Compounds > agi-5198
Page last updated: 2024-08-03 19:48:21

agi-5198

Description

AGI-5198: inhibits isocitrate dehydrogenase 1; structure in first source [MeSH]

Cross-References

ID SourceID
PubMed CID56645356
CHEMBL ID2180727
SCHEMBL ID15118942
MeSH IDM0584881

Synonyms (39)

Synonym
1355326-35-0
chembl2180727 ,
bdbm50400272
agi-5198
CS-1429 ,
NCGC00347934-01
S7185 ,
HY-18082
smr004701328
MLS006010252
agi-5198 (idh-c35)
SCHEMBL15118942
idh-c35
agi 5198
n-cyclohexyl-2-(n-(3-fluorophenyl)-2-(2-methyl-1h-imidazol-1-yl)acetamido)-2-o-tolylacetamide
n-cyclohexyl-2-(n-(3-fluorophenyl)-2-(2-methyl-1h-imidazol-1-yl)acetamido)-2-(o-tolyl)acetamide
n-cyclohexyl-2-(3-fluoro-n-[2-(2-methylimidazol-1-yl)acetyl]anilino)-2-(2-methylphenyl)acetamide
gtpl9240
AKOS026674117
DTXSID30718166
EX-A171
agi5198
HMS3653K15
agi-5198(idh c35)
mfcd24848688
NCGC00347934-09
SW220036-1
FT-0768624
BCP07382
BS-14968
Q27074345
AMY24200
SB19576
HMS3865J13
CCG-269371
A854356
nsc773096
nsc-773096
AC-35827

Protein Targets (6)

Potency Measurements

ProteinTaxonomyMeasurementAverage (mM)Bioassay(s)
PPM1D proteinHomo sapiens (human)Potency20.8212AID1347411
EWS/FLI fusion proteinHomo sapiens (human)Potency11.5754AID1259253; AID1259256
Interferon betaHomo sapiens (human)Potency20.8212AID1347411

Inhibition Measurements

ProteinTaxonomyMeasurementAverage (mM)Bioassay(s)
Isocitrate dehydrogenase [NADP] cytoplasmicHomo sapiens (human)IC5011.7297AID1366997; AID1367000; AID1412225; AID1513037; AID1513098; AID1535410; AID1535412; AID1535413; AID1535414; AID1541311; AID1591605; AID1667625; AID1667626; AID1667627; AID704648; AID704650; AID704651; AID704653; AID704657
Hexokinase-4Homo sapiens (human)IC5020.0000AID1535417
Isocitrate dehydrogenase [NADP], mitochondrialHomo sapiens (human)IC5064.0500AID1513098; AID1535415; AID1667624; AID1667628; AID1667629

Activation Measurements

ProteinTaxonomyMeasurementAverage (mM)Bioassay(s)
Isocitrate dehydrogenase [NADP] cytoplasmicHomo sapiens (human)EC500.0600AID1324397

Bioassays (101)

