Compounds > spc-839
Page last updated: 2024-08-02 08:39:33

spc-839

Description

SPC-839: an inhibitor of activator protein 1; structure in first source [MeSH]

Cross-References

ID SourceID
PubMed CID9820526
CHEMBL ID129857
SCHEMBL ID7859927
MeSH IDM000605166

Synonyms (26)

Synonym
CU-00000000266-1
NCGC00161703-01
as602868
1-(5-methoxy-2-(thiophen-2-yl)quinazolin-4-ylamino)-3-methyl-1h-pyrrole-2,5-dione
bdbm50135482
1-(5-methoxy-2-thiophen-2-yl-quinazolin-4-ylamino)-3-methyl-pyrrole-2,5-dione
CHEMBL129857 ,
as-602868
spc-839
A4715 ,
219773-55-4
NCGC00161703-02
SCHEMBL7859927
DTXSID00431335
1-[(5-methoxy-2-thiophen-2-ylquinazolin-4-yl)amino]-3-methylpyrrole-2,5-dione
NCGC00161703-03
Y1FZ8P93E0 ,
1-((5-methoxy-2-(2-thienyl)-4-quinazolinyl)amino)-3-methyl-1h-pyrrole-2,5-dione
1h-pyrrole-2,5-dione, 1-((5-methoxy-2-(2-thienyl)-4-quinazolinyl)amino)-3-methyl-
1h-pyrrole-2,5-dione,1-[[5-methoxy-2-(2-thienyl)-4-quinazolinyl]amino]-3-methyl-
unii-y1fz8p93e0
1-((5-methoxy-2-(thiophen-2-yl)quinazolin-4-yl)amino)-3-methyl-1h-pyrrole-2,5-dione
spc 839
AKOS040749546
HY-10072
CS-0002432

Protein Targets (19)

Potency Measurements

ProteinTaxonomyMeasurementAverage (mM)Bioassay(s)
phosphopantetheinyl transferaseBacillus subtilisPotency63.0957AID1490
Fumarate hydrataseHomo sapiens (human)Potency3.7221AID1347053
PPM1D proteinHomo sapiens (human)Potency2.9411AID1347411
EWS/FLI fusion proteinHomo sapiens (human)Potency1.5084AID1259252; AID1259253; AID1259255; AID1259256
polyproteinZika virusPotency3.7221AID1347053
glucocerebrosidaseHomo sapiens (human)Potency31.6228AID2101
nuclear factor erythroid 2-related factor 2 isoform 2Homo sapiens (human)Potency0.6513AID504444
nuclear receptor ROR-gamma isoform 1Mus musculus (house mouse)Potency5.6608AID2546; AID2551
Interferon betaHomo sapiens (human)Potency2.9411AID1347411

Inhibition Measurements

ProteinTaxonomyMeasurementAverage (mM)Bioassay(s)
Inhibitor of nuclear factor kappa-B kinase subunit betaHomo sapiens (human)IC500.0538AID1152811; AID1562837; AID331307; AID414513; AID460784
Inhibitor of nuclear factor kappa-B kinase subunit betaHomo sapiens (human)Ki0.0200AID1545513
Inhibitor of nuclear factor kappa-B kinase subunit alphaHomo sapiens (human)IC501.3000AID331308
Transcription factor AP-1Homo sapiens (human)IC500.0080AID1178333
Nuclear factor NF-kappa-B p105 subunitHomo sapiens (human)IC500.0080AID1178334
Cannabinoid receptor 1Rattus norvegicus (Norway rat)IC500.3440AID1562836; AID1562837
Mu-type opioid receptorRattus norvegicus (Norway rat)IC500.2527AID1562836; AID1562837
Receptor-type tyrosine-protein kinase FLT3Homo sapiens (human)IC500.6180AID1562836
Nuclear factor NF-kappa-B p100 subunit Homo sapiens (human)IC500.0080AID1178334
Transcription factor p65Homo sapiens (human)IC500.0080AID1178334
Cannabinoid receptor 2Rattus norvegicus (Norway rat)IC500.3440AID1562836; AID1562837

Activation Measurements

ProteinTaxonomyMeasurementAverage (mM)Bioassay(s)
Transcription factor p65Homo sapiens (human)EC500.9900AID392620; AID392621

Bioassays (83)

Assay IDTitleYearJournalArticle
AID1347123qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Confirmatory screen for Rh41 cells2018Oncotarget, 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.
AID1347109qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Confirmatory screen for NB1643 cells2018Oncotarget, 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.
AID1508630Primary qHTS for small molecule stabilizers of the endoplasmic reticulum resident proteome: Secreted ER Calcium Modulated Protein (SERCaMP) assay2021Cell reports, 04-27, Volume: 35, Issue:4
ISSN: 2211-1247		A target-agnostic screen identifies approved drugs to stabilize the endoplasmic reticulum-resident proteome.
AID1347126qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Confirmatory screen for Rh30 cells2018Oncotarget, 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.
AID1347101qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for BT-12 cells2018Oncotarget, 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.
AID1347110qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Confirmatory screen for A673 cells)2018Oncotarget, 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.
AID1347097qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for Saos-2 cells2018Oncotarget, 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.
AID1347105qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for MG 63 (6-TG R) cells2018Oncotarget, 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.
AID1347113qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Confirmatory screen for LAN-5 cells2018Oncotarget, 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.
AID1347095qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for NB-EBc1 cells2018Oncotarget, 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.
AID1347106qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for control Hh wild type fibroblast cells2018Oncotarget, 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.
AID1347089qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for TC32 cells2018Oncotarget, 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.
AID1347129qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Confirmatory screen for SK-N-SH cells2018Oncotarget, 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.
AID1745845Primary qHTS for Inhibitors of ATXN expression2022The Journal of biological chemistry, 08, Volume: 298, Issue:8
ISSN: 1083-351X
AID1347124qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Confirmatory screen for RD cells2018Oncotarget, 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.
AID1347117qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Confirmatory screen for BT-37 cells2018Oncotarget, 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.
AID1347115qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Confirmatory screen for NB-EBc1 cells2018Oncotarget, 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.
AID1347154Primary screen GU AMC qHTS for Zika virus inhibitors2020Proceedings of the National Academy of Sciences of the United States of America, 12-08, Volume: 117, Issue:49
ISSN: 1091-6490		Therapeutic candidates for the Zika virus identified by a high-throughput screen for Zika protease inhibitors.
AID1347102qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for Rh18 cells2018Oncotarget, 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.
AID1296008Cytotoxic Profiling of Annotated Libraries Using Quantitative High-Throughput Screening2020SLAS discovery : advancing life sciences R & D, 01, Volume: 25, Issue:1
ISSN: 2472-5560		Cytotoxic Profiling of Annotated and Diverse Chemical Libraries Using Quantitative High-Throughput Screening.
AID1347111qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Confirmatory screen for SK-N-MC cells2018Oncotarget, 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.
AID1347128qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Confirmatory screen for OHS-50 cells2018Oncotarget, 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.
AID1347127qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Confirmatory screen for Saos-2 cells2018Oncotarget, 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.
AID1508612NCATS Parallel Artificial Membrane Permeability Assay (PAMPA) Profiling2017Bioorganic & medicinal chemistry, 02-01, Volume: 25, Issue:3
ISSN: 1464-3391		Highly predictive and interpretable models for PAMPA permeability.
AID1347096qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for U-2 OS cells2018Oncotarget, 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.
AID1346987P-glycoprotein substrates identified in KB-8-5-11 adenocarcinoma cell line, qHTS therapeutic library screen2019Molecular pharmacology, 11, Volume: 96, Issue:5
ISSN: 1521-0111		A High-Throughput Screen of a Library of Therapeutics Identifies Cytotoxic Substrates of P-glycoprotein.
AID1347118qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Confirmatory screen for TC32 cells2018Oncotarget, 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.
AID1347099qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for NB1643 cells2018Oncotarget, 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.
AID1347104qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for RD cells2018Oncotarget, 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.
AID1347122qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Confirmatory screen for U-2 OS cells2018Oncotarget, 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.
AID1347092qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for A673 cells2018Oncotarget, 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.
AID1347107qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for Rh30 cells2018Oncotarget, 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.
AID1347119qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Confirmatory screen for MG 63 (6-TG R) cells2018Oncotarget, 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.
AID1347093qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for SK-N-MC cells2018Oncotarget, 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.
AID1347114qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Confirmatory screen for DAOY cells2018Oncotarget, 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.
AID1347125qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Confirmatory screen for Rh18 cells2018Oncotarget, 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.
AID1347086qHTS for Inhibitors of the Functional Ribonucleoprotein Complex (vRNP) of Lymphocytic Choriomeningitis Arenaviruses (LCMV): LCMV Primary Screen - GLuc reporter signal2020Antiviral research, 01, Volume: 173ISSN: 1872-9096A cell-based, infectious-free, platform to identify inhibitors of lassa virus ribonucleoprotein (vRNP) activity.
AID1347116qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Confirmatory screen for SJ-GBM2 cells2018Oncotarget, 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.
AID1347103qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for OHS-50 cells2018Oncotarget, 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.
AID1347083qHTS for Inhibitors of the Functional Ribonucleoprotein Complex (vRNP) of Lassa (LASV) Arenavirus: Viability assay - alamar blue signal for LASV Primary Screen2020Antiviral research, 01, Volume: 173ISSN: 1872-9096A cell-based, infectious-free, platform to identify inhibitors of lassa virus ribonucleoprotein (vRNP) activity.
AID1346986P-glycoprotein substrates identified in KB-3-1 adenocarcinoma cell line, qHTS therapeutic library screen2019Molecular pharmacology, 11, Volume: 96, Issue:5
ISSN: 1521-0111		A High-Throughput Screen of a Library of Therapeutics Identifies Cytotoxic Substrates of P-glycoprotein.
AID1347100qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for LAN-5 cells2018Oncotarget, 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.
