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Compile Data Set for Download or QSAR

Found 139 hits Enz. Inhib. hit(s) with Target = 'Nuclear receptor subfamily 1 group I member 3'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50030476
PNG
(CHEMBL458603)
Show SMILES Clc1ccc(cc1)-c1nc2sccn2c1\C=N\OCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H12Cl3N3OS/c20-14-4-2-13(3-5-14)18-17(25-7-8-27-19(25)24-18)10-23-26-11-12-1-6-15(21)16(22)9-12/h1-10H,11H2/b23-10+
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n/an/an/an/a 20n/an/an/an/a



Palacky University in Olomouc

Curated by ChEMBL


Assay Description
Agonist activity at CAR LBD (108 to 348 residues) expressed in human HepG2 cells assessed as receptor binding to PGC1alpha by lanthascreenTR-FRET coa...


J Med Chem 59: 4601-10 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01891
BindingDB Entry DOI: 10.7270/Q2D220JZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50030476
PNG
(CHEMBL458603)
Show SMILES Clc1ccc(cc1)-c1nc2sccn2c1\C=N\OCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H12Cl3N3OS/c20-14-4-2-13(3-5-14)18-17(25-7-8-27-19(25)24-18)10-23-26-11-12-1-6-15(21)16(22)9-12/h1-10H,11H2/b23-10+
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n/an/an/an/a 49n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at Polyhistidine-tagged human CAR LBD expressed in Escherichia coli by FRET-based assay


J Med Chem 62: 2112-2126 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01848
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50030476
PNG
(CHEMBL458603)
Show SMILES Clc1ccc(cc1)-c1nc2sccn2c1\C=N\OCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H12Cl3N3OS/c20-14-4-2-13(3-5-14)18-17(25-7-8-27-19(25)24-18)10-23-26-11-12-1-6-15(21)16(22)9-12/h1-10H,11H2/b23-10+
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n/an/an/an/a 49n/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at Polyhistidine-tagged human CAR LBD expressed in Escherichia coli by FRET-based assay


J Med Chem 62: 2112-2126 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01848
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50030476
PNG
(CHEMBL458603)
Show SMILES Clc1ccc(cc1)-c1nc2sccn2c1\C=N\OCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H12Cl3N3OS/c20-14-4-2-13(3-5-14)18-17(25-7-8-27-19(25)24-18)10-23-26-11-12-1-6-15(21)16(22)9-12/h1-10H,11H2/b23-10+
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n/an/an/an/a 75n/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Agonist activity at human CAR expressed in HEK293 cells by luciferase reporter gene assay


Bioorg Med Chem Lett 24: 5265-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.053
BindingDB Entry DOI: 10.7270/Q2S46TKZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50513519
PNG
(CHEMBL4563092)
Show SMILES Fc1ccc(cc1)-c1nc2sccn2c1CNCCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C20H16Cl2FN3S/c21-16-6-1-13(11-17(16)22)7-8-24-12-18-19(14-2-4-15(23)5-3-14)25-20-26(18)9-10-27-20/h1-6,9-11,24H,7-8,12H2
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n/an/an/an/a 150n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Agonist activity at human constitutive androstane receptor expressed in HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by One-Glo luciferase r...


Eur J Med Chem 179: 84-99 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.031
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50513496
PNG
(CHEMBL4438442)
Show SMILES Clc1ccc(cc1)-c1nc2sccn2c1COCCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C20H15Cl3N2OS/c21-15-4-2-14(3-5-15)19-18(25-8-10-27-20(25)24-19)12-26-9-7-13-1-6-16(22)17(23)11-13/h1-6,8,10-11H,7,9,12H2
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n/an/an/an/a 190n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Agonist activity at human constitutive androstane receptor expressed in HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by One-Glo luciferase r...


Eur J Med Chem 179: 84-99 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.031
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50513505
PNG
(CHEMBL4442038)
Show SMILES Clc1ccc(CCNCc2c(nc3sccn23)-c2ccccc2)cc1Cl
Show InChI InChI=1S/C20H17Cl2N3S/c21-16-7-6-14(12-17(16)22)8-9-23-13-18-19(15-4-2-1-3-5-15)24-20-25(18)10-11-26-20/h1-7,10-12,23H,8-9,13H2
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n/an/an/an/a 240n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Agonist activity at human constitutive androstane receptor expressed in HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by One-Glo luciferase r...