Assay IDTitleYearJournalArticle
AID1346987P-glycoprotein substrates identified in KB-8-5-11 adenocarcinoma cell line, qHTS therapeutic library screen2019Molecular pharmacology, 11, Volume: 96, Issue:5
ISSN: 1521-0111		A High-Throughput Screen of a Library of Therapeutics Identifies Cytotoxic Substrates of P-glycoprotein.
AID1296008Cytotoxic Profiling of Annotated Libraries Using Quantitative High-Throughput Screening2020SLAS discovery : advancing life sciences R & D, 01, Volume: 25, Issue:1
ISSN: 2472-5560		Cytotoxic Profiling of Annotated and Diverse Chemical Libraries Using Quantitative High-Throughput Screening.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
AID1745845Primary qHTS for Inhibitors of ATXN expression2022The Journal of biological chemistry, 08, Volume: 298, Issue:8
ISSN: 1083-351X
AID1167091Permeability from basolateral to apical side in MDCK cells expressing MDR1 at 10 uM incubated at 37 degC for 90 mins by LC/MS/MS method2014Journal of medicinal chemistry, Oct-23, Volume: 57, Issue:20
ISSN: 1520-4804		Inhibition of cancer-associated mutant isocitrate dehydrogenases: synthesis, structure-activity relationship, and selective antitumor activity.
AID1367000Inhibition of IDH1 R132H mutant (unknown origin)2017Bioorganic & medicinal chemistry, 12-15, Volume: 25, Issue:24
ISSN: 1464-3391		Design, synthesis and biological activity of 3-pyrazine-2-yl-oxazolidin-2-ones as novel, potent and selective inhibitors of mutant isocitrate dehydrogenase 1.
AID1412213Inhibition of IDH1 R132H mutant in human HT1080 cells assessed as decrease in D-2HG levels at 1 uM after 48 hrs by HPLC-MS analysis relative to control2018MedChemComm, Mar-01, Volume: 9, Issue:3
ISSN: 2040-2503		Design, synthesis and biological evaluation of novel 5-hydroxy-2-methyl-4
AID1535410Inhibition of recombinant human N-terminal GST-fused IDH1 R132H mutant expressed in Escherichia coli using alpha-ketoglutarate as substrate preincubated for 15 mins followed by substrate addition2019Bioorganic & medicinal chemistry, 02-15, Volume: 27, Issue:4
ISSN: 1464-3391		Synthesis and biological evaluation of 3-aryl-4-indolyl-maleimides as potent mutant isocitrate dehydrogenase-1 inhibitors.
AID704648Inhibition of wild type IDH1 using DL-isocitrate as substrate by resazurin-based fluorimetric analysis2012ACS medicinal chemistry letters, Oct-11, Volume: 3, Issue:10
ISSN: 1948-5875		Discovery of the First Potent Inhibitors of Mutant IDH1 That Lower Tumor 2-HG in Vivo.
AID704644Plasma protein binding in mouse by equilibrium dialysis method2012ACS medicinal chemistry letters, Oct-11, Volume: 3, Issue:10
ISSN: 1948-5875		Discovery of the First Potent Inhibitors of Mutant IDH1 That Lower Tumor 2-HG in Vivo.
AID1412212Antiproliferative activity against human U87 cells by MTT assay2018MedChemComm, Mar-01, Volume: 9, Issue:3
ISSN: 2040-2503		Design, synthesis and biological evaluation of novel 5-hydroxy-2-methyl-4
AID1241499Cytotoxicity against human HT1080 cells assessed as growth inhibition after 48 to 96 hrs by MTT assay2015Journal of medicinal chemistry, Sep-10, Volume: 58, Issue:17
ISSN: 1520-4804		Inhibition of Cancer-Associated Mutant Isocitrate Dehydrogenases by 2-Thiohydantoin Compounds.
AID1167096Inhibition of cell proliferation of human WI38 cells by CCK8 assay2014Journal of medicinal chemistry, Oct-23, Volume: 57, Issue:20
ISSN: 1520-4804		Inhibition of cancer-associated mutant isocitrate dehydrogenases: synthesis, structure-activity relationship, and selective antitumor activity.
AID704657Inhibition of IDH1 R132H mutant using alpha-ketoglutarate as substrate after 60 mins by resazurin-based fluorimetric analysis2012ACS medicinal chemistry letters, Oct-11, Volume: 3, Issue:10
ISSN: 1948-5875		Discovery of the First Potent Inhibitors of Mutant IDH1 That Lower Tumor 2-HG in Vivo.
AID1535412Inhibition of recombinant human N-terminal GST-fused IDH1 R132C mutant expressed in Escherichia coli using alpha-ketoglutarate as substrate preincubated for 15 mins followed by substrate addition2019Bioorganic & medicinal chemistry, 02-15, Volume: 27, Issue:4
ISSN: 1464-3391		Synthesis and biological evaluation of 3-aryl-4-indolyl-maleimides as potent mutant isocitrate dehydrogenase-1 inhibitors.
AID1412219Antimigratory activity in human HT1080 cells assessed as scratch area at 10 uM after 12 hrs (Rvb = 23.3%)2018MedChemComm, Mar-01, Volume: 9, Issue:3
ISSN: 2040-2503		Design, synthesis and biological evaluation of novel 5-hydroxy-2-methyl-4
AID1667626Inhibition of IDH1 R132C mutant (unknown origin)2020Bioorganic & medicinal chemistry letters, 05-01, Volume: 30, Issue:9
ISSN: 1464-3405		Design and synthesis of novel 2-arylbenzimidazoles as selective mutant isocitrate dehydrogenase 2 R140Q inhibitors.
AID1667624Inhibition of IDH2 R140Q mutant (unknown origin)2020Bioorganic & medicinal chemistry letters, 05-01, Volume: 30, Issue:9
ISSN: 1464-3405		Design and synthesis of novel 2-arylbenzimidazoles as selective mutant isocitrate dehydrogenase 2 R140Q inhibitors.
AID704645Hepatic extraction ratio in rat liver microsomes2012ACS medicinal chemistry letters, Oct-11, Volume: 3, Issue:10
ISSN: 1948-5875		Discovery of the First Potent Inhibitors of Mutant IDH1 That Lower Tumor 2-HG in Vivo.
AID1324413Inhibition of human C-terminal His8-tagged IDH1-R132H mutant expressed in Escherichia coli Rosetta assessed as inhibition of ketoreductase activity by measuring NADPH consumption preincubated for 10 mins followed by addition of NADPH and alpha-KG as subst2016ACS medicinal chemistry letters, Oct-13, Volume: 7, Issue:10
ISSN: 1948-5875		Discovery of 8-Membered Ring Sulfonamides as Inhibitors of Oncogenic Mutant Isocitrate Dehydrogenase 1.
AID1167095Inhibition of neurosphere formation of mouse BXD3752 cells by CCK8 assay2014Journal of medicinal chemistry, Oct-23, Volume: 57, Issue:20
ISSN: 1520-4804		Inhibition of cancer-associated mutant isocitrate dehydrogenases: synthesis, structure-activity relationship, and selective antitumor activity.
AID1167092Efflux ratio, ratio of permeability from basolateral side over apical to basolateral side in MDCK cells expressing MDR1 at 10 uM incubated at 37 degC for 90 mins by LC/MS/MS method2014Journal of medicinal chemistry, Oct-23, Volume: 57, Issue:20
ISSN: 1520-4804		Inhibition of cancer-associated mutant isocitrate dehydrogenases: synthesis, structure-activity relationship, and selective antitumor activity.
AID1591605Inhibition of N-terminal 6-His-tagged IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21 cells using alpha-KG as substrate in presence of NADPH incubated for 40 mins by fluorescence assay2019Bioorganic & medicinal chemistry, 08-01, Volume: 27, Issue:15
ISSN: 1464-3391		Discovery of DC_H31 as potential mutant IDH1 inhibitor through NADPH-based high throughput screening.
AID704650Inhibition of IDH1 R132C mutant overexpressed in human HT1080 cells assessed as inhibition of 2-hydroxyglutarate production after 48 hrs by LC/MS analysis2012ACS medicinal chemistry letters, Oct-11, Volume: 3, Issue:10
ISSN: 1948-5875		Discovery of the First Potent Inhibitors of Mutant IDH1 That Lower Tumor 2-HG in Vivo.