AID1347098qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for SK-N-SH cells2018Oncotarget, 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.
AID1347094qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for BT-37 cells2018Oncotarget, 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.
AID1347090qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for DAOY cells2018Oncotarget, 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.
AID1347108qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for Rh41 cells2018Oncotarget, 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.
AID1347091qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Primary screen for SJ-GBM2 cells2018Oncotarget, 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.
AID1347082qHTS for Inhibitors of the Functional Ribonucleoprotein Complex (vRNP) of Lassa (LASV) Arenavirus: LASV Primary Screen - GLuc reporter signal2020Antiviral research, 01, Volume: 173ISSN: 1872-9096A cell-based, infectious-free, platform to identify inhibitors of lassa virus ribonucleoprotein (vRNP) activity.
AID686947qHTS for small molecule inhibitors of Yes1 kinase: Primary Screen2013Bioorganic & medicinal chemistry letters, Aug-01, Volume: 23, Issue:15
ISSN: 1464-3405		Identification of potent Yes1 kinase inhibitors using a library screening approach.
AID1347112qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Confirmatory screen for BT-12 cells2018Oncotarget, 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.
AID1347121qHTS of pediatric cancer cell lines to identify multiple opportunities for drug repurposing: Confirmatory screen for control Hh wild type fibroblast cells2018Oncotarget, 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.
AID1645848NCATS Kinetic Aqueous Solubility Profiling2019Bioorganic & medicinal chemistry, 07-15, Volume: 27, Issue:14
ISSN: 1464-3391		Predictive models of aqueous solubility of organic compounds built on A large dataset of high integrity.
AID1347411qHTS 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) Libary2020ACS 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.
AID1508591NCATS Rat Liver Microsome Stability Profiling2020Scientific reports, 11-26, Volume: 10, Issue:1
ISSN: 2045-2322		Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.
AID1347414qHTS to identify inhibitors of the type 1 interferon - major histocompatibility complex class I in skeletal muscle: Secondary screen by immunofluorescence2020ACS 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.
AID1347159Primary screen GU Rhodamine qHTS for Zika virus inhibitors: Unlinked NS2B-NS3 protease assay2020Proceedings of the National Academy of Sciences of the United States of America, 12-08, Volume: 117, Issue:49
ISSN: 1091-6490		Therapeutic candidates for the Zika virus identified by a high-throughput screen for Zika protease inhibitors.
AID1347412qHTS assay to identify inhibitors of the type 1 interferon - major histocompatibility complex class I in skeletal muscle: Counter screen cell viability and HiBit confirmation2020ACS 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.
AID1347160Primary screen NINDS Rhodamine qHTS for Zika virus inhibitors2020Proceedings of the National Academy of Sciences of the United States of America, 12-08, Volume: 117, Issue:49
ISSN: 1091-6490		Therapeutic candidates for the Zika virus identified by a high-throughput screen for Zika protease inhibitors.
AID1152810Antiinflammatory activity against mouse RAW264.7 cells assessed as reduction of LPS-induced NO production2014Bioorganic & medicinal chemistry letters, Jun-15, Volume: 24, Issue:12
ISSN: 1464-3405		Discovery of thienopyrimidine-based FLT3 inhibitors from the structural modification of known IKKβ inhibitors.
AID1152809Antiinflammatory activity against mouse RAW264.7 cells assessed as reduction of LPS-induced TNF-alpha production2014Bioorganic & medicinal chemistry letters, Jun-15, Volume: 24, Issue:12
ISSN: 1464-3405		Discovery of thienopyrimidine-based FLT3 inhibitors from the structural modification of known IKKβ inhibitors.
AID428563Inhibition of AP-1/NF-kappaB transfected in human jurkat T cells assessed as inhibition of transcriptional activation2009European journal of medicinal chemistry, Jul, Volume: 44, Issue:7
ISSN: 1768-3254		3D-QSAR studies on the inhibitors of AP-1 and NF-kappaB mediated transcriptional activation.
AID392620Potentiation of TNF-alpha-induced NF-kappaB p65 nuclear translocation in HUVEC cells by immunostaining2009Bioorganic & medicinal chemistry letters, Feb-15, Volume: 19, Issue:4
ISSN: 1464-3405		Discovery of novel small molecule cell type-specific enhancers of NF-kappaB nuclear translocation.
AID1562837Inhibition of IKK2 (unknown origin)2019European journal of medicinal chemistry, Sep-15, Volume: 178ISSN: 1768-3254Dual FLT3 inhibitors: Against the drug resistance of acute myeloid leukemia in recent decade.
AID1562836Inhibition of wild type FLT3 (unknown origin) expressed in mouse BAF3 cells2019European journal of medicinal chemistry, Sep-15, Volume: 178ISSN: 1768-3254Dual FLT3 inhibitors: Against the drug resistance of acute myeloid leukemia in recent decade.
AID95089Inhibition of AP-1 and NF-kB mediated transcriptional activation in Jurkat T-cells2003Bioorganic & medicinal chemistry letters, Nov-17, Volume: 13, Issue:22
ISSN: 0960-894X		The design and synthesis of novel orally active inhibitors of AP-1 and NF-kappaB mediated transcriptional activation. SAR of in vitro and in vivo studies.
AID1178333Inhibition of AP-1-mediated transcriptional activation in human Jurkat cells by luciferase reporter gene assay2014Journal of medicinal chemistry, Aug-28, Volume: 57, Issue:16
ISSN: 1520-4804		Small molecule inhibitors targeting activator protein 1 (AP-1).
AID1152812Inhibition of IKKbeta kinase (unknown origin) by Radioisotope system2014Bioorganic & medicinal chemistry letters, Jun-15, Volume: 24, Issue:12
ISSN: 1464-3405		Discovery of thienopyrimidine-based FLT3 inhibitors from the structural modification of known IKKβ inhibitors.
AID1178334Inhibition of NF-kappaB-mediated transcriptional activation in human Jurkat cells by luciferase reporter gene assay2014Journal of medicinal chemistry, Aug-28, Volume: 57, Issue:16
ISSN: 1520-4804		Small molecule inhibitors targeting activator protein 1 (AP-1).
AID1545513Inhibition of IKK2 (unknown origin)2019European journal of medicinal chemistry, May-15, Volume: 170ISSN: 1768-3254Recent advancements of 4-aminoquinazoline derivatives as kinase inhibitors and their applications in medicinal chemistry.
AID45275Caco-2 permeability coefficient value was determined2003Bioorganic & medicinal chemistry letters, Nov-17, Volume: 13, Issue:22
ISSN: 0960-894X		The design and synthesis of novel orally active inhibitors of AP-1 and NF-kappaB mediated transcriptional activation. SAR of in vitro and in vivo studies.
AID331308Inhibition of IKK12008Bioorganic & medicinal chemistry letters, Jun-15, Volume: 18, Issue:12
ISSN: 1464-3405		Synthesis and structure-activity relationship of aminopyrimidine IKK2 inhibitors.
AID317146Inhibition of TNF-alpha-stimulated human NF-kappaB p65 RelA subunit nuclear translocation in HUVEC2008Bioorganic & medicinal chemistry letters, Jan-01, Volume: 18, Issue:1
ISSN: 1464-3405		Identification of N-(quinolin-8-yl)benzenesulfonamides as agents capable of down-regulating NFkappaB activity within two separate high-throughput screens of NFkappaB activation.
AID317147Inhibition of TNF-alpha-stimulated human NF-kappaB p65 RelA subunit nuclear translocation in HUVEC relative to control2008Bioorganic & medicinal chemistry letters, Jan-01, Volume: 18, Issue:1
ISSN: 1464-3405		Identification of N-(quinolin-8-yl)benzenesulfonamides as agents capable of down-regulating NFkappaB activity within two separate high-throughput screens of NFkappaB activation.
AID317149Cytotoxicity against NF-kappaB overexpressing human OCI-Ly3 cells after 4 hrs2008Bioorganic & medicinal chemistry letters, Jan-01, Volume: 18, Issue:1
ISSN: 1464-3405		Identification of N-(quinolin-8-yl)benzenesulfonamides as agents capable of down-regulating NFkappaB activity within two separate high-throughput screens of NFkappaB activation.
AID1152811Inhibition of IKKbeta kinase (unknown origin) by Lance ULight system2014Bioorganic & medicinal chemistry letters, Jun-15, Volume: 24, Issue:12
ISSN: 1464-3405		Discovery of thienopyrimidine-based FLT3 inhibitors from the structural modification of known IKKβ inhibitors.
AID1178337Antiinflammatory activity in adjuvant-induced arthritis rat model assessed as reduction in swelling in noninjected foot2014Journal of medicinal chemistry, Aug-28, Volume: 57, Issue:16
ISSN: 1520-4804		Small molecule inhibitors targeting activator protein 1 (AP-1).
AID317148Inhibition of TNFalpha stimulated human NF-kappaB-mediated beta lactamase gene expression in HUVEC2008Bioorganic & medicinal chemistry letters, Jan-01, Volume: 18, Issue:1
ISSN: 1464-3405		Identification of N-(quinolin-8-yl)benzenesulfonamides as agents capable of down-regulating NFkappaB activity within two separate high-throughput screens of NFkappaB activation.
AID331307Inhibition of IKK22008Bioorganic & medicinal chemistry letters, Jun-15, Volume: 18, Issue:12
ISSN: 1464-3405		Synthesis and structure-activity relationship of aminopyrimidine IKK2 inhibitors.
AID392621Induction of NF-kappaB p65 nuclear translocation in HUVEC cells by immunostaining2009Bioorganic & medicinal chemistry letters, Feb-15, Volume: 19, Issue:4
ISSN: 1464-3405		Discovery of novel small molecule cell type-specific enhancers of NF-kappaB nuclear translocation.
AID317145Induction of human IkappaBalpha stabilization in OCI-Ly3 cells assessed as ratio of green light emiting IkappaBalpha-fused luciferase expression to red light emiting native luciferase expression2008Bioorganic & medicinal chemistry letters, Jan-01, Volume: 18, Issue:1
ISSN: 1464-3405		Identification of N-(quinolin-8-yl)benzenesulfonamides as agents capable of down-regulating NFkappaB activity within two separate high-throughput screens of NFkappaB activation.
AID414513Inhibition of IKK-beta by TR-FRET assay2009Bioorganic & medicinal chemistry, Apr-01, Volume: 17, Issue:7
ISSN: 1464-3391		IKKbeta inhibitors identification part I: homology model assisted structure based virtual screening.
AID460784Inhibition of IKK-beta by tome resolved fluorescence assay2010Bioorganic & medicinal chemistry letters, Feb-01, Volume: 20, Issue:3
ISSN: 1464-3405		Inhibition of IKK-beta: a new development in the mechanism of the anti-obesity effects of PTP1B inhibitors SA18 and SA32.
AID317143Induction of human IkappaBalpha stabilization in OCI-Ly3 cells by green light emiting IkappaBalpha-fused luciferase reporter gene assay2008Bioorganic & medicinal chemistry letters, Jan-01, Volume: 18, Issue:1
ISSN: 1464-3405		Identification of N-(quinolin-8-yl)benzenesulfonamides as agents capable of down-regulating NFkappaB activity within two separate high-throughput screens of NFkappaB activation.