Eur J Med Chem 179: 84-99 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.031
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50525521
PNG
(CHEMBL4465050)
Show SMILES Clc1ccc(CO\N=C\c2c(nc3occn23)-c2ccc3ccccc3c2)cc1Cl
Show InChI InChI=1S/C23H15Cl2N3O2/c24-19-8-5-15(11-20(19)25)14-30-26-13-21-22(27-23-28(21)9-10-29-23)18-7-6-16-3-1-2-4-17(16)12-18/h1-13H,14H2/b26-13+
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n/an/an/an/a 370n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Agonist activity at human CAR transfected in human HepG2 cells cotransfected with CYP2B6 incubated for 23 hrs by luciferase reported gene assay


ACS Med Chem Lett 10: 1039-1044 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00079
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50525529
PNG
(CHEMBL4454940)
Show SMILES Clc1ccc(CO\N=C\c2c(nc3sccn23)-c2ccc3ccccc3c2)cc1Cl
Show InChI InChI=1S/C23H15Cl2N3OS/c24-19-8-5-15(11-20(19)25)14-29-26-13-21-22(27-23-28(21)9-10-30-23)18-7-6-16-3-1-2-4-17(16)12-18/h1-13H,14H2/b26-13+
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n/an/an/an/a 380n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Agonist activity at human CAR transfected in human HepG2 cells cotransfected with CYP2B6 incubated for 23 hrs by luciferase reported gene assay


ACS Med Chem Lett 10: 1039-1044 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00079
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50513490
PNG
(CHEMBL4527619)
Show SMILES Clc1ccc(cc1)-c1nc2sccn2c1CNCCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C20H16Cl3N3S/c21-15-4-2-14(3-5-15)19-18(26-9-10-27-20(26)25-19)12-24-8-7-13-1-6-16(22)17(23)11-13/h1-6,9-11,24H,7-8,12H2
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n/an/an/an/a 400n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Agonist activity at human constitutive androstane receptor expressed in HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by One-Glo luciferase r...


Eur J Med Chem 179: 84-99 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.031
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50525520
PNG
(CHEMBL4439746)
Show SMILES Clc1ccc(cc1)-c1nc2occn2c1\C=N\OCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H12Cl3N3O2/c20-14-4-2-13(3-5-14)18-17(25-7-8-26-19(25)24-18)10-23-27-11-12-1-6-15(21)16(22)9-12/h1-10H,11H2/b23-10+
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n/an/an/an/a 410n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Agonist activity at human CAR transfected in human HepG2 cells cotransfected with CYP2B6 incubated for 23 hrs by luciferase reported gene assay


ACS Med Chem Lett 10: 1039-1044 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00079
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50513516
PNG
(CHEMBL4437007)
Show SMILES Cc1ccc(cc1)-c1nc2sccn2c1CNCCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C21H19Cl2N3S/c1-14-2-5-16(6-3-14)20-19(26-10-11-27-21(26)25-20)13-24-9-8-15-4-7-17(22)18(23)12-15/h2-7,10-12,24H,8-9,13H2,1H3
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n/an/an/an/a 440n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Agonist activity at human constitutive androstane receptor expressed in HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by One-Glo luciferase r...


Eur J Med Chem 179: 84-99 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.031
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50513503
PNG
(CHEMBL4442397)
Show SMILES Clc1ccc(cc1)-c1nc2sccn2c1CNC1Cc2ccccc2C1
Show InChI InChI=1S/C21H18ClN3S/c22-17-7-5-14(6-8-17)20-19(25-9-10-26-21(25)24-20)13-23-18-11-15-3-1-2-4-16(15)12-18/h1-10,18,23H,11-13H2
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n/an/an/an/a 460n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Agonist activity at human constitutive androstane receptor expressed in HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by One-Glo luciferase r...