AID704642Fraction unbound in CD1 nude mouse plasma xenografted with human U87 cells expressing IDH1 R132H mutant at 150 mg/kg, ip administered BID for 1 day2012ACS medicinal chemistry letters, Oct-11, Volume: 3, Issue:10
ISSN: 1948-5875		Discovery of the First Potent Inhibitors of Mutant IDH1 That Lower Tumor 2-HG in Vivo.
AID1241497Cytotoxicity against human A549 cells assessed as growth inhibition after 48 to 96 hrs by MTT assay2015Journal of medicinal chemistry, Sep-10, Volume: 58, Issue:17
ISSN: 1520-4804		Inhibition of Cancer-Associated Mutant Isocitrate Dehydrogenases by 2-Thiohydantoin Compounds.
AID704651Inhibition of IDH1 R132C mutant using alpha-ketoglutarate as substrate after 60 mins by resazurin-based fluorimetric analysis2012ACS medicinal chemistry letters, Oct-11, Volume: 3, Issue:10
ISSN: 1948-5875		Discovery of the First Potent Inhibitors of Mutant IDH1 That Lower Tumor 2-HG in Vivo.
AID1535418Inhibition of Fructose-1,6-bisphosphatase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase/phosphoglucoisomerase coupled spectrophotometric method2019Bioorganic & medicinal chemistry, 02-15, Volume: 27, Issue:4
ISSN: 1464-3391		Synthesis and biological evaluation of 3-aryl-4-indolyl-maleimides as potent mutant isocitrate dehydrogenase-1 inhibitors.
AID1167089Permeability from apical to basolateral side in MDCK cells expressing MDR1 at 10 uM incubated at 37 degC for 90 mins by LC/MS/MS method2014Journal of medicinal chemistry, Oct-23, Volume: 57, Issue:20
ISSN: 1520-4804		Inhibition of cancer-associated mutant isocitrate dehydrogenases: synthesis, structure-activity relationship, and selective antitumor activity.
AID1535413Inhibition of recombinant human N-terminal GST-fused IDH1 R132L mutant expressed in Escherichia coli using alpha-ketoglutarate as substrate preincubated for 15 mins followed by substrate addition2019Bioorganic & medicinal chemistry, 02-15, Volume: 27, Issue:4
ISSN: 1464-3391		Synthesis and biological evaluation of 3-aryl-4-indolyl-maleimides as potent mutant isocitrate dehydrogenase-1 inhibitors.
AID1667627Inhibition of IDH1 R132H mutant (unknown origin)2020Bioorganic & medicinal chemistry letters, 05-01, Volume: 30, Issue:9
ISSN: 1464-3405		Design and synthesis of novel 2-arylbenzimidazoles as selective mutant isocitrate dehydrogenase 2 R140Q inhibitors.
AID1535416Inhibition of bovine GDH using L-glutamate as substrate measured after 1 hr2019Bioorganic & medicinal chemistry, 02-15, Volume: 27, Issue:4
ISSN: 1464-3391		Synthesis and biological evaluation of 3-aryl-4-indolyl-maleimides as potent mutant isocitrate dehydrogenase-1 inhibitors.
AID1412218Antimigratory activity in human HT1080 cells assessed as scratch area at 10 uM after 6 hrs (Rvb = 58.7%)2018MedChemComm, Mar-01, Volume: 9, Issue:3
ISSN: 2040-2503		Design, synthesis and biological evaluation of novel 5-hydroxy-2-methyl-4
AID1535414Inhibition of recombinant human N-terminal GST-fused wild-type IDH1 using sodium (D)-isocitrate as substrate by fluorescence assay2019Bioorganic & medicinal chemistry, 02-15, Volume: 27, Issue:4
ISSN: 1464-3391		Synthesis and biological evaluation of 3-aryl-4-indolyl-maleimides as potent mutant isocitrate dehydrogenase-1 inhibitors.
AID1412214Antimigratory activity in human U87 cells assessed as migration rate at 1 uM after 12 hrs by scratch assay (Rvb = 51.3%)2018MedChemComm, Mar-01, Volume: 9, Issue:3
ISSN: 2040-2503		Design, synthesis and biological evaluation of novel 5-hydroxy-2-methyl-4
AID1241498Cytotoxicity against human WI38 cells assessed as growth inhibition after 48 to 96 hrs by MTT assay2015Journal of medicinal chemistry, Sep-10, Volume: 58, Issue:17
ISSN: 1520-4804		Inhibition of Cancer-Associated Mutant Isocitrate Dehydrogenases by 2-Thiohydantoin Compounds.
AID704643AUC (0 to 24 hrs) in mouse at 50 mg/kg, ip2012ACS medicinal chemistry letters, Oct-11, Volume: 3, Issue:10
ISSN: 1948-5875		Discovery of the First Potent Inhibitors of Mutant IDH1 That Lower Tumor 2-HG in Vivo.
AID1241501Effect on neurosphere formation of mouse BXD3752 cells without IDH1 R132H mutation at 0.2 to 20 uM after 14 days by CCK8 assay2015Journal of medicinal chemistry, Sep-10, Volume: 58, Issue:17
ISSN: 1520-4804		Inhibition of Cancer-Associated Mutant Isocitrate Dehydrogenases by 2-Thiohydantoin Compounds.
AID1241502Inhibition of self-renewal ability of human HT1080 cells at 0.2 to 20 uM after 14 days by CCK8 assay2015Journal of medicinal chemistry, Sep-10, Volume: 58, Issue:17
ISSN: 1520-4804		Inhibition of Cancer-Associated Mutant Isocitrate Dehydrogenases by 2-Thiohydantoin Compounds.
AID704652Growth inhibition of human U87 cells after 72 hrs by CellTiter-Glo assay2012ACS medicinal chemistry letters, Oct-11, Volume: 3, Issue:10
ISSN: 1948-5875		Discovery of the First Potent Inhibitors of Mutant IDH1 That Lower Tumor 2-HG in Vivo.
AID1667629Inhibition of IDH2 R172K mutant (unknown origin)2020Bioorganic & medicinal chemistry letters, 05-01, Volume: 30, Issue:9
ISSN: 1464-3405		Design and synthesis of novel 2-arylbenzimidazoles as selective mutant isocitrate dehydrogenase 2 R140Q inhibitors.
AID1241496Cytotoxicity against human MCF7 cells assessed as growth inhibition after 48 to 96 hrs by MTT assay2015Journal of medicinal chemistry, Sep-10, Volume: 58, Issue:17
ISSN: 1520-4804		Inhibition of Cancer-Associated Mutant Isocitrate Dehydrogenases by 2-Thiohydantoin Compounds.
AID1366997Inhibition of IDH1 R132C mutant (unknown origin)2017Bioorganic & medicinal chemistry, 12-15, Volume: 25, Issue:24
ISSN: 1464-3391		Design, synthesis and biological activity of 3-pyrazine-2-yl-oxazolidin-2-ones as novel, potent and selective inhibitors of mutant isocitrate dehydrogenase 1.
AID1513037Inhibition of IDH1 R132H mutant in human HT-1080 cells assessed as suppression of 2-HG production incubated for 48 hrs by LC-MS analysis2018Journal of medicinal chemistry, 10-25, Volume: 61, Issue:20
ISSN: 1520-4804		Inhibitors of Mutant Isocitrate Dehydrogenases 1 and 2 (mIDH1/2): An Update and Perspective.
AID1167098Inhibition of neurosphere formation of human BT142 cells at 20 uM by CCK8 assay2014Journal of medicinal chemistry, Oct-23, Volume: 57, Issue:20
ISSN: 1520-4804		Inhibition of cancer-associated mutant isocitrate dehydrogenases: synthesis, structure-activity relationship, and selective antitumor activity.
AID704641Inhibition of IDH1 R132H mutant in human U87 cells xenografted in CD1 nude mouse assessed as inhibition of 2-hydroxyglutarate production at 150 mg/kg, ip administered as single dose by LC/MS analysis relative to vehicle-treated control2012ACS medicinal chemistry letters, Oct-11, Volume: 3, Issue:10
ISSN: 1948-5875		Discovery of the First Potent Inhibitors of Mutant IDH1 That Lower Tumor 2-HG in Vivo.
AID704653Inhibition of IDH1 R132H mutant expressed in human U87 cells assessed as inhibition of 2-hydroxyglutarate production after 48 hrs by LC/MS analysis2012ACS medicinal chemistry letters, Oct-11, Volume: 3, Issue:10
ISSN: 1948-5875		Discovery of the First Potent Inhibitors of Mutant IDH1 That Lower Tumor 2-HG in Vivo.
AID1667628Inhibition of wild type IDH2 (unknown origin)2020Bioorganic & medicinal chemistry letters, 05-01, Volume: 30, Issue:9