Research

Studies (37)

TimeframeStudies, This Drug (%)All Drugs %
pre-19900 (0.00)18.7374
1990's0 (0.00)18.2507
2000's16 (43.24)29.6817
2010's14 (37.84)24.3611
2020's7 (18.92)2.80

Study Types

Publication TypeThis drug (%)All Drugs (%)
Trials0 (0.00%)5.53%
Reviews2 (5.41%)6.00%
Case Studies0 (0.00%)4.05%
Observational0 (0.00%)0.25%
Other35 (94.59%)84.16%
SubstanceStudiesClassesRolesFirst YearLast YearAverage AgeRelationship StrengthTrialspre-19901990's2000's2010'spost-2020
salicylic acid
1
monohydroxybenzoic acidalgal metabolite;
antifungal agent;
antiinfective agent;
EC 1.11.1.11 (L-ascorbate peroxidase) inhibitor;
keratolytic drug;
plant hormone;
plant metabolite		2010201014.0low000100
b 844-39
1
diarylmethane201720177.0low000010
pk 11195
4
aromatic amide;
isoquinolines;
monocarboxylic acid amide;
monochlorobenzenes		antineoplastic agent201320206.8low000040
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		2013201311.0low000010
jtv519
3
201720205.3high000030
abt 702
1
bipyridines2013201311.0low000010
alprazolam
3
organochlorine compound;
triazolobenzodiazepine		anticonvulsant;
anxiolytic drug;
GABA agonist;
muscle relaxant;
sedative;
xenobiotic		201720205.3low000030
dan 2163
3
aromatic amide;
aromatic amine;
benzamides;
pyrrolidines;
sulfone		environmental contaminant;
second generation antipsychotic;
xenobiotic		201720205.3low000030
amlexanox
3
monocarboxylic acid;
pyridochromene		anti-allergic agent;
anti-ulcer drug;
non-steroidal anti-inflammatory drug		201720205.3low000030
astemizole
3
benzimidazoles;
piperidines		anti-allergic agent;
anticoronaviral agent;
H1-receptor antagonist		201720205.3low000030
benzbromarone
3
1-benzofurans;
aromatic ketone		uricosuric drug201720205.3low000030
bicalutamide
1
(trifluoromethyl)benzenes;
monocarboxylic acid amide;
monofluorobenzenes;
nitrile;
sulfone;
tertiary alcohol		2013201311.0low000010
bisindolylmaleimide i
3
201720205.3low000030
bufexamac
3
aromatic ether;
hydroxamic acid		antipyretic;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug		201720205.3low000030
cadralazine
3
organic molecular entity201720205.3low000030
caffeine
1
purine alkaloid;
trimethylxanthine		adenosine A2A receptor antagonist;
adenosine receptor antagonist;
adjuvant;
central nervous system stimulant;
diuretic;
EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor;
EC 3.1.4.* (phosphoric diester hydrolase) inhibitor;
environmental contaminant;
food additive;
fungal metabolite;
geroprotector;
human blood serum metabolite;
mouse metabolite;
mutagen;
plant metabolite;
psychotropic drug;
ryanodine receptor agonist;
xenobiotic		2003200321.0low000100
verapamil
1
aromatic ether;
nitrile;
polyether;
tertiary amino compound		2013201311.0low000010
carvedilol
2
carbazoles;
secondary alcohol;
secondary amino compound		alpha-adrenergic antagonist;
antihypertensive agent;
beta-adrenergic antagonist;
cardiovascular drug;
vasodilator agent		201920204.5low000020
celecoxib
1
organofluorine compound;
pyrazoles;
sulfonamide;
toluenes		cyclooxygenase 2 inhibitor;
geroprotector;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug		2013201311.0low000010
cetirizine
2
ether;
monocarboxylic acid;
monochlorobenzenes;
piperazines		anti-allergic agent;
environmental contaminant;
H1-receptor antagonist;
xenobiotic		201920204.5low000020
chelerythrine
1
benzophenanthridine alkaloid;
organic cation		antibacterial agent;
antineoplastic agent;
EC 2.7.11.13 (protein kinase C) inhibitor		2013201311.0low000010
chlorcyclizine
3
diarylmethane201720205.3low000030
chloroquine
1
aminoquinoline;
organochlorine compound;
secondary amino compound;
tertiary amino compound		anticoronaviral agent;
antimalarial;
antirheumatic drug;
autophagy inhibitor;
dermatologic drug		201920195.0low000010
ci 994
3
acetamides;
benzamides;
substituted aniline		antineoplastic agent;
EC 3.5.1.98 (histone deacetylase) inhibitor		201720205.3low000030
cyclosporine
2
201720205.5high000020
fenbendazole
3
aryl sulfide;
benzimidazoles;
carbamate ester		antinematodal drug201720205.3low000030
berotek
1
resorcinols;
secondary alcohol;
secondary amino compound		beta-adrenergic agonist;
bronchodilator agent;
sympathomimetic agent;
tocolytic agent		201720177.0low000010
furosemide
1
chlorobenzoic acid;
furans;
sulfonamide		environmental contaminant;
loop diuretic;
xenobiotic		2013201311.0low000010
go 6976
3
indolocarbazole;
organic heterohexacyclic compound		EC 2.7.11.13 (protein kinase C) inhibitor201720205.3low000030
gossypol
1
2013201311.0low000010
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		2013201311.0low000010
haloperidol
3
aromatic ketone;
hydroxypiperidine;
monochlorobenzenes;
organofluorine compound;
tertiary alcohol		antidyskinesia agent;
antiemetic;
dopaminergic antagonist;
first generation antipsychotic;
serotonergic antagonist		201720205.3low000030
homochlorocyclizine
3
diarylmethane201720205.3low000030
hydroxyzine
3
hydroxyether;
monochlorobenzenes;
N-alkylpiperazine		anticoronaviral agent;
antipruritic drug;
anxiolytic drug;
dermatologic drug;
H1-receptor antagonist		201720205.3low000030
ifenprodil
3
piperidines201720205.3low000030
indirubin-3'-monoxime
1
2013201311.0low000010
1-(2-naphthalenyl)-3-[(phenylmethyl)-propan-2-ylamino]-1-propanone
3
naphthalenes201720205.3medium000030
ketamine
3
cyclohexanones;
monochlorobenzenes;
secondary amino compound		analgesic;
environmental contaminant;
intravenous anaesthetic;
neurotoxin;
NMDA receptor antagonist;
xenobiotic		201720205.3low000030
ketoprofen
3
benzophenones;
oxo monocarboxylic acid		antipyretic;
drug allergen;
EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor;
environmental contaminant;
non-steroidal anti-inflammatory drug;
xenobiotic		201720205.3low000030
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		2013201311.0low000010
letrozole
1
nitrile;
triazoles		antineoplastic agent;
EC 1.14.14.14 (aromatase) inhibitor		2013201311.0low000010
lg 100268
1
2013201311.0low000010
mebendazole
3
aromatic ketone;
benzimidazoles;
carbamate ester		antinematodal drug;
microtubule-destabilising agent;
tubulin modulator		201720205.3low000030
mephenesin
3
aromatic ether;
glycerol ether		201720205.3low000030
metformin
1
guanidinesenvironmental contaminant;
geroprotector;
hypoglycemic agent;
xenobiotic		2013201311.0low000010
mitoxantrone
1
dihydroxyanthraquinoneanalgesic;
antineoplastic agent		2013201311.0low000010
entinostat
1
benzamides;
carbamate ester;
primary amino compound;
pyridines;
substituted aniline		antineoplastic agent;
apoptosis inducer;
EC 3.5.1.98 (histone deacetylase) inhibitor		2013201311.0low000010
niclosamide
3
benzamides;
C-nitro compound;
monochlorobenzenes;
salicylanilides;
secondary carboxamide		anthelminthic drug;
anticoronaviral agent;
antiparasitic agent;
apoptosis inducer;
molluscicide;
piscicide;
STAT3 inhibitor		201720205.3low000030
masoprocol
1
catechols;
lignan;
tetrol		antioxidant;
ferroptosis inhibitor;
geroprotector;
plant metabolite		2014201410.0low000010
olprinone
1
bipyridines2013201311.0low000010
omeprazole
1
aromatic ether;
benzimidazoles;
pyridines;
sulfoxide		2013201311.0low000010
oxibendazole
3
benzimidazoles;
carbamate ester		201720205.3low000030
4-(2'-methoxyphenyl)-1-(2'-(n-(2''-pyridinyl)-4-iodobenzamido)ethyl)piperazine
3
201720205.3low000030
pd 153035
1
aromatic amine;
aromatic ether;
bromobenzenes;
quinazolines;
secondary amino compound		EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
epidermal growth factor receptor antagonist		201920195.0low000010
perphenazine
3
N-(2-hydroxyethyl)piperazine;
N-alkylpiperazine;
organochlorine compound;
phenothiazines		antiemetic;
dopaminergic antagonist;
phenothiazine antipsychotic drug		201720205.3low000030
pimobendan
3
benzimidazoles;
pyridazinone		cardiotonic drug;
EC 3.1.4.* (phosphoric diester hydrolase) inhibitor;
vasodilator agent		201720205.3low000030
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		2013201311.0low000010
ag 1879
3
aromatic amine;
monochlorobenzenes;
pyrazolopyrimidine		beta-adrenergic antagonist;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor;
geroprotector		201720205.3low000030
3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-iodo-1H-indol-2-one
3
indoles201320207.3medium000030
riluzole
1
benzothiazoles2013201311.0low000010
ro 31-8220
3
imidothiocarbamic ester;
indoles;
maleimides		EC 2.7.11.13 (protein kinase C) inhibitor201720205.3low000030
ropinirole
3
indolones;
tertiary amine		antidyskinesia agent;
antiparkinson drug;
central nervous system drug;
dopamine agonist		201720205.3low000030
sb 206553
1
pyrroloindole2013201311.0low000010
sb 220025
1
aminopyrimidine;
imidazoles;
organofluorine compound;
piperidines		angiogenesis inhibitor;
anti-inflammatory agent;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor		2013201311.0low000010
sb 202190
1
imidazoles;
organofluorine compound;
phenols;
pyridines		apoptosis inducer;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor		2013201311.0low000010
sk&f 86002
1
imidazoles2013201311.0low000010
imatinib
1
aromatic amine;
benzamides;
N-methylpiperazine;
pyridines;
pyrimidines		antineoplastic agent;
apoptosis inducer;
tyrosine kinase inhibitor		2013201311.0low000010
vorinostat
4
dicarboxylic acid diamide;
hydroxamic acid		antineoplastic agent;
apoptosis inducer;
EC 3.5.1.98 (histone deacetylase) inhibitor		201320206.8low000040
sulfasalazine
1
2013201311.0low000010
2-[4-(1,2-diphenylbut-1-enyl)phenoxy]-N,N-dimethylethanamine
1
stilbenoid2013201311.0low000010
2-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]-N,N-dimethylethanamine
2
stilbenoid201720205.5high000020
trifluperidol
1
aromatic ketone201720177.0low000010
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		2013201311.0low000010
3-(5'-hydroxymethyl-2'-furyl)-1-benzylindazole
3
aromatic primary alcohol;
furans;
indazoles		antineoplastic agent;
apoptosis inducer;
platelet aggregation inhibitor;
soluble guanylate cyclase activator;
vasodilator agent		201720205.3low000030
zotepine
3
dibenzothiepine;
tertiary amino compound		alpha-adrenergic drug;
second generation antipsychotic;
serotonergic drug		201720205.3low000030
colchicine
3
alkaloid;
colchicine		anti-inflammatory agent;
gout suppressant;
mutagen		201720205.3low000030
benziodarone
3
aromatic ketone201720205.3low000030
cyclizine
1
N-alkylpiperazineantiemetic;
central nervous system depressant;
cholinergic antagonist;
H1-receptor antagonist;
local anaesthetic		201920195.0low000010
trehalose
3
trehaloseEscherichia coli metabolite;
geroprotector;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite		201720205.3low000030
triclocarban
3
dichlorobenzene;
monochlorobenzenes;
phenylureas		antimicrobial agent;
antiseptic drug;
disinfectant;
environmental contaminant;
xenobiotic		201720205.3low000030
4-tert-octylphenol
3
alkylbenzene201720205.3low000030
ethamivan
3
methoxybenzenes;
phenols		201720205.3low000030
azacitidine
1
N-glycosyl-1,3,5-triazine;
nucleoside analogue		antineoplastic agent2013201311.0low000010
methysergide
3
ergoline alkaloid201720205.3low000030
emetine
3
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		201720205.3low000030
podophyllotoxin
4
furonaphthodioxole;
lignan;
organic heterotetracyclic compound		antimitotic;
antineoplastic agent;
keratolytic drug;
microtubule-destabilising agent;
plant metabolite;
tubulin modulator		201320206.8low000040
formestane
1
17-oxo steroid;
3-oxo-Delta(4) steroid;
enol;
hydroxy steroid		antineoplastic agent;
EC 1.14.14.14 (aromatase) inhibitor		2013201311.0low000010
hydroxychloroquine sulfate
1
2013201311.0low000010
etonitazene
3
201720205.3low000030
amiloride hydrochloride, anhydrous
1
hydrochloridediuretic;
sodium channel blocker		2013201311.0low000010
clothiapine
3
dibenzothiazepine201720205.3low000030
benperidol
3
aromatic ketone201720205.3low000030
7-hydroxychlorpromazine
3
phenothiazines201720205.3medium000030
acadesine
1
1-ribosylimidazolecarboxamide;
aminoimidazole;
nucleoside analogue		antineoplastic agent;
platelet aggregation inhibitor		2013201311.0low000010
cladribine
1
