.0	low	1	0	1
diclofenac	1	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	2019	2019	5.0	low	0	1	0
fluorouracil	5	nucleobase analogue; organofluorine compound	antimetabolite; antineoplastic agent; environmental contaminant; immunosuppressive agent; radiosensitizing agent; xenobiotic	2016	2022	5.6	low	0	4	1
ketoconazole	1	dichlorobenzene; dioxolane; ether; imidazoles; N-acylpiperazine; N-arylpiperazine		2017	2017	7.0	low	1	1	0
pyrroles	2	pyrrole; secondary amine		2014	2014	10.0	low	0	2	0
furan	1	furans; mancude organic heteromonocyclic parent; monocyclic heteroarene	carcinogenic agent; hepatotoxic agent; Maillard reaction product	2014	2014	10.0	low	0	1	0
quinazolines	2	azaarene; mancude organic heterobicyclic parent; ortho-fused heteroarene; quinazolines		2013	2016	9.5	low	0	2	0
pyrazines	2	diazine; pyrazines	Daphnia magna metabolite	2012	2014	11.0	low	0	2	0
azacitidine	3	N-glycosyl-1,3,5-triazine; nucleoside analogue	antineoplastic agent	2014	2023	6.7	low	1	2	1
alpha-aminopyridine	2			2013	2018	8.5	low	0	2	0
podophyllotoxin	1	furonaphthodioxole; lignan; organic heterotetracyclic compound	antimitotic; antineoplastic agent; keratolytic drug; microtubule-destabilising agent; plant metabolite; tubulin modulator	2016	2016	8.0	low	0	1	0
deoxycytidine	1	pyrimidine 2'-deoxyribonucleoside	Escherichia coli metabolite; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite	2017	2017	7.0	low	0	1	0
palladium	1	metal allergen; nickel group element atom; platinum group metal atom		2014	2014	10.0	low	0	1	0
palladium chloride	1	palladium coordination entity	catalyst	2014	2014	10.0	low	0	1	0
paclitaxel	1	taxane diterpenoid; tetracyclic diterpenoid	antineoplastic agent; human metabolite; metabolite; microtubule-stabilising agent	2017	2017	7.0	low	0	1	0
etoposide	1	beta-D-glucoside; furonaphthodioxole; organic heterotetracyclic compound	antineoplastic agent; DNA synthesis inhibitor	2016	2016	8.0	low	1	1	0
itraconazole	2	aromatic ether; conazole antifungal drug; cyclic ketal; dichlorobenzene; dioxolane; N-arylpiperazine; triazole antifungal drug; triazoles	EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor; Hedgehog signaling pathway inhibitor; P450 inhibitor	2016	2022	5.0	low	0	1	1
imiquimod	2	imidazoquinoline	antineoplastic agent; interferon inducer	2017	2019	6.0	low	0	2	0
gemcitabine	1	organofluorine compound; pyrimidine 2'-deoxyribonucleoside	antimetabolite; antineoplastic agent; antiviral drug; DNA synthesis inhibitor; EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor; environmental contaminant; immunosuppressive agent; photosensitizing agent; prodrug; radiosensitizing agent; xenobiotic	2017	2017	7.0	low	0	1	0
capecitabine	1	carbamate ester; cytidines; organofluorine compound	antimetabolite; antineoplastic agent; prodrug	2016	2016	8.0	low	0	1	0
picropodophyllin	1	furonaphthodioxole; lignan; organic heterotetracyclic compound	antineoplastic agent; insulin-like growth factor receptor 1 antagonist; plant metabolite; tyrosine kinase inhibitor	2016	2016	8.0	low	0	1	0
paxilline	1	diterpene alkaloid; enone; organic heterohexacyclic compound; terpenoid indole alkaloid; tertiary alcohol	anticonvulsant; Aspergillus metabolite; EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor; genotoxin; geroprotector; mycotoxin; Penicillium metabolite; potassium channel blocker	2014	2014	10.0	low	0	1	0
imatinib mesylate	1	methanesulfonate salt	anticoronaviral agent; antineoplastic agent; apoptosis inducer; tyrosine kinase inhibitor	2014	2014	10.0	low	0	1	0