ISSN: 1464-3405		Design and synthesis of novel 2-arylbenzimidazoles as selective mutant isocitrate dehydrogenase 2 R140Q inhibitors.
AID1541311Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins followed by substrate addition and measured every 1 min2019Journal of natural products, 11-22, Volume: 82, Issue:11
ISSN: 1520-6025
AID1412225Inhibition of His-tagged recombinant human IDH1 R132H mutant expressed in Escherichia coli Rosetta (DE3) preincubated for 30 mins followed by NADPH/alpha-KG addition and measured after 1 hr2018MedChemComm, Mar-01, Volume: 9, Issue:3
ISSN: 2040-2503		Design, synthesis and biological evaluation of novel 5-hydroxy-2-methyl-4
AID1324397Inhibition of IDH1-R132H mutant (unknown origin) expressed in human HA1EM cells assessed as suppression of R-2HG secretion measured after 72 hrs by LC-MS/MS analysis2016ACS medicinal chemistry letters, Oct-13, Volume: 7, Issue:10
ISSN: 1948-5875		Discovery of 8-Membered Ring Sulfonamides as Inhibitors of Oncogenic Mutant Isocitrate Dehydrogenase 1.
AID704640Inhibition of IDH1 R132H mutant in human U87 cells xenografted in CD1 nude mouse assessed as inhibition of 2-hydroxyglutarate production at 150 mg/kg, ip administered BID by LC/MS analysis relative to vehicle-treated control2012ACS medicinal chemistry letters, Oct-11, Volume: 3, Issue:10
ISSN: 1948-5875		Discovery of the First Potent Inhibitors of Mutant IDH1 That Lower Tumor 2-HG in Vivo.
AID1535415Inhibition of recombinant human N-terminal GST-fused wild-type IDH2 using sodium (D)-isocitrate as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay2019Bioorganic & medicinal chemistry, 02-15, Volume: 27, Issue:4
ISSN: 1464-3391		Synthesis and biological evaluation of 3-aryl-4-indolyl-maleimides as potent mutant isocitrate dehydrogenase-1 inhibitors.
AID704646Hepatic extraction ratio in human liver microsomes2012ACS medicinal chemistry letters, Oct-11, Volume: 3, Issue:10
ISSN: 1948-5875		Discovery of the First Potent Inhibitors of Mutant IDH1 That Lower Tumor 2-HG in Vivo.
AID1535417Inhibition of recombinant human N-terminal GST-fused glucokinase expressed in Escherichia coli using glucose-6-phosphatedehydrogenase as substrate by spectrophotometric assay2019Bioorganic & medicinal chemistry, 02-15, Volume: 27, Issue:4
ISSN: 1464-3391		Synthesis and biological evaluation of 3-aryl-4-indolyl-maleimides as potent mutant isocitrate dehydrogenase-1 inhibitors.
AID1167094Inhibition of neurosphere formation of mouse BXD4687 cells by CCK8 assay2014Journal of medicinal chemistry, Oct-23, Volume: 57, Issue:20
ISSN: 1520-4804		Inhibition of cancer-associated mutant isocitrate dehydrogenases: synthesis, structure-activity relationship, and selective antitumor activity.
AID1370628Inhibition of IDH1 R132C mutant (unknown origin) expressed in HEK293T cells assessed as D2-HG level at 10 uM after 72 hrs relative to control2018Bioorganic & medicinal chemistry letters, 02-01, Volume: 28, Issue:3
ISSN: 1464-3405		Identification of novel allosteric inhibitors of mutant isocitrate dehydrogenase 1 by cross docking-based virtual screening.
AID1370627Inhibition of IDH1 R132H mutant (unknown origin) expressed in HEK293T cells assessed as D2-HG level at 50 uM after 72 hrs relative to control2018Bioorganic & medicinal chemistry letters, 02-01, Volume: 28, Issue:3
ISSN: 1464-3405		Identification of novel allosteric inhibitors of mutant isocitrate dehydrogenase 1 by cross docking-based virtual screening.
AID1167097Inhibition of neurosphere formation of human BT142 cells at 2 uM by CCK8 assay2014Journal of medicinal chemistry, Oct-23, Volume: 57, Issue:20
ISSN: 1520-4804		Inhibition of cancer-associated mutant isocitrate dehydrogenases: synthesis, structure-activity relationship, and selective antitumor activity.
AID1167100Selectivity index, ratio of EC50 for mouse BXD4687 cells to EC50 for human BT142 cells2014Journal of medicinal chemistry, Oct-23, Volume: 57, Issue:20
ISSN: 1520-4804		Inhibition of cancer-associated mutant isocitrate dehydrogenases: synthesis, structure-activity relationship, and selective antitumor activity.
AID1167099Selectivity index, ratio of EC50 for mouse BXD3752 cells to EC50 for human BT142 cells2014Journal of medicinal chemistry, Oct-23, Volume: 57, Issue:20
ISSN: 1520-4804		Inhibition of cancer-associated mutant isocitrate dehydrogenases: synthesis, structure-activity relationship, and selective antitumor activity.
AID1667625Inhibition of wild type IDH1 (unknown origin)2020Bioorganic & medicinal chemistry letters, 05-01, Volume: 30, Issue:9
ISSN: 1464-3405		Design and synthesis of novel 2-arylbenzimidazoles as selective mutant isocitrate dehydrogenase 2 R140Q inhibitors.
AID1167093Inhibition of neurosphere formation of human BT142 cells by CCK8 assay2014Journal of medicinal chemistry, Oct-23, Volume: 57, Issue:20
ISSN: 1520-4804		Inhibition of cancer-associated mutant isocitrate dehydrogenases: synthesis, structure-activity relationship, and selective antitumor activity.
AID1412211Antiproliferative activity against human HT1080 cells by MTT assay2018MedChemComm, Mar-01, Volume: 9, Issue:3
ISSN: 2040-2503		Design, synthesis and biological evaluation of novel 5-hydroxy-2-methyl-4
AID1241500Inhibition of neurosphere formation of human BT142 cells harboring IDH1 R132H mutation at 0.2 to 20 uM after 14 days by CCK8 assay2015Journal of medicinal chemistry, Sep-10, Volume: 58, Issue:17
ISSN: 1520-4804		Inhibition of Cancer-Associated Mutant Isocitrate Dehydrogenases by 2-Thiohydantoin Compounds.
AID1370629Inhibition of IDH1 R132C mutant (unknown origin) expressed in HEK293T cells assessed as D2-HG level at 50 uM after 72 hrs relative to control2018Bioorganic & medicinal chemistry letters, 02-01, Volume: 28, Issue:3
ISSN: 1464-3405		Identification of novel allosteric inhibitors of mutant isocitrate dehydrogenase 1 by cross docking-based virtual screening.
AID1513098Inhibition of IDH1/2 in human U87-MG cells assessed as suppression of 2-HG production incubated for 48 hrs by LC-MS analysis2018Journal of medicinal chemistry, 10-25, Volume: 61, Issue:20
ISSN: 1520-4804		Inhibitors of Mutant Isocitrate Dehydrogenases 1 and 2 (mIDH1/2): An Update and Perspective.
AID704649Growth inhibition of human HT1080 cells after 72 hrs by CellTiter-Glo assay2012ACS medicinal chemistry letters, Oct-11, Volume: 3, Issue:10
ISSN: 1948-5875		Discovery of the First Potent Inhibitors of Mutant IDH1 That Lower Tumor 2-HG in Vivo.
AID1412215Antimigratory activity in human U87 cells assessed as migration rate at 1 uM after 24 hrs by scratch assay (Rvb = 17.5%)2018MedChemComm, Mar-01, Volume: 9, Issue:3
ISSN: 2040-2503		Design, synthesis and biological evaluation of novel 5-hydroxy-2-methyl-4
AID1370626Inhibition of IDH1 R132H mutant (unknown origin) expressed in HEK293T cells assessed as D2-HG level at 10 uM after 72 hrs relative to control2018Bioorganic & medicinal chemistry letters, 02-01, Volume: 28, Issue:3
ISSN: 1464-3405		Identification of novel allosteric inhibitors of mutant isocitrate dehydrogenase 1 by cross docking-based virtual screening.