organochlorine compound;
purine 2'-deoxyribonucleoside		antineoplastic agent;
immunosuppressive agent		2013201311.0low000010
camptothecin
3
delta-lactone;
pyranoindolizinoquinoline;
quinoline alkaloid;
tertiary alcohol		antineoplastic agent;
EC 5.99.1.2 (DNA topoisomerase) inhibitor;
genotoxin;
plant metabolite		201720205.3low000030
thenalidine
3
dialkylarylamine;
tertiary amino compound		201720205.3medium000030
bromocriptine
3
indole alkaloidantidyskinesia agent;
antiparkinson drug;
dopamine agonist;
hormone antagonist		201720205.3low000030
dexchlorpheniramine
3
chlorphenamine201720205.3low000030
dv 1006
3
201720205.3medium000030
zidovudine
1
azide;
pyrimidine 2',3'-dideoxyribonucleoside		antimetabolite;
antiviral drug;
HIV-1 reverse transcriptase inhibitor		2013201311.0low000010
climbazole
3
aromatic ether;
hemiaminal ether;
imidazoles;
ketone;
monochlorobenzenes		201720205.3low000030
lonidamine
1
dichlorobenzene;
indazoles;
monocarboxylic acid		antineoplastic agent;
antispermatogenic agent;
EC 2.7.1.1 (hexokinase) inhibitor;
geroprotector		2013201311.0low000010
triadimenol
3
aromatic ether;
conazole fungicide;
hemiaminal ether;
monochlorobenzenes;
secondary alcohol;
triazole fungicide		antifungal agrochemical;
EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor;
xenobiotic metabolite		201720205.3medium000030
amonafide
3
isoquinolines201720205.3low000030
flupirtine
3
aminopyridine201720205.3low000030
chaetochromin
3
201720205.3medium000030
enoximone
3
aromatic ketone201720205.3low000030
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		2013201311.0low000010
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		2013201311.0low000010
pravadoline
1
2013201311.0low000010
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		2013201311.0low000010
niguldipine
1
diarylmethane2013201311.0low000010
topotecan
1
pyranoindolizinoquinolineantineoplastic agent;
EC 5.99.1.2 (DNA topoisomerase) inhibitor		2013201311.0low000010
eliprodil
1
monochlorobenzenes;
monofluorobenzenes;
piperidines;
secondary alcohol;
tertiary amino compound		2013201311.0low000010
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		2013201311.0low000010
aripiprazole
3
aromatic ether;
delta-lactam;
dichlorobenzene;
N-alkylpiperazine;
N-arylpiperazine;
quinolone		drug metabolite;
H1-receptor antagonist;
second generation antipsychotic;
serotonergic agonist		201720205.3low000030
verapamil hydrochloride
1
2013201311.0low000010
efavirenz
1
acetylenic compound;
benzoxazine;
cyclopropanes;
organochlorine compound;
organofluorine compound		antiviral drug;
HIV-1 reverse transcriptase inhibitor		2013201311.0low000010
bendamustine
1
benzimidazoles2013201311.0low000010
aloxistatin
1
epoxide;
ethyl ester;
L-leucine derivative;
monocarboxylic acid amide		anticoronaviral agent;
cathepsin B inhibitor		201920195.0low000010
caroverine
1
quinoxaline derivative2013201311.0low000010
indocate
3
201720205.3medium000030
cgs 9343b
1
benzimidazoles2013201311.0low000010
telmisartan
1
benzimidazoles;
biphenyls;
carboxybiphenyl		angiotensin receptor antagonist;
antihypertensive agent;
EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor;
environmental contaminant;
xenobiotic		2013201311.0low000010
2-methoxyestradiol
1
17beta-hydroxy steroid;
3-hydroxy steroid		angiogenesis modulating agent;
antimitotic;
antineoplastic agent;
human metabolite;
metabolite;
mouse metabolite		2013201311.0low000010
N(4)-acetylsulfathiazole
3
1,3-thiazoles;
acetamides;
sulfonamide		marine xenobiotic metabolite201720205.3high000030
cyclizine hydrochloride
2
201720205.5medium000020
2,3-trimethylene-4-quinazolone
3
quinazolines201720205.3medium000030
1,3-dimethyluric acid
3
oxopurinemetabolite201720205.3low000030
danofloxacin
3
quinolines201720205.3low000030
nitrefazole
3
imidazoles201720205.3medium000030
alacepril
1
dipeptide;
thioacetate ester		EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor2013201311.0low000010
ubenimex
1
2013201311.0low000010
methotrimeprazine
3
phenothiazines;
tertiary amine		anticoronaviral agent;
cholinergic antagonist;
dopaminergic antagonist;
EC 3.4.21.26 (prolyl oligopeptidase) inhibitor;
non-narcotic analgesic;
phenothiazine antipsychotic drug;
serotonergic antagonist		201720205.3low000030
honokiol
3
biphenyls201720205.3low000030
9-methoxyellipticine
3
201720205.3low000030
3-aminophenoxazone
3
phenoxazine201720205.3low000030
3-deazaneplanocin
3
201720205.3low000030
tryptanthrine
3
alkaloid antibiotic;
organic heterotetracyclic compound;
organonitrogen heterocyclic compound		201720205.3low000030
2-chlorodiazepam
3
201720205.3medium000030
Polycartine B
3
phenazines201720205.3high000030
aminoquinuride dihydrochloride
3
201720205.3high000030
thioproperazine mesylate
3
phenothiazines201720205.3medium000030
n(6)-(delta(2)-isopentenyl)adenine
3
6-isopentenylaminopurinecytokinin201720205.3low000030
4-methyl-N-(phenylmethyl)benzenesulfonamide
3
sulfonamide201720205.3medium000030
zpck
2
201920204.5low000020
sr141716
3
amidopiperidine;
carbohydrazide;
dichlorobenzene;
monochlorobenzenes;
pyrazoles		anti-obesity agent;
appetite depressant;
CB1 receptor antagonist		201720205.3low000030
vinpocetine
1
2013201311.0medium000010
(6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dienamide
2
aromatic ketone201720205.5high000020
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		2013201311.0low000010
fingolimod
3
aminodiol;
primary amino compound		antineoplastic agent;
CB1 receptor antagonist;
immunosuppressive agent;
prodrug;
sphingosine-1-phosphate receptor agonist		201720205.3low000030
triptolide
1
diterpenoid;
epoxide;
gamma-lactam;
organic heteroheptacyclic compound		antispermatogenic agent;
plant metabolite		2013201311.0low000010
tesmilifene
3
diarylmethane201720205.3low000030
sr 48692
1
N-acyl-amino acid2013201311.0low000010
elacridar
1
2013201311.0low000010
sr 27897
3
indolyl carboxylic acid201720205.3low000030
gefitinib
2
aromatic ether;
monochlorobenzenes;
monofluorobenzenes;
morpholines;
quinazolines;
secondary amino compound;
tertiary amino compound		antineoplastic agent;
epidermal growth factor receptor antagonist		201320198.0low000020
n-(n-(3-carboxyoxirane-2-carbonyl)leucyl)isoamylamine
3
leucine derivative201720205.3low000030
bay x 1005
1
2013201311.0low000010
norketamine
3
organochlorine compound201720205.3low000030
indatraline
2
indanes201920204.5low000020
gyki 53655
1
2013201311.0low000010
methotrexate
3
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		201720205.3low000030
salvinorin a
1
organic heterotricyclic compound;
organooxygen compound		metabolite;
oneirogen		201920195.0low000010
4-diethoxyphosphorylmethyl-n-(4-bromo-2-cyanophenyl)benzamide
3
201720205.3low000030
n,n-di-n-hexyl-2-(4-fluorophenyl)indole-3-acetamide
3
phenylindole201720205.3low000030
ml-3000
1
2013201311.0low000010
l 741626
3
piperidines201720205.3low000030
cd 437
1
adamantanes;
monocarboxylic acid;
naphthoic acid;
phenols		apoptosis inducer;
retinoic acid receptor gamma agonist		2013201311.0low000010
docetaxel anhydrous
1
secondary alpha-hydroxy ketone;
tetracyclic diterpenoid		antimalarial;
antineoplastic agent;
photosensitizing agent		2013201311.0low000010
perifosine
1
ammonium betaine;
phospholipid		EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor2013201311.0low000010
dx 8951
3
pyranoindolizinoquinoline201720205.3low000030
mk 767
1
2013201311.0low000010
bazedoxifene acetate
1
2013201311.0medium000010
canertinib
2
monochlorobenzenes;
morpholines;
organofluorine compound;
quinazolines		antineoplastic agent;
tyrosine kinase inhibitor		201320198.0low000020
birb 796
1
aromatic ether;
morpholines;
naphthalenes;
pyrazoles;
ureas		EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor;
immunomodulator		2013201311.0low000010
tipifarnib
4
imidazoles;
monochlorobenzenes;
primary amino compound;
quinolone		antineoplastic agent;
apoptosis inducer;
EC 2.5.1.58 (protein farnesyltransferase) inhibitor		201320206.8low000040
cyc 202
4
2,6-diaminopurinesantiviral drug;
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor		201320206.8low000040
8-(4-benzenesulfonylamino)quinoline
1
2008200816.0low000100
dihydroguaiaretic acid
1
2014201410.0low000010
avasimibe
3
monoterpenoid201720205.3low000030
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		2013201311.0low000010
enzastaurin
1
indoles;
maleimides		2013201311.0low000010
erlotinib
2
aromatic ether;
quinazolines;
secondary amino compound;
terminal acetylenic compound		antineoplastic agent;
epidermal growth factor receptor antagonist;
protein kinase inhibitor		201320198.0low000020
piboserod
1
2013201311.0low000010
l 163191
4
201320206.8medium000040
dizocilpine
3
secondary amino compound;
tetracyclic antidepressant		anaesthetic;
anticonvulsant;
neuroprotective agent;
nicotinic antagonist;
NMDA receptor antagonist		201720205.3low000030
bd 1047
1
primary amine2013201311.0low000010
s-benzylcysteine
3
S-aryl-L-cysteine zwitterion201720205.3high000030
chelidonine
3
alkaloid antibiotic;
alkaloid fundamental parent;
benzophenanthridine alkaloid		201720205.3low000030
lapatinib
5
furans;
organochlorine compound;
organofluorine compound;
quinazolines		antineoplastic agent;
tyrosine kinase inhibitor		201320206.4low000050
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		2013201311.0low000010
lenalidomide
1
aromatic amine;
dicarboximide;
isoindoles;
piperidones		angiogenesis inhibitor;
antineoplastic agent;
immunomodulator		2013201311.0low000010
N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxy-6-quinolinyl]-4-(dimethylamino)-2-butenamide
1
aminoquinoline2013201311.0medium000010
roxindole
3
indolesalpha-adrenergic antagonist;
serotonergic drug		201720205.3low000030
sr 142806
1
2013201311.0low000010
conidendrin
3
201720205.3high000030
Porfiromycine
3
mitomycin201720205.3high000030
nsc 95397
3
1,4-naphthoquinones201720205.3low000030
4-methyl-2-quinazolinamine
3
201720205.3high000030
2-glycineamide-5-chlorophenyl-2-pyrryl ketone
3
201720205.3high000030
elesclomol
1
carbohydrazide;
thiocarbonyl compound		antineoplastic agent;
apoptosis inducer		2013201311.0low000010
niguldipine hydrochloride
2
201920204.5medium000020
2,5-bis(5-hydroxymethyl-2-thienyl)furan
3
thiophenes201720205.3low000030
nsc 663284
1
quinolone2013201311.0low000010
bortezomib
1
amino acid amide;
L-phenylalanine derivative;
pyrazines		antineoplastic agent;
antiprotozoal drug;
protease inhibitor;
proteasome inhibitor		2013201311.0low000010
ritonavir
3
1,3-thiazoles;
carbamate ester;
carboxamide;
L-valine derivative;
ureas		antiviral drug;
environmental contaminant;
HIV protease inhibitor;
xenobiotic		201720205.3low000030
bardoxolone methyl
2
cyclohexenones201320198.0low000020
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		2013201311.0low000010
Destruxin B
3
cyclodepsipeptide201720205.3high000030
tosylphenylalanyl chloromethyl ketone
3
alpha-chloroketone;
sulfonamide		alkylating agent;
serine proteinase inhibitor		201720205.3low000030
glaucarubinone
1
carboxylic ester;
organic heteropentacyclic compound;
quassinoid;
secondary alpha-hydroxy ketone;
tertiary alpha-hydroxy ketone;
tetrol		antimalarial;
antineoplastic agent;
geroprotector;
plant metabolite		2014201410.0medium000010
trichostatin a
1
antibiotic antifungal agent;
hydroxamic acid;
trichostatin		bacterial metabolite;
EC 3.5.1.98 (histone deacetylase) inhibitor;
geroprotector		201920195.0low000010
gw 3965
1
diarylmethane2013201311.0low000010
y 27632
1
aromatic amide2013201311.0low000010
6-bromoindirubin-3'-oxime
1
2013201311.0low000010
purvalanol b
1
purvalanolprotein kinase inhibitor2013201311.0low000010
y-700
1
2013201311.0low000010
repsox
1
pyrazolopyridine2013201311.0low000010
artenimol
1
201920195.0low000010
sitafloxacin
1
fluoroquinolone antibiotic;
quinolines;
quinolone antibiotic		201920195.0low000010
benzyloxycarbonylleucyl-leucyl-leucine aldehyde
1
amino aldehyde;
carbamate ester;
tripeptide		proteasome inhibitor2008200816.0low000100
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 alkaloid2013201311.0medium000010
2'-c-methylcytidine