gefitinib	1	aromatic ether; monochlorobenzenes; monofluorobenzenes; morpholines; quinazolines; secondary amino compound; tertiary amino compound	antineoplastic agent; epidermal growth factor receptor antagonist	2016	2016	8.0	low	0	1	0
docetaxel anhydrous	1	secondary alpha-hydroxy ketone; tetracyclic diterpenoid	antimalarial; antineoplastic agent; photosensitizing agent	2018	2018	6.0	low	1	1	0
erlotinib hydrochloride	1	hydrochloride; terminal acetylenic compound	antineoplastic agent; protein kinase inhibitor	2016	2016	8.0	low	0	1	0
deoxycholic acid	1	bile acid; C24-steroid; dihydroxy-5beta-cholanic acid	human blood serum metabolite	2016	2016	8.0	low	0	1	0
bortezomib	2	amino acid amide; L-phenylalanine derivative; pyrazines	antineoplastic agent; antiprotozoal drug; protease inhibitor; proteasome inhibitor	2012	2014	11.0	low	0	2	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
decitabine	1	2'-deoxyribonucleoside		2014	2014	10.0	low	0	1	0
s 1033	1	(trifluoromethyl)benzenes; imidazoles; pyridines; pyrimidines; secondary amino compound; secondary carboxamide	anticoronaviral agent; antineoplastic agent; tyrosine kinase inhibitor	2016	2016	8.0	low	0	1	0
naphthoquinones	1			2015	2015	9.0	low	0	1	0
sirolimus	1	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	2014	2014	10.0	low	0	1	0
su 11248	2	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	2014	2014	10.0	low	0	2	0
everolimus	1	cyclic acetal; cyclic ketone; ether; macrolide lactam; primary alcohol; secondary alcohol	anticoronaviral agent; antineoplastic agent; geroprotector; immunosuppressive agent; mTOR inhibitor	2014	2014	10.0	low	0	1	0
pep005	1			2019	2019	5.0	low	0	1	0
panobinostat	1	cinnamamides; hydroxamic acid; methylindole; secondary amino compound	angiogenesis modulating agent; antineoplastic agent; EC 3.5.1.98 (histone deacetylase) inhibitor	2014	2014	10.0	low	0	1	0
taxane	2	diterpene; terpenoid fundamental parent		2012	2014	11.0	low	0	2	0
s 1743	1	magnesium salt	anti-ulcer drug; EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor	2016	2016	8.0	low	1	1	0
sepantronium	1	organic cation		2015	2015	9.0	low	0	1	0
crenolanib	1	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	2014	2014	10.0	low	0	1	0
cur 61414	1			2022	2022	2.0	low	0	0	1
quisinostat	1	indoles		2019	2019	5.0	low	0	1	0
dactolisib	1	imidazoquinoline; nitrile; quinolines; ring assembly; ureas	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; mTOR inhibitor	2019	2019	5.0	low	0	1	0
gdc-0973	1	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	2016	2016	8.0	low	0	1	0
buparlisib	2	aminopyridine; aminopyrimidine; morpholines; organofluorine compound	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor	2013	2018	8.5	low	0	2	0
gdc 0449	42	benzamides; monochlorobenzenes; pyridines; sulfone	antineoplastic agent; Hedgehog signaling pathway inhibitor; SMO receptor antagonist; teratogenic agent	2011	2023	5.7	medium	3	33	9
ipi-926	1	piperidines		2021	2021	3.0	low	0	0	1
incb-018424	3	nitrile; pyrazoles; pyrrolopyrimidine	antineoplastic agent; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor	2014	2020	6.0	low	1	3	0
plx4032	2	aromatic ketone; difluorobenzene; monochlorobenzenes; pyrrolopyridine; sulfonamide	antineoplastic agent; B-Raf inhibitor	2013	2014	10.5	low	0	2	0
piperidines	2			2014	2016	9.0	low	0	2	0
ly2940680	1			2016	2016	8.0	low	0	1	0
warfarin	1	benzenes; hydroxycoumarin; methyl ketone		2021	2021	3.0	low	1	0	1
bms-833923	1			2013	2013	11.0	low	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	1	1	0