Research

Studies (36)

TimeframeStudies, This Drug (%)All Drugs %
pre-19900 (0.00)18.7374
1990's0 (0.00)18.2507
2000's0 (0.00)29.6817
2010's24 (66.67)24.3611
2020's12 (33.33)2.80

Study Types

Publication TypeThis drug (%)All Drugs (%)
Trials0 (0.00%)5.53%
Reviews2 (5.56%)6.00%
Case Studies0 (0.00%)4.05%
Observational0 (0.00%)0.25%
Other34 (94.44%)84.16%
SubstanceStudiesClassesRolesFirst YearLast YearAverage AgeRelationship StrengthTrialspre-19901990's2000's2010'spost-2020
b 844-39
1
diarylmethane201720177.0low000010
pk 11195
3
aromatic amide;
isoquinolines;
monocarboxylic acid amide;
monochlorobenzenes		antineoplastic agent201720205.3low000030
jtv519
3
201720205.3high000030
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
atenolol
2
ethanolamines;
monocarboxylic acid amide;
propanolamine		anti-arrhythmia drug;
antihypertensive agent;
beta-adrenergic antagonist;
environmental contaminant;
sympatholytic agent;
xenobiotic		201720186.5low000020
benzbromarone
3
1-benzofurans;
aromatic ketone		uricosuric drug201720205.3low000030
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
carvedilol
2
carbazoles;
secondary alcohol;
secondary amino compound		alpha-adrenergic antagonist;
antihypertensive agent;
beta-adrenergic antagonist;
cardiovascular drug;
vasodilator agent		201920204.5low000020
cetirizine
2
ether;
monocarboxylic acid;
monochlorobenzenes;
piperazines		anti-allergic agent;
environmental contaminant;
H1-receptor antagonist;
xenobiotic		201920204.5low000020
chlorcyclizine
3
diarylmethane201720205.3low000030
ci 994
3
acetamides;
benzamides;
substituted aniline		antineoplastic agent;
EC 3.5.1.98 (histone deacetylase) inhibitor		201720205.3low000030
ciclopirox
1
cyclic hydroxamic acid;
hydroxypyridone antifungal drug;
pyridone		antibacterial agent;
antiseborrheic		2014201410.0low000010
cyclosporine
2
201720205.5high000020
desipramine
2
dibenzoazepine;
secondary amino compound		adrenergic uptake inhibitor;
alpha-adrenergic antagonist;
antidepressant;
cholinergic antagonist;
drug allergen;
EC 3.1.4.12 (sphingomyelin phosphodiesterase) inhibitor;
EC 3.4.21.26 (prolyl oligopeptidase) inhibitor;
H1-receptor antagonist;
serotonin uptake inhibitor		201720186.5low000020
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
go 6976
3
indolocarbazole;
organic heterohexacyclic compound		EC 2.7.11.13 (protein kinase C) inhibitor201720205.3low000030
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
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
mebendazole
3
aromatic ketone;
benzimidazoles;
carbamate ester		antinematodal drug;
microtubule-destabilising agent;
tubulin modulator		201720205.3low000030
mephenesin
3
aromatic ether;
glycerol ether		201720205.3low000030
niclosamide
3
benzamides;
C-nitro compound;
monochlorobenzenes;
salicylanilides;
secondary carboxamide		anthelminthic drug;
anticoronaviral agent;
antiparasitic agent;
apoptosis inducer;
molluscicide;
piscicide;
STAT3 inhibitor		201720205.3low000030
oxibendazole
3
benzimidazoles;
carbamate ester		201720205.3low000030
4-(2'-methoxyphenyl)-1-(2'-(n-(2''-pyridinyl)-4-iodobenzamido)ethyl)piperazine
3
201720205.3low000030
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
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
2
indoles201720205.5medium000020
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
vorinostat
3
dicarboxylic acid diamide;
hydroxamic acid		antineoplastic agent;
apoptosis inducer;
EC 3.5.1.98 (histone deacetylase) inhibitor		201720205.3low000030
temozolomide
1
imidazotetrazine;
monocarboxylic acid amide;
triazene derivative		alkylating agent;
antineoplastic agent;
prodrug		2014201410.0low000010
2-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]-N,N-dimethylethanamine
2
stilbenoid201720205.5high000020
trifluperidol
1
aromatic ketone201720177.0low000010
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
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
3
furonaphthodioxole;
lignan;
organic heterotetracyclic compound		antimitotic;
antineoplastic agent;
keratolytic drug;
microtubule-destabilising agent;
plant metabolite;
tubulin modulator		201720205.3low000030
etonitazene
3
201720205.3low000030
clothiapine
3
dibenzothiazepine201720205.3low000030
benperidol
3
aromatic ketone201720205.3low000030
7-hydroxychlorpromazine
3
phenothiazines201720205.3medium000030
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
climbazole
3
aromatic ether;
hemiaminal ether;
imidazoles;
ketone;
monochlorobenzenes		201720205.3low000030
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
aripiprazole
3
aromatic ether;
delta-lactam;
dichlorobenzene;
N-alkylpiperazine;
N-arylpiperazine;
quinolone		drug metabolite;
H1-receptor antagonist;
second generation antipsychotic;
serotonergic agonist		201720205.3low000030
aloxistatin
1
epoxide;
ethyl ester;
L-leucine derivative;
monocarboxylic acid amide		anticoronaviral agent;
cathepsin B inhibitor		201920195.0low000010
indocate
3
201720205.3medium000030
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
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
(6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dienamide
2
aromatic ketone201720205.5high000020
fingolimod
3
aminodiol;
primary amino compound		antineoplastic agent;
CB1 receptor antagonist;
immunosuppressive agent;
prodrug;
sphingosine-1-phosphate receptor agonist		201720205.3low000030
tesmilifene
3
diarylmethane201720205.3low000030
sr 27897
3
indolyl carboxylic acid201720205.3low000030
n-(n-(3-carboxyoxirane-2-carbonyl)leucyl)isoamylamine
3
leucine derivative201720205.3low000030
norketamine
3
organochlorine compound201720205.3low000030
indatraline
2
indanes201920204.5low000020
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
l 741626
3
piperidines201720205.3low000030
dx 8951
3
pyranoindolizinoquinoline201720205.3low000030
tipifarnib
3
imidazoles;
monochlorobenzenes;
primary amino compound;
quinolone		antineoplastic agent;
apoptosis inducer;
EC 2.5.1.58 (protein farnesyltransferase) inhibitor		201720205.3low000030
cyc 202
3
2,6-diaminopurinesantiviral drug;
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor		201720205.3low000030
avasimibe
3
monoterpenoid201720205.3low000030
l 163191
3