3
201720205.3low000030
jp-1302
3
201720205.3medium000030
7-chloro-5,10-dihydrothieno[3,4-b][1,5]benzodiazepin-4-one
3
benzodiazepine201720205.3high000030
tenatoprazole
3
imidazopyridine201720205.3low000030
s 1033
4
(trifluoromethyl)benzenes;
imidazoles;
pyridines;
pyrimidines;
secondary amino compound;
secondary carboxamide		anticoronaviral agent;
antineoplastic agent;
tyrosine kinase inhibitor		201320206.8low000040
5-[(2-fluoroanilino)methyl]-8-quinolinol
3
hydroxyquinoline201720205.3high000030
benidipine hydrochloride
2
201720205.5low000020
benidipine
1
201920195.0low000010
5H-quinolino[8,7-c][1,2]benzothiazine 6,6-dioxide
1
benzothiazine2008200816.0medium000100
2-(1,3-benzoxazol-2-ylamino)-5-spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]one
3
quinazolines201720205.3high000030
chlorprothixene
3
chlorprothixene201720205.3medium000030
mercaptopurine
1
aryl thiol;
purines;
thiocarbonyl compound		anticoronaviral agent;
antimetabolite;
antineoplastic agent		2013201311.0low000010
jrf 12
3
201720205.3low000030
rg108
1
indolyl carboxylic acid2013201311.0low000010
5-amino-3-(4-methoxyphenyl)-4-oxo-1-thieno[3,4-d]pyridazinecarboxylic acid ethyl ester
3
methoxybenzenes;
substituted aniline		201720205.3high000030
stf 083010
1
2013201311.0medium000010
3-hydroxypyridine, sodium salt
3
201720205.3high000030
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-naphthalenecarboxamide
4
naphthalenecarboxamide201320206.8high000040
5-[(2-bromoanilino)methyl]-8-quinolinol
3
hydroxyquinoline201720205.3high000030
3-amino-n-(4-methoxybenzyl)-4,6-dimethylthieno(2,3-b)pyridine-2-carboxamide
3
201720205.3medium000030
N-[(2-methoxyphenyl)methyl]-4-(1-piperidinyl)aniline
3
aromatic amine201720205.3high000030
cct018159
1
benzodioxine;
pyrazoles;
resorcinols		antineoplastic agent;
apoptosis inducer;
Hsp90 inhibitor		2013201311.0low000010
1-[4-(4-bromophenyl)-2-thiazolyl]-4-piperidinecarboxamide
3
piperidinecarboxamide201720205.3high000030
secinh3
1
triazoles2013201311.0low000010
jk184
1
2013201311.0low000010
5-[[2-(trifluoromethyl)anilino]methyl]-8-quinolinol
3
hydroxyquinoline201720205.3high000030
N-[3-[2-[(4-methyl-2-pyridinyl)amino]-4-thiazolyl]phenyl]acetamide
3
acetamides;
anilide		201720205.3high000030
5-bromo-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-thiophenecarboxamide
3
aromatic amide;
thiophenes		201720205.3high000030
6-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-4-pyrimidinone
3
dimethoxybenzene201720205.3high000030
N-[4-[(3,4-dimethyl-5-isoxazolyl)sulfamoyl]phenyl]-6,8-dimethyl-2-(2-pyridinyl)-4-quinolinecarboxamide
3
aromatic amide201720205.3high000030
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-4-isoxazolecarboxamide
3
aromatic ether201720205.3high000030
3-chloro-1-(2,5-dimethoxyphenyl)-4-(1-piperidinyl)pyrrole-2,5-dione
3
maleimides201720205.3high000030
Src Inhibitor-1
3
aromatic ether;
polyether;
quinazolines;
secondary amino compound		EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor201720205.3high000030
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
3
dimethoxybenzene201720205.3high000030
2-phenyl-N-[4-(2-thiazolylsulfamoyl)phenyl]-4-quinolinecarboxamide
3
quinolines201720205.3high000030
3-(2,5-dimethyl-1-phenyl-3-pyrrolyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
3
pyrroles201720205.3high000030
tamoxifen citrate
1
citrate saltangiogenesis inhibitor;
anticoronaviral agent		2013201311.0low000010
hc-067047
1
2013201311.0low000010
bi-78d3
4
aryl sulfide201320206.8medium000040
gsk 3787
1
2013201311.0low000010
kartogenin
3
201720205.3low000030
methyl-thiohydantoin-tryptophan
1
organonitrogen compound;
organooxygen compound		2013201311.0low000010
2-[2-chloro-6-ethoxy-4-[(3-methyl-5-oxo-1-phenyl-4-pyrazolylidene)methyl]phenoxy]acetic acid methyl ester
1
monocarboxylic acid2013201311.0medium000010
4-(5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1h-pyrazol-1-yl)benzenesulfonamide
1
sulfonamide2013201311.0low000010
lch-7749944
1
201920195.0medium000010
LSM-1318
1
oxa-steroid2013201311.0low000010
toremifene
1
aromatic ether;
organochlorine compound;
tertiary amine		antineoplastic agent;
bone density conservation agent;
estrogen antagonist;
estrogen receptor modulator		201920195.0low000010
rwj 67657
1
2013201311.0low000010
6-methyl-2-(phenylethynyl)pyridine
1
acetylenic compound;
methylpyridines		anxiolytic drug;
metabotropic glutamate receptor antagonist		2013201311.0low000010
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		2013201311.0low000010
tandutinib
3
aromatic ether;
N-arylpiperazine;
N-carbamoylpiperazine;
phenylureas;
piperidines;
quinazolines;
tertiary amino compound		antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor		201320198.7low000030
vx-745
4
aryl sulfide;
dichlorobenzene;
difluorobenzene;
pyrimidopyridazine		anti-inflammatory drug;
apoptosis inducer;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor		201320206.8low000040
corlanor
1
hydrochloridecardiotonic drug2013201311.0medium000010
dasatinib
4
1,3-thiazoles;
aminopyrimidine;
monocarboxylic acid amide;
N-(2-hydroxyethyl)piperazine;
N-arylpiperazine;
organochlorine compound;
secondary amino compound;
tertiary amino compound		anticoronaviral agent;
antineoplastic agent;
tyrosine kinase inhibitor		201320206.8low000040
zd 6474
5
aromatic ether;
organobromine compound;
organofluorine compound;
piperidines;
quinazolines;
secondary amine		antineoplastic agent;
tyrosine kinase inhibitor		201320206.4low000050
N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
2
indoles201920204.5high000020
compound 968
1
benzophenanthridineEC 3.5.1.2 (glutaminase) inhibitor2013201311.0low000010
nih-12848
3
201720205.3high000030
2,4-dioxo-3-pentyl-N-[3-(1-piperidinyl)propyl]-1H-quinazoline-7-carboxamide
3
quinazolines201720205.3high000030
[1-(3-methylphenyl)-5-benzimidazolyl]-(1-piperidinyl)methanone
3
benzimidazoles201720205.3high000030
2-[[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)thio]methyl]benzonitrile
3
imidazopyridine201720205.3high000030
3-[(3-fluorophenyl)methyl]-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
3
aromatic ketone201720205.3high000030
sb-224289
1
1,2,4-oxadiazole;
azaspiro compound;
benzamides;
organic heterotetracyclic compound		serotonergic antagonist2013201311.0low000010
4-[[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-8-purinyl]methyl]-1-piperazinecarboxylic acid ethyl ester
3
oxopurine201720205.3high000030
gw 7647
1
aryl sulfide;
monocarboxylic acid;
ureas		PPARalpha agonist2013201311.0low000010
N,N-dimethylcarbamodithioic acid (1-acetamido-2,2,2-trichloroethyl) ester
3
organonitrogen compound;
organosulfur compound		201720205.3high000030
6-bromo-2-(4-methylphenyl)-N-[(1-methyl-4-pyrazolyl)methyl]-4-quinolinecarboxamide
3
quinolines201720205.3high000030
l 663536
1
aryl sulfide;
indoles;
monocarboxylic acid;
monochlorobenzenes		antineoplastic agent;
EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor;
leukotriene antagonist		2013201311.0low000010
LSM-1924
3
organic heterotricyclic compound;
organooxygen compound		201720205.3high000030
1-[6-(4-chlorophenyl)-5-imidazo[2,1-b]thiazolyl]-N-[(3,4-dichlorophenyl)methoxy]methanimine
1
imidazoles2013201311.0medium000010
ro 106-9920
1
sulfoxide2008200816.0medium000100
N4-ethyl-N6,1,2-trimethyl-N4-phenylpyrimidin-1-ium-4,6-diamine
1
aromatic amine;
tertiary amino compound		2013201311.0medium000010
ferrostatin-1
3
ethyl ester;
primary arylamine;
substituted aniline		antifungal agent;
antioxidant;
ferroptosis inhibitor;
neuroprotective agent;
radiation protective agent;
radical scavenger		201720205.3low000030
2-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-oxo-5-isoquinolinyl]oxy]propanoic acid ethyl ester
1
isoquinolines2013201311.0low000010
sch 79797
1
quinazolines2013201311.0low000010
6-(2-methyl-1-piperidinyl)-5-nitro-4-pyrimidinamine
3
C-nitro compound201720205.3high000030
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) inhibitor2013201311.0low000010
rabeprazole(1-)
2
organic nitrogen anion201920204.5high000020
1-(4-Fluorophenyl)-3-(3-(4-fluorophenyl)-3-hydroxypropyl)-4-(4-hydroxyphenyl)azetidin-2-one
1
monobactam2013201311.0medium000010
imd 0354
2
benzamides2013201410.5low000020
ex 527
1
carbazoles;
monocarboxylic acid amide;
organochlorine compound		2013201311.0low000010
ncgc00099374
3
201720205.3high000030
2-nitro-4-[(6-nitro-4-quinolinyl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide
3
benzamides201720205.3high000030
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		2013201311.0low000010
luteolin
3
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		201720205.3low000030
cyclosporine
1
201920195.0low000010
kaempferol
3
7-hydroxyflavonol;
flavonols;
tetrahydroxyflavone		antibacterial agent;
geroprotector;
human blood serum metabolite;
human urinary metabolite;
human xenobiotic metabolite;
plant metabolite		201720205.3low000030
genistein
4
7-hydroxyisoflavonesantineoplastic agent;
EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor;
geroprotector;
human urinary metabolite;
phytoestrogen;
plant metabolite;
tyrosine kinase inhibitor		201320206.8low000040
mycophenolate mofetil
3
carboxylic ester;
ether;
gamma-lactone;
phenols;
tertiary amino compound		anticoronaviral agent;
EC 1.1.1.205 (IMP dehydrogenase) inhibitor;
immunosuppressive agent;
prodrug		201720205.3medium000030
bruceantin
3
triterpenoid201720205.3low000030
chrysin
3
7-hydroxyflavonol;
dihydroxyflavone		anti-inflammatory agent;
antineoplastic agent;
antioxidant;
EC 2.7.11.18 (myosin-light-chain kinase) inhibitor;
hepatoprotective agent;
plant metabolite		201720205.3low000030
daidzein
3
7-hydroxyisoflavonesantineoplastic agent;
EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor;
EC 3.2.1.20 (alpha-glucosidase) inhibitor;
phytoestrogen;
plant metabolite		201720205.3low000030
neticonazole
3
aromatic ether;
benzenes;
conazole antifungal drug;
enamine;
imidazole antifungal drug;
imidazoles;
methyl sulfide		antifungal drug;
EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor		201720205.3medium000030
N-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoylethanolamine
3
endocannabinoid;
N-acylethanolamine 22:6		201720205.3low000030
n-oleoylethanolamine
3
endocannabinoid;
N-(long-chain-acyl)ethanolamine;
N-acylethanolamine 18:1		EC 3.5.1.23 (ceramidase) inhibitor;
geroprotector;
PPARalpha agonist		201720205.3low000030
alpha-zearalenol
3
macrolide201720205.3high000030
fenretinide
1
monocarboxylic acid amide;
retinoid		antineoplastic agent;
antioxidant		2013201311.0low000010
su 9516
3
201720205.3low000030
N-(4-bromo-3-methylphenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
3
triazolopyrimidines201720205.3high000030
ter 199
1
2013201311.0low000010
arachidonylcyclopropylamide
1
2013201311.0low000010
sb 277011
3
201720205.3low000030
ly 320135
1
benzofurans2013201311.0low000010
pd 166285
1
2013201311.0low000010
sb 223412
3
201720205.3low000030
sr 59230a
3
tetralins201720205.3high000030
3-[6-[4-(trifluoromethoxy)anilino]-4-pyrimidinyl]benzamide
3
pyrimidines201720205.3medium000030
kn 62
4
piperazines201320206.8low000040
su 6656
1
2013201311.0low000010
MeJA
3
Jasmonate derivatives201720205.3high000030
1h-pyrrole-2,5-dione, 3-(1-methyl-1h-indol-3-yl)-4-(1-methyl-6-nitro-1h-indol-3-yl)-
3
201720205.3high000030
pd 161570
3
201720205.3medium000030
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		2013201311.0low000010
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		201320179.0low000020
m475271
1
201920195.0medium000010
palbociclib
4
aminopyridine;
aromatic ketone;
cyclopentanes;
piperidines;
pyridopyrimidine;
secondary amino compound;
tertiary amino compound		antineoplastic agent;
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor		201320206.8low000040
jnj-7706621
4
sulfonamide201320206.8medium000040
bay 11-7082
1
nitrile;
sulfone		apoptosis inducer;
EC 2.7.11.10 (IkappaB kinase) inhibitor;
EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor;
non-steroidal anti-inflammatory drug;
platelet aggregation inhibitor		2008200816.0low000100