Condition	Indicated	Studies	First Year	Last Year	Average Age	Relationship Strength	Trials	2010's	post-2020
2019 Novel Coronavirus Disease	0	3	2020	2022	3.3	low	0	2	1
Actinic Keratosis	0	1	2016	2016	8.0	low	0	1	0
Acute Disease	0	1	2015	2015	9.0	low	0	1	0
Acute Myelogenous Leukemia	0	1	2023	2023	1.0	low	1	0	1
Adenocarcinoma	0	3	2017	2018	6.3	low	0	3	0
Adenocarcinoma Of Kidney	0	1	2014	2014	10.0	low	0	1	0
Adenocarcinoma, Basal Cell	0	3	2017	2018	6.3	low	0	3	0
Adenoma, Islet Cell	0	1	2011	2011	13.0	low	0	1	0
Adverse Drug Event	0	2	2017	2023	4.0	low	1	1	1
Agnogenic Myeloid Metaplasia	0	2	2014	2020	7.0	low	1	2	0
Alopecia	0	8	2015	2023	5.4	low	0	5	3
Alopecia Cicatrisata	0	8	2015	2023	5.4	low	0	5	3
Anaplastic Ependymoma	0	1	2023	2023	1.0	low	0	0	1
Angioblastic Meningioma	0	1	2018	2018	6.0	low	0	1	0
Angiogenesis, Pathologic	0	1	2017	2017	7.0	low	0	1	0
Arachnoidal Cerebellar Sarcoma, Circumscribed	0	8	2011	2019	8.5	low	2	8	0
Arthritis, Psoriatic	0	1	2016	2016	8.0	low	0	1	0
Asthenia	0	1	2016	2016	8.0	low	0	1	0
Astrocytoma, Grade IV	0	3	2013	2019	9.0	low	0	3	0
Bannayan-Riley-Ruvalcaba Syndrome	0	3	2021	2021	3.0	low	0	0	3
Basal Cell Nevus Syndrome	0	4	2011	2023	5.8	low	0	2	2
Benign Cerebellar Neoplasms	0	6	2014	2019	7.5	low	1	6	0
Benign Meningeal Neoplasms	0	1	2018	2018	6.0	low	0	1	0
Benign Neoplasms	0	11	2015	2022	6.5	low	6	9	2
Benign Neoplasms, Brain	0	3	2013	2017	9.7	low	1	3	0
Benign Supratentorial Neoplasms	0	1	2023	2023	1.0	low	0	0	1
Brain Neoplasms	0	3	2013	2017	9.7	low	1	3	0
Cancer of Cervix	0	1	2017	2017	7.0	low	0	1	0
Cancer of Esophagus	0	1	2018	2018	6.0	low	0	1	0
Cancer of Kidney	0	1	2014	2014	10.0	low	0	1	0
Cancer of Lung	0	5	2014	2023	6.0	low	1	3	2
Cancer of Ovary	0	2	2012	2014	11.0	low	0	2	0
Cancer of Pancreas	0	2	2011	2019	9.0	low	0	2	0
Cancer of Skin	0	88	2011	2023	4.7	medium	10	47	41
Cancer of the Uterus	0	1	2022	2022	2.0	low	0	0	1
Carcinoma, Basal Cell	1	91	2011	2023	4.9	medium	12	51	40
Carcinoma, Basal Cell, Pigmented	0	91	2011	2023	4.9	medium	12	51	40
Carcinoma, Basosquamous	0	3	2022	2023	1.7	low	0	0	3
Carcinoma, Ductal, Pancreatic	0	2	2017	2019	6.0	low	0	2	0
Carcinoma, Epidermoid	0	5	2016	2022	4.8	low	0	4	1
Carcinoma, Non-Small Cell Lung	0	2	2015	2022	5.5	low	0	1	1
Carcinoma, Non-Small-Cell Lung	0	2	2015	2022	5.5	low	0	1	1
Carcinoma, Pancreatic Ductal	0	2	2017	2019	6.0	low	0	2	0
Carcinoma, Renal Cell	0	1	2014	2014	10.0	low	0	1	0
Carcinoma, Small Cell Lung	0	1	2016	2016	8.0	low	1	1	0
Carcinoma, Squamous Cell	0	5	2016	2022	4.8	low	0	4	1
Cells, Neoplasm Circulating	0	1	2016	2016	8.0	low	1	1	0
Cholera Infantum	0	1	2018	2018	6.0	low	0	1	0
Communicable Diseases	0	1	2021	2021	3.0	low	0	0	1
Congenital Zika Syndrome	0	1	2020	2020	4.0	low	0	1	0
Coronavirus Infections	0	1	2020	2020	4.0	low	0	1	0
Cramp	0	2	2018	2020	5.0	low	0	2	0
Cyst	0	1	2014	2014	10.0	low	0	1	0
Diarrhea	0	1	2023	2023	1.0	low	0	0	1
Diffuse Lymphocytic Lymphoma, Poorly-Differentiated	0	1	2016	2016	8.0	low	0	1	0
Disease Exacerbation	0	2	2016	2021	5.5	low	2	1	1
Disease Models, Animal	0	6	2011	2020	8.3	low	0	6	0
Drug-Related Side Effects and Adverse Reactions	0	2	2017	2023	4.0	low	1	1	1
Dysgeusia	0	8	2017	2023	4.6	low	0	5	3
Dysmyelopoietic Syndromes	0	2	2015	2023	5.0	low	1	1	1
Ependymoma	0	1	2023	2023	1.0	low	0	0	1
ER-Negative PR-Negative HER2-Negative Breast Cancer	0	3	2017	2020	5.7	low	1	3	0
Esophageal Neoplasms	1	1	2018	2018	6.0	low	0	1	0