201720205.3low000030
dizocilpine
3
secondary amino compound;
tetracyclic antidepressant		anaesthetic;
anticonvulsant;
neuroprotective agent;
nicotinic antagonist;
NMDA receptor antagonist		201720205.3low000030
s-benzylcysteine
3
S-aryl-L-cysteine zwitterion201720205.3high000030
chelidonine
3
alkaloid antibiotic;
alkaloid fundamental parent;
benzophenanthridine alkaloid		201720205.3low000030
lapatinib
3
furans;
organochlorine compound;
organofluorine compound;
quinazolines		antineoplastic agent;
tyrosine kinase inhibitor		201720205.3low000030
roxindole
3
indolesalpha-adrenergic antagonist;
serotonergic drug		201720205.3low000030
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
niguldipine hydrochloride
2
201920204.5medium000020
2,5-bis(5-hydroxymethyl-2-thienyl)furan
3
thiophenes201720205.3low000030
ritonavir
3
1,3-thiazoles;
carbamate ester;
carboxamide;
L-valine derivative;
ureas		antiviral drug;
environmental contaminant;
HIV protease inhibitor;
xenobiotic		201720205.3low000030
bardoxolone methyl
1
cyclohexenones201920195.0low000010
Destruxin B
3
cyclodepsipeptide201720205.3high000030
tosylphenylalanyl chloromethyl ketone
3
alpha-chloroketone;
sulfonamide		alkylating agent;
serine proteinase inhibitor		201720205.3low000030
trichostatin a
1
antibiotic antifungal agent;
hydroxamic acid;
trichostatin		bacterial metabolite;
EC 3.5.1.98 (histone deacetylase) inhibitor;
geroprotector		201920195.0low000010
sitafloxacin
1
fluoroquinolone antibiotic;
quinolines;
quinolone antibiotic		201920195.0low000010
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
3
(trifluoromethyl)benzenes;
imidazoles;
pyridines;
pyrimidines;
secondary amino compound;
secondary carboxamide		anticoronaviral agent;
antineoplastic agent;
tyrosine kinase inhibitor		201720205.3low000030
5-[(2-fluoroanilino)methyl]-8-quinolinol
3
hydroxyquinoline201720205.3high000030
benidipine hydrochloride
2
201720205.5low000020
benidipine
1
201920195.0low000010
2-(1,3-benzoxazol-2-ylamino)-5-spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]one
3
quinazolines201720205.3high000030
chlorprothixene
3
chlorprothixene201720205.3medium000030
jrf 12
3
201720205.3low000030
5-amino-3-(4-methoxyphenyl)-4-oxo-1-thieno[3,4-d]pyridazinecarboxylic acid ethyl ester
3
methoxybenzenes;
substituted aniline		201720205.3high000030
3-hydroxypyridine, sodium salt
3
201720205.3high000030
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-naphthalenecarboxamide
3
naphthalenecarboxamide201720205.3medium000030
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
1-[4-(4-bromophenyl)-2-thiazolyl]-4-piperidinecarboxamide
3
piperidinecarboxamide201720205.3high000030
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
zuclomiphene
1
stilbenoid201820186.0low000010
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
bi-78d3
3
aryl sulfide201720205.3medium000030
kartogenin
3
201720205.3low000030
toremifene
1
aromatic ether;
organochlorine compound;
tertiary amine		antineoplastic agent;
bone density conservation agent;
estrogen antagonist;
estrogen receptor modulator		201920195.0low000010
vx-745
3
aryl sulfide;
dichlorobenzene;
difluorobenzene;
pyrimidopyridazine		anti-inflammatory drug;
apoptosis inducer;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor		201720205.3low000030
dasatinib
3
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		201720205.3low000030
zd 6474
3
aromatic ether;
organobromine compound;
organofluorine compound;
piperidines;
quinazolines;
secondary amine		antineoplastic agent;
tyrosine kinase inhibitor		201720205.3low000030
N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
2
indoles201920204.5high000020
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
4-[[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-8-purinyl]methyl]-1-piperazinecarboxylic acid ethyl ester
3
oxopurine201720205.3high000030
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
LSM-1924
3
organic heterotricyclic compound;
organooxygen compound		201720205.3high000030
ferrostatin-1
3
ethyl ester;
primary arylamine;
substituted aniline		antifungal agent;
antioxidant;
ferroptosis inhibitor;
neuroprotective agent;
radiation protective agent;
radical scavenger		201720205.3low000030
6-(2-methyl-1-piperidinyl)-5-nitro-4-pyrimidinamine
3
C-nitro compound201720205.3high000030
rabeprazole(1-)
2
organic nitrogen anion201920204.5high000020
ncgc00099374
3
201720205.3high000030
2-nitro-4-[(6-nitro-4-quinolinyl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide
3
benzamides201720205.3high000030
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
3
7-hydroxyisoflavonesantineoplastic agent;
EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor;
geroprotector;
human urinary metabolite;
phytoestrogen;
plant metabolite;
tyrosine kinase inhibitor		201720205.3low000030
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		201720205.3medium000030
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
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
sb 277011
3
201720205.3low000030
sb 223412
3
201720205.3low000030
sr 59230a
3
tetralins201720205.3high000030
3-[6-[4-(trifluoromethoxy)anilino]-4-pyrimidinyl]benzamide
3
pyrimidines201720205.3medium000030
kn 62
3
piperazines201720205.3low000030
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
su 11248
1
monocarboxylic acid amide;
pyrroles		angiogenesis inhibitor;
antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
immunomodulator;
neuroprotective agent;
vascular endothelial growth factor receptor antagonist		201720177.0low000010
palbociclib
3
aminopyridine;
aromatic ketone;
cyclopentanes;
piperidines;
pyridopyrimidine;
secondary amino compound;
tertiary amino compound		antineoplastic agent;
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor		201720205.3low000030
jnj-7706621
3
sulfonamide201720205.3low000030
virginiamycin factor s1
3
cyclodepsipeptide;
macrolide antibiotic		antibacterial drug;
bacterial metabolite		201720205.3high000030
fenoterol
2
hydrobromidebeta-adrenergic agonist;
bronchodilator agent;
sympathomimetic agent		201920204.5low000020
xib 4035
3
201720205.3high000030
gw-5074
1
201920195.0low000010
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