Eur J Med Chem 179: 84-99 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.031
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50525523
PNG
(CHEMBL4449508)
Show SMILES FC(F)(F)c1ccc(CO\N=C\c2c(nc3occn23)-c2ccc3ccccc3c2)cc1
Show InChI InChI=1S/C24H16F3N3O2/c25-24(26,27)20-9-5-16(6-10-20)15-32-28-14-21-22(29-23-30(21)11-12-31-23)19-8-7-17-3-1-2-4-18(17)13-19/h1-14H,15H2/b28-14+
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n/an/an/an/a 470n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Agonist activity at human CAR transfected in human HepG2 cells cotransfected with CYP2B6 incubated for 23 hrs by luciferase reported gene assay


ACS Med Chem Lett 10: 1039-1044 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00079
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50525525
PNG
(CHEMBL4562469)
Show SMILES Clc1ccc(CO\N=C\c2c(nc3sccn23)-c2ccc(Br)cc2)cc1Cl
Show InChI InChI=1S/C19H12BrCl2N3OS/c20-14-4-2-13(3-5-14)18-17(25-7-8-27-19(25)24-18)10-23-26-11-12-1-6-15(21)16(22)9-12/h1-10H,11H2/b23-10+
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n/an/an/an/a 480n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Agonist activity at human CAR transfected in human HepG2 cells cotransfected with CYP2B6 incubated for 23 hrs by luciferase reported gene assay


ACS Med Chem Lett 10: 1039-1044 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00079
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50525536
PNG
(CHEMBL4463067)
Show SMILES COc1ccc(cc1)-c1nc2sccn2c1\C=N\OCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C20H15Cl2N3O2S/c1-26-15-5-3-14(4-6-15)19-18(25-8-9-28-20(25)24-19)11-23-27-12-13-2-7-16(21)17(22)10-13/h2-11H,12H2,1H3/b23-11+
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n/an/an/an/a 490n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Agonist activity at human CAR transfected in human HepG2 cells cotransfected with CYP2B6 incubated for 23 hrs by luciferase reported gene assay


ACS Med Chem Lett 10: 1039-1044 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00079
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50525544
PNG
(CHEMBL4452961)
Show SMILES Cc1ccc(cc1)-c1nc2sccn2c1\C=N\OCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C20H15Cl2N3OS/c1-13-2-5-15(6-3-13)19-18(25-8-9-27-20(25)24-19)11-23-26-12-14-4-7-16(21)17(22)10-14/h2-11H,12H2,1H3/b23-11+
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n/an/an/an/a 490n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Agonist activity at human CAR transfected in human HepG2 cells cotransfected with CYP2B6 incubated for 23 hrs by luciferase reported gene assay


ACS Med Chem Lett 10: 1039-1044 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00079
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50030476
PNG
(CHEMBL458603)
Show SMILES Clc1ccc(cc1)-c1nc2sccn2c1\C=N\OCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H12Cl3N3OS/c20-14-4-2-13(3-5-14)18-17(25-7-8-27-19(25)24-18)10-23-26-11-12-1-6-15(21)16(22)9-12/h1-10H,11H2/b23-10+
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n/an/an/an/a 510n/an/an/an/a



Palacky University in Olomouc

Curated by ChEMBL


Assay Description
Agonist activity at human CAR3 expressed in African green monkey COS-1 cells cotransfected with RXRalpha after 24 hrs by CYP2B6-luciferase reporter g...


J Med Chem 59: 4601-10 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01891
BindingDB Entry DOI: 10.7270/Q2D220JZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50513517
PNG
(CHEMBL4577011)
Show SMILES Clc1ccc(CCNCc2c(nc3sccn23)-c2ccc(Br)cc2)cc1Cl
Show InChI InChI=1S/C20H16BrCl2N3S/c21-15-4-2-14(3-5-15)19-18(26-9-10-27-20(26)25-19)12-24-8-7-13-1-6-16(22)17(23)11-13/h1-6,9-11,24H,7-8,12H2
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n/an/an/an/a 560n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Agonist activity at human constitutive androstane receptor expressed in HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by One-Glo luciferase r...