virginiamycin factor s1
3
cyclodepsipeptide;
macrolide antibiotic		antibacterial drug;
bacterial metabolite		201720205.3high000030
cisplatin
1
diamminedichloroplatinumantineoplastic agent;
apoptosis inducer;
cross-linking reagent;
ferroptosis inducer;
genotoxin;
mutagen;
nephrotoxin;
photosensitizing agent		2013201311.0low000010
vx680
1
N-arylpiperazine2013201311.0low000010
fenoterol
2
hydrobromidebeta-adrenergic agonist;
bronchodilator agent;
sympathomimetic agent		201920204.5low000020
xib 4035
3
201720205.3high000030
gw-5074
1
201920195.0low000010
d 4476
1
imidazoles2013201311.0low000010
cyc 116
1
2013201311.0low000010
bay 19-8004
1
2013201311.0low000010
axitinib
1
aryl sulfide;
benzamides;
indazoles;
pyridines		antineoplastic agent;
tyrosine kinase inhibitor;
vascular endothelial growth factor receptor antagonist		2013201311.0low000010
pai 039
1
indole-3-acetic acids2013201311.0low000010
belotecan
3
pyranoindolizinoquinoline201720205.3low000030
norgestimate
3
ketoxime;
steroid ester;
terminal acetylenic compound		contraceptive drug;
progestin;
synthetic oral contraceptive		201720205.3high000030
b 43
3
aromatic amine;
aromatic ether;
cyclopentanes;
primary amino compound;
pyrrolopyrimidine		EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor;
geroprotector		201720205.3medium000030
gw2974
1
pyridopyrimidine2013201311.0low000010
4-(2' methoxyphenyl)-1-(2'-(n-(2''-pyridinyl)-4-fluorobenzamido)ethyl)piperazine
3
201720205.3medium000030
methiazole
3
benzimidazoles;
carbamate ester		201720205.3high000030
sb 218795
3
quinolines201720205.3medium000030
bvt.948
3
201720205.3high000030
ispinesib
1
benzamides2013201311.0low000010
fk 866
1
benzamides;
N-acylpiperidine		201920195.0low000010
a 38503
3
201720205.3medium000030
artesunate
1
artemisinin derivative;
cyclic acetal;
dicarboxylic acid monoester;
hemisuccinate;
semisynthetic derivative;
sesquiterpenoid		antimalarial;
antineoplastic agent;
ferroptosis inducer		201920195.0low000010
temsirolimus
1
macrolide lactam2013201311.0low000010
pd 184352
1
aminobenzoic acid2013201311.0low000010
bibx 1382bs
1
substituted aniline2013201311.0low000010
hdac-42
1
amidobenzoic acid2013201311.0low000010
parthenolide
2
sesquiterpene lactonedrug allergen;
inhibitor;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug;
peripheral nervous system drug		201720196.0medium000020
krn 633
3
201720205.3low000030
[4-[[4-(1-benzothiophen-2-yl)-2-pyrimidinyl]amino]phenyl]-[4-(1-pyrrolidinyl)-1-piperidinyl]methanone
1
benzamides;
N-acylpiperidine		2013201311.0low000010
5-amino-4-oxo-3-phenyl-1-thieno[3,4-d]pyridazinecarboxylic acid
3
organonitrogen heterocyclic compound;
organosulfur heterocyclic compound		201720205.3high000030
iniparib
1
carbonyl compound;
organohalogen compound		2013201311.0low000010
mk 0752
1
2013201311.0low000010
gw 501516
4
1,3-thiazoles;
aromatic ether;
aryl sulfide;
monocarboxylic acid;
organofluorine compound		carcinogenic agent;
PPARbeta/delta agonist		201320206.8low000040
av 412
1
2013201311.0low000010
ag-041r
1
2013201311.0low000010
telatinib
1
2013201311.0low000010
dolastatin 10
3
1,3-thiazoles;
tetrapeptide		animal metabolite;
antineoplastic agent;
apoptosis inducer;
marine metabolite;
microtubule-destabilising agent		201720205.3low000030
cp 547632
1
2013201311.0low000010
bms345541
1
quinoxaline derivative2010201014.0low000100
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		2013201311.0low000010
andarine
1
acetamides;
anilide		2013201311.0low000010
gw843682x
1
(trifluoromethyl)benzenes2013201311.0low000010
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		2013201311.0low000010
midostaurin
5
benzamides;
gamma-lactam;
indolocarbazole;
organic heterooctacyclic compound		antineoplastic agent;
EC 2.7.11.13 (protein kinase C) inhibitor		201320206.4low000050
ag 14361
1
benzimidazoles2013201311.0low000010
sb 265610
1
2013201311.0low000010
valnemulin
2
201920204.5medium000020
nu 7026
3
organic heterotricyclic compound;
organooxygen compound		201720205.3low000030
fr 148083
1
aromatic ether;
macrolide;
phenols;
secondary alcohol;
secondary alpha-hydroxy ketone		antibacterial agent;
antineoplastic agent;
metabolite;
NF-kappaB inhibitor		2013201311.0low000010
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		2013201311.0low000010
osi 930
4
aromatic amide201320206.8medium000040
ki 20227
1
2013201311.0low000010
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		2013201311.0low000010
ticagrelor
3
aryl sulfide;
hydroxyether;
organofluorine compound;
secondary amino compound;
triazolopyrimidines		P2Y12 receptor antagonist;
platelet aggregation inhibitor		201720205.3low000030
ssr 69071
1
pyridopyrimidine2013201311.0low000010
l 692585
3
peptide201720205.3high000030
cp 724714
1
2-methoxy-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-quinazolinyl]prop-2-enyl]acetamideantineoplastic agent;
apoptosis inducer;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
hepatotoxic agent		201920195.0low000010
pi103
4
aromatic amine;
morpholines;
organic heterotricyclic compound;
phenols;
tertiary amino compound		antineoplastic agent;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor;
mTOR inhibitor		201320206.8low000040
sb 210313
1
2013201311.0medium000010
gw 4064
1
stilbenoid2013201311.0low000010
nnc 26-9100
3
aminopyridine201720205.3medium000030
2-(3-chlorobenzyloxy)-6-(piperazin-1-yl)pyrazine
3
201720205.3high000030
2-((aminocarbonyl)amino)-5-(4-fluorophenyl)-3-thiophenecarboxamide
1
aromatic amide;
thiophenes		2009200915.0low000100
sa 4503
1
2013201311.0low000010
ic 87114
1
6-aminopurines;
biaryl;
quinazolines		EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor2013201311.0low000010
zibotentan
1
phenylpyridine2013201311.0low000010
sp 100030
1
2014201410.0low000010
tivozanib
4
aromatic ether201320206.8low000040
zm 447439
1
aromatic ether;
benzamides;
morpholines;
polyether;
quinazolines;
secondary amino compound;
tertiary amino compound		antineoplastic agent;
apoptosis inducer;
Aurora kinase inhibitor		201920195.0low000010
hki 272
2
nitrile;
quinolines		antineoplastic agent;
tyrosine kinase inhibitor		201320198.0low000020
tofacitinib
1
N-acylpiperidine;
nitrile;
pyrrolopyrimidine;
tertiary amino compound		antirheumatic drug;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor		2013201311.0low000010
bibr 1532
1
2013201311.0low000010
n-(6-chloro-7-methoxy-9h-beta-carbolin-8-yl)-2-methylnicotinamide
5
201020208.2high000140
rucaparib
1
azepinoindole;
caprolactams;
organofluorine compound;
secondary amino compound		antineoplastic agent;
EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor		2013201311.0low000010
cediranib
1
aromatic ether2013201311.0low000010
tae226
3
morpholines201720205.3low000030
gw0742
4
monocarboxylic acid201320206.8low000040
ps1145
2
beta-carbolines2010201312.5low000110
bay 41-8543
1
pyrazolopyridine2013201311.0low000010
u 18666a
3
hydrochlorideantiviral agent;
EC 1.3.1.72 (Delta(24)-sterol reductase) inhibitor;
Hedgehog signaling pathway inhibitor;
nicotinic antagonist;
sterol biosynthesis inhibitor		201720205.3low000030
chir 99021
1
aminopyridine;
aminopyrimidine;
cyanopyridine;
diamine;
dichlorobenzene;
imidazoles;
secondary amino compound		EC 2.7.11.26 (tau-protein kinase) inhibitor2013201311.0low000010
sb 525334
4
quinoxaline derivative201320206.8low000040
sr 11302
1
alpha,beta-unsaturated monocarboxylic acid;
retinoid;
toluenes		antineoplastic agent;
AP-1 antagonist		2014201410.0low000010
way-362450
1
indoles2013201311.0low000010
masitinib
1
1,3-thiazoles;
benzamides;
N-alkylpiperazine;
pyridines		antineoplastic agent;
antirheumatic drug;
tyrosine kinase inhibitor		2013201311.0low000010
bx795
4
ureas201320206.8low000040
pazopanib
1
aminopyrimidine;
indazoles;
sulfonamide		angiogenesis modulating agent;
antineoplastic agent;
tyrosine kinase inhibitor;
vascular endothelial growth factor receptor antagonist		2013201311.0low000010
sepantronium
1
organic cation2013201311.0low000010
azd 6244
4
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		201320206.8low000040
1-(2-(1-adamantyl)ethyl)-1-pentyl-3-(3-(4-pyridyl)propyl)urea
4
201320206.8high000040
bibw 2992
1
aromatic ether;
enamide;
furans;
monochlorobenzenes;
organofluorine compound;
quinazolines;
secondary carboxamide;
tertiary amino compound		antineoplastic agent;
tyrosine kinase inhibitor		201920195.0low000010
bay 61-3606
3
pyrimidines201720205.3medium000030
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) inhibitor2013201311.0medium000010
ar c155858
1
2013201311.0low000010
aee 788
1
6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amineangiogenesis inhibitor;
antineoplastic agent;
apoptosis inducer;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
epidermal growth factor receptor antagonist;
trypanocidal drug		2013201311.0low000010
saracatinib
2
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		201320198.0low000020
sd-208
4
201320206.8low000040
vx 702
1
phenylpyridine2013201311.0low000010
crenolanib
4
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		201720205.2low000040
cj 033466
3
201720205.3high000030
cc 401
3
pyrazoles;
ring assembly		201720205.3medium000030
volasertib
1
2013201311.0low000010
PB28
4
aromatic ether;
piperazines;
tetralins		anticoronaviral agent;
antineoplastic agent;
apoptosis inducer;
sigma-2 receptor agonist		201320206.8medium000040
arterolane
3
201720205.3low000030
azd 7762
1
aromatic amide;
thiophenes		2013201311.0low000010
cariprazine
3
201720205.3low000030
krp-203
4
201320206.8high000040
mk 0354
1
2013201311.0low000010
regorafenib
4
(trifluoromethyl)benzenes;
aromatic ether;
monochlorobenzenes;
monofluorobenzenes;
phenylureas;
pyridinecarboxamide		antineoplastic agent;
hepatotoxic agent;
tyrosine kinase inhibitor		201320206.8low000040
at 7867
3
monochlorobenzenes;
piperidines;
pyrazoles		antineoplastic agent;
EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor		201720205.3high000030
acetic acid 2-[4-methyl-8-(4-morpholinylsulfonyl)-1,3-dioxo-2-pyrrolo[3,4-c]quinolinyl]ethyl ester
4
pyrroloquinoline201320206.8high000040
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		2013201311.0low000010
ptc 124
3
oxadiazole;
ring assembly		201720205.3low000030
degrasyn
2
201920204.5low000020
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		2013201311.0low000010
icg 001
1
peptide2013201311.0low000010
mp470
1
N-arylpiperazine2013201311.0low000010
nu 7441
1
dibenzothiophenes2013201311.0low000010
at 7519
1
dichlorobenzene;
piperidines;
pyrazoles;
secondary carboxamide		antineoplastic agent;
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor		2013201311.0low000010
bi 2536
4
201320206.8low000040
danusertib
1
piperazines2013201311.0low000010
N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzamide
1
benzamides2013201311.0low000010
N-[5-[[5-[(4-acetyl-1-piperazinyl)-oxomethyl]-4-methoxy-2-methylphenyl]thio]-2-thiazolyl]-4-[(3,3-dimethylbutan-2-ylamino)methyl]benzamide
1
benzamides2013201311.0low000010
abt 869
1
aromatic amine;
indazoles;
phenylureas		angiogenesis inhibitor;
antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor		2013201311.0low000010
azd 8931
1
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		201920195.0low000010
azd 1152
3
anilide;
monoalkyl phosphate;
monofluorobenzenes;
pyrazoles;
quinazolines;
secondary amino compound;
secondary carboxamide;
tertiary amino compound		antineoplastic agent;
Aurora kinase inhibitor;
prodrug		201720205.3medium000030
pf 00299804
1
enamide;
monochlorobenzenes;
monofluorobenzenes;
piperidines;
quinazolines;
secondary amino compound;
secondary carboxamide;
tertiary amino compound		antineoplastic agent;
epidermal growth factor receptor antagonist		201920195.0low000010
dorsomorphin
1
aromatic ether;
piperidines;
pyrazolopyrimidine;
pyridines		bone morphogenetic protein receptor antagonist;
EC 2.7.11.31 {[hydroxymethylglutaryl-CoA reductase (NADPH)] kinase} inhibitor		2013201311.0low000010
ac 261066
1
2013201311.0low000010
carfilzomib
4
epoxide;
morpholines;
tetrapeptide		antineoplastic agent;