Eyelid Neoplasms	0	1	2020	2020	4.0	low	0	1	0
Facial Dermatoses	0	1	2016	2016	8.0	low	0	1	0
Fifth Phacomatosis	0	4	2011	2023	5.8	low	0	2	2
Germinoblastoma	0	1	2019	2019	5.0	low	0	1	0
Glioblastoma	0	3	2013	2019	9.0	low	0	3	0
Granulocytic Leukemia	0	1	2015	2015	9.0	low	0	1	0
Granulocytic Leukemia, Chronic	0	1	2016	2016	8.0	low	0	1	0
Hamartoma Syndrome, Multiple	0	3	2021	2021	3.0	low	0	0	3
HIV Coinfection	0	1	2021	2021	3.0	low	0	0	1
HIV Infections	0	1	2021	2021	3.0	low	0	0	1
Infections, Coronavirus	0	1	2020	2020	4.0	low	0	1	0
Infectious Diseases	0	1	2021	2021	3.0	low	0	0	1
Invasiveness, Neoplasm	0	3	2014	2018	7.7	low	0	3	0
Island Cell Tumor	0	1	2011	2011	13.0	low	0	1	0
Kahler Disease	0	1	2012	2012	12.0	low	0	1	0
Keratosis, Actinic	0	1	2016	2016	8.0	low	0	1	0
Kidney Neoplasms	0	1	2014	2014	10.0	low	0	1	0
Leiomyosarcoma	0	1	2022	2022	2.0	low	0	0	1
Leiomyosarcoma, Epithelioid	0	1	2022	2022	2.0	low	0	0	1
Leukemia, Myelogenous, Chronic, BCR-ABL Positive	0	1	2016	2016	8.0	low	0	1	0
Leukemia, Myeloid	0	1	2015	2015	9.0	low	0	1	0
Leukemia, Myeloid, Acute	0	1	2023	2023	1.0	low	1	0	1
Leukemia, Myelomonocytic, Chronic	0	1	2023	2023	1.0	low	1	0	1
Local Neoplasm Recurrence	0	7	2015	2022	5.9	low	3	6	1
Lung Neoplasms	0	5	2014	2023	6.0	low	1	3	2
Lymphoma	0	1	2019	2019	5.0	low	0	1	0
Lymphoma, Mantle-Cell	0	1	2016	2016	8.0	low	0	1	0
Lymphoma, T-Cell	0	1	2019	2019	5.0	low	0	1	0
Malignant Melanoma	0	3	2013	2016	9.7	low	0	3	0
Medulloblastoma	1	8	2011	2019	8.5	low	2	8	0
Melanoma	0	3	2013	2016	9.7	low	0	3	0
Meningeal Neoplasms	0	1	2018	2018	6.0	low	0	1	0
Meningioma	0	1	2018	2018	6.0	low	0	1	0
Metastase	0	5	2015	2020	6.6	low	2	5	0
Micrometastases, Neoplasm	0	1	2014	2014	10.0	low	0	1	0
Multiple Myeloma	1	1	2012	2012	12.0	low	0	1	0
Muscle Cramp	0	2	2018	2020	5.0	low	0	2	0
Muscle Disorders	0	2	2017	2018	6.5	low	0	2	0
Muscle Pain	0	2	2014	2019	7.5	low	0	2	0
Muscle Spasm	0	6	2016	2023	4.2	low	0	2	4
Muscular Diseases	0	2	2017	2018	6.5	low	0	2	0
Myalgia	0	2	2014	2019	7.5	low	0	2	0
Myelodysplastic Syndromes	0	2	2015	2023	5.0	low	1	1	1
Myelomonocytic Leukemia, Chronic	0	1	2023	2023	1.0	low	1	0	1
Myeloproliferative Disorders	0	1	2023	2023	1.0	low	1	0	1
Nausea	0	2	2020	2023	2.5	low	0	1	1
Neoplasm Metastasis	0	5	2015	2020	6.6	low	2	5	0
Neoplasms	1	11	2015	2022	6.5	low	6	9	2
Ovarian Diseases	0	1	2017	2017	7.0	low	0	1	0
Ovarian Neoplasms	1	2	2012	2014	11.0	low	0	2	0
Palmoplantaris Pustulosis	0	1	2016	2016	8.0	low	0	1	0
Pancreatic Neoplasms	1	2	2011	2019	9.0	low	0	2	0
Pneumonia, Viral	0	1	2020	2020	4.0	low	0	1	0
Pregnancy	0	1	2011	2011	13.0	low	1	1	0
Primary Myelofibrosis	0	2	2014	2020	7.0	low	1	2	0
Psoriasis	0	1	2016	2016	8.0	low	0	1	0
Psoriasis Arthropathica	0	1	2016	2016	8.0	low	0	1	0
Response Evaluation Criteria in Solid Tumors	0	1	2021	2021	3.0	low	1	0	1
Rhabdomyolysis	0	1	2017	2017	7.0	low	0	1	0
Scalp Dermatoses	0	1	2016	2016	8.0	low	0	1	0
Skin Neoplasms	0	88	2011	2023	4.7	medium	10	47	41
Small Cell Lung Carcinoma	0	1	2016	2016	8.0	low	1	1	0
Spasm	0	6	2016	2023	4.2	low	0	2	4
T-Cell Lymphoma	0	1	2019	2019	5.0	low	0	1	0
Taste Disorder, Anterior Tongue	0	1	2016	2016	8.0	low	0	1	0
Triple Negative Breast Neoplasms	0	3	2017	2020	5.7	low	1	3	0
Uterine Cervical Neoplasms	0	1	2017	2017	7.0	low	0	1	0
Uterine Neoplasms	0	1	2022	2022	2.0	low	0	0	1
Weight Loss	0	4	2016	2023	4.8	low	0	2	2
Weight Reduction	0	4	2016	2023	4.8	low	0	2	2
Zika Virus Infection	0	1	2020	2020	4.0	low	0	1	0