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
fk 866
1
benzamides;
N-acylpiperidine		201920195.0low000010
a 38503
3
201720205.3medium000030
parthenolide
2
sesquiterpene lactonedrug allergen;
inhibitor;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug;
peripheral nervous system drug		201720196.0medium000020
krn 633
3
201720205.3medium000030
5-amino-4-oxo-3-phenyl-1-thieno[3,4-d]pyridazinecarboxylic acid
3
organonitrogen heterocyclic compound;
organosulfur heterocyclic compound		201720205.3high000030
gw 501516
3
1,3-thiazoles;
aromatic ether;
aryl sulfide;
monocarboxylic acid;
organofluorine compound		carcinogenic agent;
PPARbeta/delta agonist		201720205.3low000030
dolastatin 10
3
1,3-thiazoles;
tetrapeptide		animal metabolite;
antineoplastic agent;
apoptosis inducer;
marine metabolite;
microtubule-destabilising agent		201720205.3low000030
spc-839
3
201720205.3low000030
midostaurin
3
benzamides;
gamma-lactam;
indolocarbazole;
organic heterooctacyclic compound		antineoplastic agent;
EC 2.7.11.13 (protein kinase C) inhibitor		201720205.3low000030
valnemulin
2
201920204.5medium000020
nu 7026
3
organic heterotricyclic compound;
organooxygen compound		201720205.3low000030
osi 930
3
aromatic amide201720205.3medium000030
ticagrelor
3
aryl sulfide;
hydroxyether;
organofluorine compound;
secondary amino compound;
triazolopyrimidines		P2Y12 receptor antagonist;
platelet aggregation inhibitor		201720205.3low000030
l 692585
3
peptide201720205.3high000030
pi103
3
aromatic amine;
morpholines;
organic heterotricyclic compound;
phenols;
tertiary amino compound		antineoplastic agent;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor;
mTOR inhibitor		201720205.3low000030
nnc 26-9100
3
aminopyridine201720205.3medium000030
2-(3-chlorobenzyloxy)-6-(piperazin-1-yl)pyrazine
3
201720205.3high000030
tivozanib
3
aromatic ether201720205.3low000030
hki 272
1
nitrile;
quinolines		antineoplastic agent;
tyrosine kinase inhibitor		201920195.0low000010
n-(6-chloro-7-methoxy-9h-beta-carbolin-8-yl)-2-methylnicotinamide
3
201720205.3medium000030
tae226
3
morpholines201720205.3low000030
gw0742
3
monocarboxylic acid201720205.3low000030
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
sb 525334
3
quinoxaline derivative201720205.3low000030
bx795
3
ureas201720205.3low000030
azd 6244
3
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		201720205.3low000030
1-(2-(1-adamantyl)ethyl)-1-pentyl-3-(3-(4-pyridyl)propyl)urea
3
201720205.3medium000030
bay 61-3606
3
pyrimidines201720205.3medium000030
sd-208
3
201720205.3low000030
crenolanib
3
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		201720205.3low000030
cj 033466
3
201720205.3high000030
cc 401
3
pyrazoles;
ring assembly		201720205.3medium000030
PB28
3
aromatic ether;
piperazines;
tetralins		anticoronaviral agent;
antineoplastic agent;
apoptosis inducer;
sigma-2 receptor agonist		201720205.3low000030
arterolane
3
201720205.3low000030
cariprazine
3
201720205.3low000030
krp-203
3
201720205.3high000030
regorafenib
3
(trifluoromethyl)benzenes;
aromatic ether;
monochlorobenzenes;
monofluorobenzenes;
phenylureas;
pyridinecarboxamide		antineoplastic agent;
hepatotoxic agent;
tyrosine kinase inhibitor		201720205.3low000030
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
3
pyrroloquinoline201720205.3high000030
ptc 124
3
oxadiazole;
ring assembly		201720205.3low000030
degrasyn
2
201920204.5low000020
bi 2536
3
201720205.3low000030
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
carfilzomib
3
epoxide;
morpholines;
tetrapeptide		antineoplastic agent;
proteasome inhibitor		201720205.3low000030
idelalisib
3
aromatic amine;
organofluorine compound;
purines;
quinazolines;
secondary amino compound		antineoplastic agent;
apoptosis inducer;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor		201720205.3low000030
motesanib
3
pyridinecarboxamide201720205.3medium000030
pf-562,271
3
indoles201720205.3medium000030
gliocladin c
3
201720205.3high000030
sb 706504
3
201720205.3high000030
ku-0060648
3
dibenzothiophenes201720205.3medium000030
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
SYC-435
2
benzenes;
cyclic hydroxamic acid;
pyridone		antineoplastic agent;
EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor		201420178.5high000020
n-desmethyldanofloxacin
3
201720205.3high000030
rabeprazole sodium
1
organic sodium salt201720177.0low000010
azd 1152-hqpa
2
anilide;
monofluorobenzenes;
primary alcohol;
pyrazoles;
quinazolines;
secondary amino compound;
secondary carboxamide;
tertiary amino compound		antineoplastic agent;
Aurora kinase inhibitor		201920204.5low000020
CDN1163
3
aromatic ether;
quinolines;
secondary carboxamide		SERCA activator201720205.3medium000030
gsk 269962a
3
201720205.3medium000030
pha 848125
3
201720205.3medium000030
nvp-bhg712
3
benzamides201720205.3medium000030
pf 04217903
3
quinolines201720205.3medium000030
5-[[4-(4-acetylphenyl)-1-piperazinyl]sulfonyl]-1,3-dihydroindol-2-one
3
aromatic ketone201720205.3high000030
ph 797804
3
aromatic ether;
benzamides;
organobromine compound;
organofluorine compound;
pyridone		anti-inflammatory agent;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor		201720205.3low000030
srt1720
3
201720205.3low000030
purfalcamine
3
201720205.3high000030
bms 754807
3
pyrazoles;
pyridines;
pyrrolidines;
pyrrolotriazine		antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor		201720205.3low000030
ponatinib
3
(trifluoromethyl)benzenes;
acetylenic compound;
benzamides;
imidazopyridazine;
N-methylpiperazine		antineoplastic agent;
tyrosine kinase inhibitor		201720205.3low000030
quizartinib
3
benzoimidazothiazole;
isoxazoles;
morpholines;
phenylureas		antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
necroptosis inhibitor		201720205.3low000030
PP121
3
aromatic amine;
cyclopentanes;
pyrazolopyrimidine;
pyrrolopyridine		antineoplastic agent;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor;
tyrosine kinase inhibitor		201720205.3medium000030
navitoclax
3
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		201720205.3low000030
gsk 650394
3
phenylpyridine201720205.3medium000030
dcc-2036
3
organofluorine compound;
phenylureas;
pyrazoles;
pyridinecarboxamide;
quinolines		tyrosine kinase inhibitor201720205.3medium000030