proteasome inhibitor		201320206.8low000040
gw9508
1
aromatic amine2013201311.0low000010
jnj 26854165
1
2013201311.0low000010
pf 573228
1
quinolines2013201311.0low000010
gw 2580
1
2013201311.0low000010
idelalisib
4
aromatic amine;
organofluorine compound;
purines;
quinazolines;
secondary amino compound		antineoplastic agent;
apoptosis inducer;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor		201320206.8low000040
crizotinib
1
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amineantineoplastic agent;
biomarker;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor		2013201311.0low000010
5-(5,6-dimethoxy-1-benzimidazolyl)-3-[(2-methylsulfonylphenyl)methoxy]-2-thiophenecarbonitrile
1
benzimidazoles2013201311.0low000010
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		2013201311.0low000010
osi 906
1
cyclobutanes;
quinolines		2013201311.0low000010
ly2109761
1
2013201311.0low000010
chir-265
1
aromatic ether2013201311.0low000010
motesanib
4
pyridinecarboxamide201320206.8medium000040
az-628
1
benzamides2013201311.0low000010
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		2013201311.0low000010
pf-562,271
4
indoles201320206.8medium000040
gliocladin c
3
201720205.3high000030
sb 706504
3
201720205.3high000030
jnj-26483327
1
201920195.0medium000010
veliparib
1
benzimidazolesEC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor2013201311.0low000010
ku-0060648
4
dibenzothiophenes201320206.8high000040
dactolisib
1
imidazoquinoline;
nitrile;
quinolines;
ring assembly;
ureas		antineoplastic agent;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor;
mTOR inhibitor		2013201311.0low000010
bgt226
3
aromatic ether;
imidazoquinoline;
N-arylpiperazine;
organofluorine compound;
pyridines		antineoplastic agent;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor;
mTOR inhibitor		201720205.3medium000030
palomid 529
1
2013201311.0low000010
n-desmethyldanofloxacin
3
201720205.3high000030
rabeprazole sodium
1
organic sodium salt201720177.0low000010
tosedostat
1
carboxylic ester;
hydroxamic acid;
secondary carboxamide		2013201311.0low000010
mdv 3100
1
(trifluoromethyl)benzenes;
benzamides;
imidazolidinone;
monofluorobenzenes;
nitrile;
thiocarbonyl compound		androgen antagonist;
antineoplastic agent		2013201311.0low000010
ku 60019
1
2013201311.0low000010
gsk 461364
1
(trifluoromethyl)benzenes2013201311.0low000010
n-(3,4-difluoro-2-(2-fluoro-4-iodophenylamino)-6-methoxyphenyl)-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide
1
2013201311.0low000010
azd 1152-hqpa
3
anilide;
monofluorobenzenes;
primary alcohol;
pyrazoles;
quinazolines;
secondary amino compound;
secondary carboxamide;
tertiary amino compound		antineoplastic agent;
Aurora kinase inhibitor		201920204.7low000030
CDN1163
3
aromatic ether;
quinolines;
secondary carboxamide		SERCA activator201720205.3medium000030
nvp-tae684
2
piperidines201320198.0low000020
4-methyl-3-(2-(2-morpholinoethylamino)quinazolin-6-yl)-n-(3-(trifluoromethyl)phenyl)benzamide
1
2013201311.0medium000010
gsk 269962a
4
201320206.8high000040
a-83-01
1
2013201311.0low000010
3-[(1-methyl-3-indolyl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one
1
indoles2013201311.0medium000010
vx-770
1
aromatic amide;
monocarboxylic acid amide;
phenols;
quinolone		CFTR potentiator;
orphan drug		2013201311.0low000010
buparlisib
1
aminopyridine;
aminopyrimidine;
morpholines;
organofluorine compound		antineoplastic agent;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor		2013201311.0low000010
azd 1480
1
2013201311.0low000010
pha 848125
3
201720205.3medium000030
fedratinib
1
sulfonamide2013201311.0low000010
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		2013201311.0low000010
cnf 2024
1
2-aminopurines;
aromatic ether;
organochlorine compound;
pyridines		antineoplastic agent;
Hsp90 inhibitor		2013201311.0low000010
ku 0063794
1
benzyl alcohols;
monomethoxybenzene;
morpholines;
pyridopyrimidine;
tertiary amino compound		antineoplastic agent;
mTOR inhibitor		2013201311.0low000010
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		2013201311.0low000010
nvp-bhg712
3
benzamides201720205.3medium000030
nutlin-3b
1
Nutlin;
piperazinone		anticoronaviral agent2013201311.0low000010
pf 04217903
4
quinolines201320206.8medium000040
gdc 0941
1
indazoles;
morpholines;
piperazines;
sulfonamide;
thienopyrimidine		EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor2013201311.0low000010
sm 164
1
benzenes;
organic heterobicyclic compound;
secondary carboxamide;
triazoles		antineoplastic agent;
apoptosis inducer;
radiosensitizing agent		2013201311.0low000010
5-[[4-(4-acetylphenyl)-1-piperazinyl]sulfonyl]-1,3-dihydroindol-2-one
3
aromatic ketone201720205.3high000030
icotinib
1
201920195.0low000010
ph 797804
4
aromatic ether;
benzamides;
organobromine compound;
organofluorine compound;
pyridone		anti-inflammatory agent;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor		201320206.8medium000040
pha 408
1
2013201311.0low000010
gsk 1016790a
1
1-benzothiophenes;
aromatic primary alcohol;
dichlorobenzene;
N-acylpiperazine;
sulfonamide;
tertiary carboxamide		TRPV4 agonist2013201311.0low000010
olaparib
1
cyclopropanes;
monofluorobenzenes;
N-acylpiperazine;
phthalazines		antineoplastic agent;
apoptosis inducer;
EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor		2013201311.0low000010
srt1720
4
201320206.8low000040
plx 4720
1
aromatic ketone;
difluorobenzene;
organochlorine compound;
pyrrolopyridine;
sulfonamide		antineoplastic agent;
B-Raf inhibitor		2013201311.0low000010
cx 4945
1
2013201311.0low000010
cudc 101
1
2013201311.0low000010
purfalcamine
3
201720205.3high000030
mln 8237
1
benzazepine2013201311.0low000010
lde225
1
aminopyridine;
aromatic ether;
benzamides;
biphenyls;
morpholines;
organofluorine compound;
tertiary amino compound		antineoplastic agent;
Hedgehog signaling pathway inhibitor;
SMO receptor antagonist		2013201311.0low000010
gdc 0449
1
benzamides;
monochlorobenzenes;
pyridines;
sulfone		antineoplastic agent;
Hedgehog signaling pathway inhibitor;
SMO receptor antagonist;
teratogenic agent		2013201311.0low000010
sgx 523
1
aryl sulfide;
biaryl;
pyrazoles;
quinolines;
triazolopyridazine		c-Met tyrosine kinase inhibitor;
nephrotoxic agent		2013201311.0low000010
bms 754807
3
pyrazoles;
pyridines;
pyrrolidines;
pyrrolotriazine		antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor		201720205.3low000030
bms 777607
1
aromatic amide2013201311.0low000010
sgi 1776
2
imidazoles201320198.0low000020
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		2013201311.0low000010
ponatinib
4
(trifluoromethyl)benzenes;
acetylenic compound;
benzamides;
imidazopyridazine;
N-methylpiperazine		antineoplastic agent;
tyrosine kinase inhibitor		201320206.8low000040
amg 900
1
2013201311.0low000010
mk-1775
1
piperazines2013201311.0low000010
bag956
1
2013201311.0low000010
quizartinib
5
benzoimidazothiazole;
isoxazoles;
morpholines;
phenylureas		antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
necroptosis inhibitor		201320207.4low000050
PP121
3
aromatic amine;
cyclopentanes;
pyrazolopyrimidine;
pyrrolopyridine		antineoplastic agent;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor;
tyrosine kinase inhibitor		201720205.3medium000030
N-[4-[3-[[[7-(hydroxyamino)-7-oxoheptyl]amino]-oxomethyl]-5-isoxazolyl]phenyl]carbamic acid tert-butyl ester
1
carbamate ester2013201311.0low000010
tak 733
1
2013201311.0low000010
mk 2206
1
organic heterotricyclic compoundEC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor2013201311.0low000010
navitoclax
4
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		201320206.8low000040
sns 314
1
ureas2013201311.0low000010
jzl 184
1
benzodioxoles2013201311.0low000010
gsk 650394
3
phenylpyridine201720205.3medium000030
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		2013201311.0low000010
dcc-2036
4
organofluorine compound;
phenylureas;
pyrazoles;
pyridinecarboxamide;
quinolines		tyrosine kinase inhibitor201320206.8medium000040
cabozantinib
4
aromatic ether;
dicarboxylic acid diamide;
organofluorine compound;
quinolines		antineoplastic agent;
tyrosine kinase inhibitor		201320206.8low000040
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
benzamides2013201311.0low000010
incb-018424
1
nitrile;
pyrazoles;
pyrrolopyrimidine		antineoplastic agent;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor		2013201311.0low000010
bix 01294
1
piperidines2013201311.0low000010
pf 3845
1
piperidines2013201311.0low000010
TAK-580
3
1,3-thiazolecarboxamide;
aminopyrimidine;
chloropyridine;
organofluorine compound;
pyrimidinecarboxamide;
secondary carboxamide		antineoplastic agent;
apoptosis inducer;
B-Raf inhibitor		201720205.3medium000030
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		2013201311.0low000010
8-(4-aminophenyl)-2-(4-morpholinyl)-1-benzopyran-4-one
3
chromones201720205.3high000030
ixazomib
1
benzamides;
boronic acids;
dichlorobenzene;
glycine derivative		antineoplastic agent;
apoptosis inducer;
drug metabolite;
orphan drug;
proteasome inhibitor		2013201311.0low000010
ldn 193189
1
pyrimidines2013201311.0low000010
pf 3758309
3
organic heterobicyclic compound;
organonitrogen heterocyclic compound;
organosulfur heterocyclic compound		201720205.3low000030
(5-(2,4-bis((3s)-3-methylmorpholin-4-yl)pyrido(2,3-d)pyrimidin-7-yl)-2-methoxyphenyl)methanol
2
benzyl alcohols;
morpholines;
pyridopyrimidine;
tertiary amino compound		antineoplastic agent;
apoptosis inducer;
mTOR inhibitor		201920204.5low000020
plx4032
1
aromatic ketone;
difluorobenzene;
monochlorobenzenes;
pyrrolopyridine;
sulfonamide		antineoplastic agent;
B-Raf inhibitor		2013201311.0low000010
(2S)-2-[[2-(2,3-dihydro-1H-inden-5-yloxy)-9-[(4-phenylphenyl)methyl]-6-purinyl]amino]-3-phenyl-1-propanol
1
biphenyls2013201311.0low000010
gsk 1363089
1
aromatic ether2013201311.0low000010
arry-334543
1
201920195.0low000010
kin-193
1
pyridopyrimidine2013201311.0low000010
5-(2-benzofuranyl)-4-[(1-methyl-5-tetrazolyl)thio]thieno[2,3-d]pyrimidine
3
aryl sulfide;
thienopyrimidine		201720205.3high000030
5-(3-methylsulfonylphenyl)-4-[(1-methyl-5-tetrazolyl)thio]thieno[2,3-d]pyrimidine
3
aryl sulfide;
thienopyrimidine		201720205.3high000030
5-bromo-4-[(1-methyl-5-tetrazolyl)thio]thieno[2,3-d]pyrimidine
3
aryl sulfide;
thienopyrimidine		201720205.3high000030
bay 869766
1
2013201311.0low000010
baricitinib
3
azetidines;
nitrile;
pyrazoles;
pyrrolopyrimidine;
sulfonamide		anti-inflammatory agent;
antirheumatic drug;
antiviral agent;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor;
immunosuppressive agent		201720205.3low000030
4-[6-[4-(methoxycarbonylamino)phenyl]-4-(4-morpholinyl)-1-pyrazolo[3,4-d]pyrimidinyl]-1-piperidinecarboxylic acid methyl ester
1
carbamate ester2013201311.0low000010
6-(1,3-benzodioxol-5-yl)-N-methyl-N-(thiophen-2-ylmethyl)-4-quinazolinamine
3
quinazolines201720205.3high000030
6-[(3-aminophenyl)methyl]-4-methyl-2-methylsulfinyl-5-thieno[3,4]pyrrolo[1,3-d]pyridazinone
4
organic heterobicyclic compound;
organonitrogen heterocyclic compound;
organosulfur heterocyclic compound		201320206.8medium000040
N-[(5-bromo-8-hydroxy-7-quinolinyl)-thiophen-2-ylmethyl]acetamide
3
hydroxyquinoline201720205.3high000030
p505-15
3
201720205.3high000030
mrt67307
3
aromatic amine201720205.3medium000030
3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]sulfonyl]aniline
1
benzenes;
sulfonamide		2013201311.0low000010
cp 466722
1
quinazolines2013201311.0low000010
CAY10626
1
ureas2013201311.0medium000010
N-[3-[[5-chloro-2-[4-(4-methyl-1-piperazinyl)anilino]-4-pyrimidinyl]oxy]phenyl]-2-propenamide
3
piperazines201720205.3high000030
thiopental sodium
1
organochlorine compound;
piperazines;
pyrimidines		antineoplastic agent;
tyrosine kinase inhibitor		2013201311.0low000010
ribociclib
3
201720205.3low000030
1-[3-[4-[(1-methyl-5-tetrazolyl)thio]-5-thieno[2,3-d]pyrimidinyl]phenyl]ethanone
3
aromatic ketone;
thienopyrimidine		201720205.3high000030
pha 793887
4
piperidinecarboxamide201320206.8high000040
gsk 2334470
1
indazoles201920195.0low000010
sb 1518
1
201920195.0low000010