Safety/Toxicity (11)

Article	Year
Efficacy and safety of sonidegib for the management of basal cell carcinoma: a drug safety evaluation. Expert opinion on drug safety, , Volume: 22, Issue:7
Clinical Characteristics of an Italian Patient Population with Advanced BCC and Real-Life Evaluation of Hedgehog Pathway Inhibitor Safety and Effectiveness. Dermatology (Basel, Switzerland), , Volume: 239, Issue:6	2023
Efficacy and Safety of Sonic Hedgehog Inhibitors in Basal Cell Carcinomas: An Updated Systematic Review and Meta-analysis (2009-2022). American journal of clinical dermatology, , Volume: 24, Issue:3	2023
Safety and efficacy of the combination of sonidegib and ruxolitinib in myelofibrosis: a phase 1b/2 dose-finding study. Blood advances, , 07-14, Volume: 4, Issue:13	2020
Long-term efficacy and safety of sonidegib in patients with advanced basal cell carcinoma: 42-month analysis of the phase II randomized, double-blind BOLT study. The British journal of dermatology, , Volume: 182, Issue:6	2020
Safety and Tolerability of Sonic Hedgehog Pathway Inhibitors in Cancer. Drug safety, , Volume: 42, Issue:2	2019
Efficacy, safety, and comparison of sonic hedgehog inhibitors in basal cell carcinomas: A systematic review and meta-analysis. Journal of the American Academy of Dermatology, , Volume: 79, Issue:6	2018
Long-term efficacy and safety of sonidegib in patients with locally advanced and metastatic basal cell carcinoma: 30-month analysis of the randomized phase 2 BOLT study. Journal of the European Academy of Dermatology and Venereology : JEADV, , Volume: 32, Issue:3	2018
The safety and efficacy of sonidegib for the treatment of locally advanced basal cell carcinoma. Expert review of anticancer therapy, , Volume: 16, Issue:10	2016
Characterization and Management of Hedgehog Pathway Inhibitor-Related Adverse Events in Patients With Advanced Basal Cell Carcinoma. The oncologist, , Volume: 21, Issue:10	2016
Exposure-Response Analysis of Sonidegib (LDE225), an Oral Inhibitor of the Hedgehog Signaling Pathway, for Effectiveness and Safety in Patients With Advanced Solid Tumors. Journal of clinical pharmacology, , Volume: 56, Issue:11	2016