cabozantinib
3
aromatic ether;
dicarboxylic acid diamide;
organofluorine compound;
quinolines		antineoplastic agent;
tyrosine kinase inhibitor		201720205.3low000030
TAK-580
3
1,3-thiazolecarboxamide;
aminopyrimidine;
chloropyridine;
organofluorine compound;
pyrimidinecarboxamide;
secondary carboxamide		antineoplastic agent;
apoptosis inducer;
B-Raf inhibitor		201720205.3medium000030
8-(4-aminophenyl)-2-(4-morpholinyl)-1-benzopyran-4-one
3
chromones201720205.3high000030
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
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
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
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
3
organic heterobicyclic compound;
organonitrogen heterocyclic compound;
organosulfur heterocyclic compound		201720205.3medium000030
N-[(5-bromo-8-hydroxy-7-quinolinyl)-thiophen-2-ylmethyl]acetamide
3
hydroxyquinoline201720205.3high000030
p505-15
3
201720205.3high000030
mrt67307
3
aromatic amine201720205.3medium000030
N-[3-[[5-chloro-2-[4-(4-methyl-1-piperazinyl)anilino]-4-pyrimidinyl]oxy]phenyl]-2-propenamide
3
piperazines201720205.3high000030
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
3
piperidinecarboxamide201720205.3high000030
gsk 2334470
1
indazoles201920195.0low000010
ml228 probe
3
1,2,4-triazines;
biphenyls;
pyridines;
secondary amino compound		hypoxia-inducible factor pathway activator201720205.3high000030
pf-03882845
3
201720205.3high000030
jq1 compound
3
carboxylic ester;
organochlorine compound;
tert-butyl ester;
thienotriazolodiazepine		angiogenesis inhibitor;
anti-inflammatory agent;
antineoplastic agent;
apoptosis inducer;
bromodomain-containing protein 4 inhibitor;
cardioprotective agent;
ferroptosis inducer		201720205.3low000030
pf-04620110
3
201720205.3medium000030
gsk525762a
3
benzodiazepine201720205.3low000030
birinapant
1
dipeptide201920195.0low000010
torin 1
3
N-acylpiperazine;
N-arylpiperazine;
organofluorine compound;
pyridoquinoline;
quinolines		antineoplastic agent;
mTOR inhibitor		201720205.3medium000030
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
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea
3
ureas201720205.3medium000030
N-(4-methyl-2-pyridinyl)-4-[3-(trifluoromethyl)anilino]-1-piperidinecarbothioamide
3
(trifluoromethyl)benzenes201720205.3high000030
ncgc00242364
3
quinazolines201720205.3high000030
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
2
benzamides;
N-acylpiperidine		201720205.5high000020
N-[4-[3-chloro-4-(2-pyridinylmethoxy)anilino]-3-cyano-7-ethoxy-6-quinolinyl]-4-(dimethylamino)-2-butenamide
2
aminoquinoline201720205.5high000020
cudc-907
3
201720205.3low000030
methacycline
1
201920195.0low000010
methacycline monohydrochloride
2
201720205.5low000020
2-[[[4-hydroxy-2-oxo-1-(phenylmethyl)-3-quinolinyl]-oxomethyl]amino]acetic acid
3
quinolines201720205.3high000030
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
entecavir
3
benzamides;
N-acylpiperidine		201720205.3medium000030
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
5
201720205.2high000050
khs101
3
201720205.3medium000030
cb-839
3
201720205.3low000030
ivosidenib
1
cyanopyridine;
monochlorobenzenes;
organofluorine compound;
pyrrolidin-2-ones;
secondary carboxamide;
tertiary carboxamide		antineoplastic agent;
EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor		201820186.0low000010
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
5
1,3,5-triazines;
aminopyridine;
aromatic amine;
organofluorine compound;
secondary amino compound;
tertiary alcohol		antineoplastic agent;
EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor		201720205.2low000050
oicr-9429
3
201720205.3medium000030
lly-507
3
201720205.3medium000030
at 9283
3
201720205.3medium000030
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
1-hydroxyphenazine
3
phenazines201720205.3low000030
ro 24-7429
3
benzodiazepine201720205.3medium000030
nintedanib
3
201720205.3low000030
n'-(3,4-dihydroxybenzylidene)-3-hydroxy-2-naphthahydrazide
3
catechols;
hydrazide;
hydrazone;
naphthols		EC 3.6.5.5 (dynamin GTPase) inhibitor201720205.3high000030
ver 52296
3
aromatic amide;
isoxazoles;
monocarboxylic acid amide;
morpholines;
resorcinols		angiogenesis inhibitor;
antineoplastic agent;
Hsp90 inhibitor		201720205.3low000030
rvx 208
3
201720205.3low000030
bmn 673
3
201720205.3low000030
SubstanceStudiesClassesRolesFirst YearLast YearAverage AgeRelationship StrengthTrialspre-19901990's2000's2010'spost-2020
alpha-hydroxyglutarate
6
2-hydroxydicarboxylic acid;
dicarboxylic fatty acid		metabolite;
mouse metabolite		201320178.8low000060
tyrosine
1
amino acid zwitterion;
erythrose 4-phosphate/phosphoenolpyruvate family amino acid;
L-alpha-amino acid;
proteinogenic amino acid;
tyrosine		EC 1.3.1.43 (arogenate dehydrogenase) inhibitor;
fundamental metabolite;
micronutrient;
nutraceutical		202120213.0low000001
glutamic acid
1
glutamic acid;
glutamine family amino acid;
L-alpha-amino acid;
proteinogenic amino acid		Escherichia coli metabolite;
ferroptosis inducer;
micronutrient;
mouse metabolite;
neurotransmitter;
nutraceutical		202020204.0low000010
nadp
1
201520159.0low000010
agi-6780
1
2013201311.0low000010
ConditionIndicatedStudiesFirst YearLast YearAverage AgeRelationship StrengthTrialspre-19901990's2000's2010'spost-2020
Acute Myelogenous Leukemia0
2
201320179.0low000020
Astrocytoma, Grade IV0
1
201520159.0low000010
Benign Neoplasms, Brain0
4
201420207.0low000040
Brain Neoplasms0
4
201420207.0low000040
Carcinogenesis0
1
201820186.0low000010
Cell Transformation, Neoplastic0
3
2013201610.0low000030
Chondrosarcoma0
1
201520159.0low000010
Congenital Zika Syndrome0
1
202020204.0low000010
Disease Models, Animal0
2
202020204.0low000020
Glial Cell Tumors0
10
201320236.9high000082
Glioblastoma0
1
201520159.0low000010
Glioma0
10
201320236.9high000082
Leucocythaemia0
1
2013201311.0low000010
Leukemia0
1
2013201311.0low000010
Leukemia, Myeloid, Acute0
2
201320179.0low000020
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

Dosage (1)

ArticleYear
Discovery of the First Potent Inhibitors of Mutant IDH1 That Lower Tumor 2-HG in Vivo.
ACS medicinal chemistry letters, , Oct-11, Volume: 3, Issue:10		2012