nvp-bsk805
1
2013201311.0low000010
ml228 probe
3
1,2,4-triazines;
biphenyls;
pyridines;
secondary amino compound		hypoxia-inducible factor pathway activator201720205.3high000030
xmd 8-92
1
pyrimidobenzodiazepineprotein kinase inhibitor2013201311.0low000010
pf-03882845
3
201720205.3high000030
jq1 compound
4
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		201320206.8low000040
jnj38877605
1
quinolines2013201311.0low000010
N-[3-(1,3-benzothiazol-2-yl)-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl]acetamide
1
benzothiazoles2013201311.0medium000010
pf-04620110
3
201720205.3medium000030
gsk525762a
3
benzodiazepine201720205.3low000030
gilteritinib
1
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		201920195.0low000010
birinapant
1
dipeptide201920195.0low000010
torin 1
4
N-acylpiperazine;
N-arylpiperazine;
organofluorine compound;
pyridoquinoline;
quinolines		antineoplastic agent;
mTOR inhibitor		201320206.8high000040
abt-199
3
aromatic ether;
C-nitro compound;
monochlorobenzenes;
N-alkylpiperazine;
N-arylpiperazine;
N-sulfonylcarboxamide;
oxanes;
pyrrolopyridine		antineoplastic agent;
apoptosis inducer;
B-cell lymphoma 2 inhibitor		201720205.3low000030
ly2940680
1
2013201311.0low000010
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea
4
ureas201320206.8high000040
N-(4-methyl-2-pyridinyl)-4-[3-(trifluoromethyl)anilino]-1-piperidinecarbothioamide
3
(trifluoromethyl)benzenes201720205.3high000030
ro 4929097
1
dibenzoazepine;
dicarboxylic acid diamide;
lactam;
organofluorine compound		EC 3.4.23.46 (memapsin 2) inhibitor2013201311.0medium000010
ncgc00242364
3
quinazolines201720205.3high000030
gsk4112
1
2013201311.0low000010
torin 2
1
aminopyridine;
organofluorine compound;
primary amino compound;
pyridoquinoline		antineoplastic agent;
mTOR inhibitor		2013201311.0low000010
pf-4708671
1
2013201311.0low000010
gsk1210151a
3
imidazoquinoline201720205.3low000030
hs-173
3
201720205.3high000030
sr1664
3
indolecarboxamide201720205.3high000030
4-(3-chloro-5-(trifluoromethyl)pyridin-2-yl)-n-(4-methoxypyridin-2-yl)piperazine-1-carbothioamide
3
201720205.3high000030
N-[4-(1-benzoyl-4-piperidinyl)butyl]-3-(3-pyridinyl)-2-propenamide
3
benzamides;
N-acylpiperidine		201320207.3high000030
N-[4-[3-chloro-4-(2-pyridinylmethoxy)anilino]-3-cyano-7-ethoxy-6-quinolinyl]-4-(dimethylamino)-2-butenamide
2
aminoquinoline201720205.5high000020
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		2013201311.0medium000010
belinostat
1
olefinic compound2013201311.0medium000010
cudc-907
3
201720205.3low000030
methacycline
1
201920195.0low000010
ethyl 1-benzyl-3-hydroxy-2(5h)-oxopyrrole-4-carboxylate
1
carboxylic acid;
pyrroline		2013201311.0low000010
methacycline monohydrochloride
2
201720205.5low000020
2-[[[4-hydroxy-2-oxo-1-(phenylmethyl)-3-quinolinyl]-oxomethyl]amino]acetic acid
3
quinolines201720205.3high000030
a 769662
1
biphenyls2013201311.0low000010
agi-5198
3
201720205.3low000030
cep-32496
3
201720205.3medium000030
epz004777
3
N-glycosyl compound201720205.3low000030
3-[[2-(2-pyridinyl)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-pyrimidinyl]amino]propanoic acid
3
organonitrogen heterocyclic compound201720205.3medium000030
LimKi 3
1
1,3-thiazoles;
dichlorobenzene;
organofluorine compound;
pyrazoles;
secondary carboxamide		LIM kinase inhibitor2013201311.0low000010
1-[4-amino-7-[3-(2-methoxyethylamino)propyl]-5-(4-methylphenyl)-6-pyrrolo[2,3-d]pyrimidinyl]-2-fluoroethanone
1
pyrroles2013201311.0medium000010
entecavir
3
benzamides;
N-acylpiperidine		201720205.3medium000030
2-[5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxy-2-pyrrolylidene]indole
1
dipyrrins2013201311.0medium000010
N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-2-propenamide
1
tryptamines2013201311.0medium000010
3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(phenylmethylene)piperazine-2,5-dione
1
pyrazines2013201311.0medium000010
gsk837149a
1
2013201311.0low000010
N-[4-(3-chloro-4-fluoroanilino)-7-[[(3S)-3-oxolanyl]oxy]-6-quinazolinyl]-4-(dimethylamino)-2-butenamide
1
quinazolines2013201311.0medium000010
N-[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-quinazolinyl]-4-(1-piperidinyl)-2-butenamide
1
quinazolines2013201311.0medium000010
wnt-c59
1
2013201311.0low000010
5-[1-(2-hydroxyethyl)-3-pyridin-4-yl-4-pyrazolyl]-2,3-dihydroinden-1-one oxime
1
indanes2013201311.0medium000010
gkt137831
3
201720205.3low000030
vx-509
3
201720205.3high000030
vx-970
3
sulfonamide201720205.3low000030
gs-9973
3
201720205.3high000030
amg 925
3
201720205.3high000030
gne-618
3
201720205.3high000030
g007-lk
3
201720205.3medium000030
volitinib
3
201720205.3high000030
ML355
3
benzothiazoles;
monomethoxybenzene;
phenols;
secondary amino compound;
substituted aniline;
sulfonamide		EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor;
platelet aggregation inhibitor		201720205.3high000030
acp-196
3
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		201720205.3low000030
gsk343
3
aminopyridine;
indazoles;
N-alkylpiperazine;
N-arylpiperazine;
pyridone;
secondary carboxamide		antineoplastic agent;
apoptosis inducer;
EC 2.1.1.43 (enhancer of zeste homolog 2) inhibitor		201720205.3low000030
agi-6780
3
201720205.3medium000030
khs101
3
201720205.3medium000030
cb-839
3
201720205.3low000030
gsk-j4
3
organonitrogen heterocyclic compound201720205.3low000030
pf-06424439
3
201720205.3high000030
etp-46464
3
201720205.3high000030
onc201
3
201720205.3low000030
kai407
3
201720205.3high000030
6,7-dimethoxy-2-(pyrrolidin-1-yl)-n-(5-(pyrrolidin-1-yl)pentyl)quinazolin-4-amine
3
201720205.3high000030
enasidenib
3
1,3,5-triazines;
aminopyridine;
aromatic amine;
organofluorine compound;
secondary amino compound;
tertiary alcohol		antineoplastic agent;
EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor		201720205.3low000030
oicr-9429
3
201720205.3medium000030
lly-507
3
201720205.3medium000030
at 9283
3
201720205.3medium000030
chir 258
1
2013201311.0low000010
osi 027
1
2013201311.0low000010
hypoxanthine
3
nucleobase analogue;
oxopurine;
purine nucleobase		fundamental metabolite201720205.3low000030
clozapine
3
benzodiazepine;
N-arylpiperazine;
N-methylpiperazine;
organochlorine compound		adrenergic antagonist;
dopaminergic antagonist;
EC 3.4.21.26 (prolyl oligopeptidase) inhibitor;
environmental contaminant;
GABA antagonist;
histamine antagonist;
muscarinic antagonist;
second generation antipsychotic;
serotonergic antagonist;
xenobiotic		201720205.3low000030
ganciclovir
1
2-aminopurines;
oxopurine		antiinfective agent;
antiviral drug		201920195.0low000010
hli 373
1
2013201311.0medium000010
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		2013201311.0low000010
1-hydroxyphenazine
3
phenazines201720205.3low000030
sildenafil citrate
1
citrate saltEC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor;
vasodilator agent		2013201311.0low000010
aprepitant
1
(trifluoromethyl)benzenes;
cyclic acetal;
morpholines;
triazoles		antidepressant;
antiemetic;
neurokinin-1 receptor antagonist;
peripheral nervous system drug;
substance P receptor antagonist		2013201311.0low000010
xav939
1
(trifluoromethyl)benzenes;
thiopyranopyrimidine		tankyrase inhibitor2013201311.0low000010
2-carboxyarabinitol 1-phosphate
1
2013201311.0low000010
ro 24-7429
3
benzodiazepine201720205.3medium000030
nintedanib
4
201320206.8low000040
bay 65-1942
1
2009200915.0medium000100
n'-(3,4-dihydroxybenzylidene)-3-hydroxy-2-naphthahydrazide
3
catechols;
hydrazide;
hydrazone;
naphthols		EC 3.6.5.5 (dynamin GTPase) inhibitor201720205.3high000030
ver 52296
4
aromatic amide;
isoxazoles;
monocarboxylic acid amide;
morpholines;
resorcinols		angiogenesis inhibitor;
antineoplastic agent;
Hsp90 inhibitor		201320206.8low000040
sb-590885
1
aromatic ether;
imidazoles;
ketoxime;
pyridines;
tertiary amino compound		2013201311.0medium000010
rvx 208
3
201720205.3low000030
bmn 673
3
201720205.3low000030
pf-477736
1
2013201311.0low000010
fenobam
1
ureas2013201311.0low000010
SubstanceStudiesClassesRolesFirst YearLast YearAverage AgeRelationship StrengthTrialspre-19901990's2000's2010'spost-2020
sucrose
1
glycosyl glycosidealgal metabolite;
Escherichia coli metabolite;
human metabolite;
mouse metabolite;
osmolyte;
Saccharomyces cerevisiae metabolite;
sweetening agent		2008200816.0low000100
cytarabine
1
beta-D-arabinoside;
monosaccharide derivative;
pyrimidine nucleoside		antimetabolite;
antineoplastic agent;
antiviral agent;
immunosuppressive agent		2011201113.0low000010
quinazolines
2
azaarene;
mancude organic heterobicyclic parent;
ortho-fused heteroarene;
quinazolines		2014201410.0low000020
isoxazoles
1
isoxazoles;
mancude organic heteromonocyclic parent;
monocyclic heteroarene		2014201410.0low000010
pyrazines
1
diazine;
pyrazines		Daphnia magna metabolite2007200717.0low000100
n-methylaspartate
1
amino dicarboxylic acid;
D-alpha-amino acid;
D-aspartic acid derivative;
secondary amino compound		neurotransmitter agent2008200816.0low000100
camptothecin
2
delta-lactone;
pyranoindolizinoquinoline;
quinoline alkaloid;
tertiary alcohol		antineoplastic agent;
EC 5.99.1.2 (DNA topoisomerase) inhibitor;
genotoxin;
plant metabolite		2008201214.0low000110
daunorubicin
1
aminoglycoside antibiotic;
anthracycline;
p-quinones;
tetracenequinones		antineoplastic agent;
bacterial metabolite		2011201113.0low000010
etoposide
1
beta-D-glucoside;
furonaphthodioxole;
organic heterotetracyclic compound		antineoplastic agent;
DNA synthesis inhibitor		2011201113.0low000010
irinotecan
2
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		2008201214.0low000110
bortezomib
1
amino acid amide;
L-phenylalanine derivative;
pyrazines		antineoplastic agent;
antiprotozoal drug;
protease inhibitor;
proteasome inhibitor		2007200717.0low000100
melphalan
1
L-phenylalanine derivative;
nitrogen mustard;
non-proteinogenic L-alpha-amino acid;
organochlorine compound		alkylating agent;
antineoplastic agent;
carcinogenic agent;
drug allergen;
immunosuppressive agent		2007200717.0low000100
myelin basic protein
1
2008200816.0low000100
sp 100030
1
2014201410.0low000010
thienopyrimidine
1
2014201410.0low000010
calpain
1
2012201212.0low000010
interleukin-8
1
2007200717.0low000100
ConditionIndicatedStudiesFirst YearLast YearAverage AgeRelationship StrengthTrialspre-19901990's2000's2010'spost-2020
Acute Myelogenous Leukemia0
4
2007201912.8low000220
Adjuvant Arthritis0
1
2003200321.0low000100
Arthritis, Rheumatoid0
1
2014201410.0low000010
Benign Neoplasms0
2
201420197.5low000020
Cancer of Colon0
1
2008200816.0low000100
Cancer of Skin0
1
2008200816.0low000100
Cirrhosis, Liver0
1
2008200816.0low000100
Colonic Neoplasms0
1
2008200816.0low000100
Colorectal Cancer0
1
2012201212.0low000010
Colorectal Neoplasms0
1
2012201212.0low000010
Congenital Zika Syndrome0
1
202020204.0low000010
Cutaneous T-Cell Lymphoma0
1
2008200816.0low000100
Cytomegalovirus0
1
2007200717.0low000100
Disease Models, Animal0
2
2003202012.5low000110
Erythroderma, Sezary0
1
2008200816.0low000100
Fatty Liver0
1
2008200816.0low000100
Inflammation0
3
2007201414.0low000210
Innate Inflammatory Response0
3
2007201414.0low000210
Insulin Resistance0
1
2008200816.0low000100
Insulin Sensitivity0
1
2008200816.0low000100
Kahler Disease0
3
2007201115.7low000210
Leukemia, Myeloid, Acute0
4
2007201912.8low000220
Liver Cirrhosis0
1
2008200816.0low000100
Liver Steatosis0
1
2008200816.0low000100
Lymphoma, T-Cell, Cutaneous0
1
2008200816.0low000100
Multiple Myeloma0
3
2007201115.7low000210
Neoplasms0
2
201420197.5low000020
Obesity0
2
2008201015.0low000200
Pregnancy0
1
2007200717.0low000100
Rheumatoid Arthritis0
1
2014201410.0low000010
Sezary Syndrome0
1
2008200816.0low000100
Skin Neoplasms0
1
2008200816.0low000100
Zika Virus Infection0
1
202020204.0low000010

Bioavailability (2)

ArticleYear
A High-Throughput Screen of a Library of Therapeutics Identifies Cytotoxic Substrates of P-glycoprotein.
Molecular pharmacology, , Volume: 96, Issue:5		2019
Highly predictive and interpretable models for PAMPA permeability.
Bioorganic & medicinal chemistry, , 02-01, Volume: 25, Issue:3		2017