Pharmacokinetics (3)

Article	Year
The effect of sonidegib (LDE225) on the pharmacokinetics of bupropion and warfarin in patients with advanced solid tumours. British journal of clinical pharmacology, , Volume: 87, Issue:3	2021
Effect of esomeprazole, a proton pump inhibitor on the pharmacokinetics of sonidegib in healthy volunteers. British journal of clinical pharmacology, , Volume: 82, Issue:4	2016
Population pharmacokinetics of sonidegib (LDE225), an oral inhibitor of hedgehog pathway signaling, in healthy subjects and in patients with advanced solid tumors. Cancer chemotherapy and pharmacology, , Volume: 77, Issue:4	2016

Bioavailability (5)

Article	Year
A High-Throughput Screen of a Library of Therapeutics Identifies Cytotoxic Substrates of P-glycoprotein. Molecular pharmacology, , Volume: 96, Issue:5	2019
To Take or Not to Take With Meals? Unraveling Issues Related to Food Effects Labeling for Oral Antineoplastic Drugs. Clinical pharmacology in drug development, , Volume: 7, Issue:5	2018
Population pharmacokinetics of sonidegib (LDE225), an oral inhibitor of hedgehog pathway signaling, in healthy subjects and in patients with advanced solid tumors. Cancer chemotherapy and pharmacology, , Volume: 77, Issue:4	2016
Sonidegib: First Global Approval. Drugs, , Volume: 75, Issue:13	2015
Hedgehog inhibition with the orally bioavailable Smo antagonist LDE225 represses tumor growth and prolongs survival in a transgenic mouse model of islet cell neoplasms. Annals of surgery, , Volume: 254, Issue:5	2011

Dosage (7)

Article	Year
A Review of Hedgehog Inhibitors Sonidegib and Vismodegib for Treatment of Advanced Basal Cell Carcinoma. Journal of drugs in dermatology : JDD, , 02-01, Volume: 20, Issue:2	2021
The effect of sonidegib (LDE225) on the pharmacokinetics of bupropion and warfarin in patients with advanced solid tumours. British journal of clinical pharmacology, , Volume: 87, Issue:3	2021
To Take or Not to Take With Meals? Unraveling Issues Related to Food Effects Labeling for Oral Antineoplastic Drugs. Clinical pharmacology in drug development, , Volume: 7, Issue:5	2018
Update on new drugs in dermatology. Cutis, , Volume: 98, Issue:5	2016
Sonidegib for the treatment of advanced basal cell carcinoma. Expert opinion on pharmacotherapy, , Volume: 17, Issue:14	2016
Sonidegib: A Review in Locally Advanced Basal Cell Carcinoma. Targeted oncology, , Volume: 11, Issue:2	2016
The Hedgehog pathway as targetable vulnerability with 5-azacytidine in myelodysplastic syndrome and acute myeloid leukemia. Journal of hematology & oncology, , Oct-20, Volume: 8	2015

Interactions (1)

Article	Year
A phase I trial of the Hedgehog inhibitor, sonidegib (LDE225), in combination with etoposide and cisplatin for the initial treatment of extensive stage small cell lung cancer. Lung cancer (Amsterdam, Netherlands), , Volume: 99	2016