Eur J Med Chem 179: 84-99 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.031
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50030476
PNG
(CHEMBL458603)
Show SMILES Clc1ccc(cc1)-c1nc2sccn2c1\C=N\OCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H12Cl3N3OS/c20-14-4-2-13(3-5-14)18-17(25-7-8-27-19(25)24-18)10-23-26-11-12-1-6-15(21)16(22)9-12/h1-10H,11H2/b23-10+
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n/an/an/an/a 570n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Agonist activity at human constitutive androstane receptor expressed in HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by One-Glo luciferase r...


Eur J Med Chem 179: 84-99 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.031
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50525538
PNG
(CHEMBL4457645)
Show SMILES Clc1ccc(CO\N=C\c2c(nc3sccn23)-c2ccccc2)cc1Cl
Show InChI InChI=1S/C19H13Cl2N3OS/c20-15-7-6-13(10-16(15)21)12-25-22-11-17-18(14-4-2-1-3-5-14)23-19-24(17)8-9-26-19/h1-11H,12H2/b22-11+
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n/an/an/an/a 580n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Agonist activity at human CAR transfected in human HepG2 cells cotransfected with CYP2B6 incubated for 23 hrs by luciferase reported gene assay


ACS Med Chem Lett 10: 1039-1044 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00079
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50525539
PNG
(CHEMBL4469650)
Show SMILES CC(C)c1ccc(cc1)-c1nc2sccn2c1\C=N\OCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C22H19Cl2N3OS/c1-14(2)16-4-6-17(7-5-16)21-20(27-9-10-29-22(27)26-21)12-25-28-13-15-3-8-18(23)19(24)11-15/h3-12,14H,13H2,1-2H3/b25-12+
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n/an/an/an/a 590n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Agonist activity at human CAR transfected in human HepG2 cells cotransfected with CYP2B6 incubated for 23 hrs by luciferase reported gene assay


ACS Med Chem Lett 10: 1039-1044 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00079
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50030476
PNG
(CHEMBL458603)
Show SMILES Clc1ccc(cc1)-c1nc2sccn2c1\C=N\OCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H12Cl3N3OS/c20-14-4-2-13(3-5-14)18-17(25-7-8-27-19(25)24-18)10-23-26-11-12-1-6-15(21)16(22)9-12/h1-10H,11H2/b23-10+
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n/an/an/an/a 620n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Agonist activity at human CAR transfected in human HepG2 cells cotransfected with CYP2B6 incubated for 23 hrs by luciferase reported gene assay


ACS Med Chem Lett 10: 1039-1044 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00079
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50513498
PNG
(CHEMBL4522917)
Show SMILES Clc1ccc(CCNCc2c(nc3sccn23)-c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C20H17Cl2N3S/c21-16-5-1-14(2-6-16)9-10-23-13-18-19(15-3-7-17(22)8-4-15)24-20-25(18)11-12-26-20/h1-8,11-12,23H,9-10,13H2
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n/an/an/an/a 650n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Agonist activity at human constitutive androstane receptor expressed in HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by One-Glo luciferase r...


Eur J Med Chem 179: 84-99 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.031
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50513509
PNG
(CHEMBL4473295)
Show SMILES C(NC1Cc2ccccc2C1)c1c(nc2occn12)-c1ccc2ccccc2c1
Show InChI InChI=1S/C25H21N3O/c1-2-6-18-13-21(10-9-17(18)5-1)24-23(28-11-12-29-25(28)27-24)16-26-22-14-19-7-3-4-8-20(19)15-22/h1-13,22,26H,14-16H2
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n/an/an/an/a 660n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Agonist activity at human constitutive androstane receptor expressed in HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by One-Glo luciferase r...


Eur J Med Chem 179: 84-99 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.031
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50525524
PNG
(CHEMBL4565112)
Show SMILES Fc1ccc(cc1)-c1nc2sccn2c1\C=N\OCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H12Cl2FN3OS/c20-15-6-1-12(9-16(15)21)11-26-23-10-17-18(13-2-4-14(22)5-3-13)24-19-25(17)7-8-27-19/h1-10H,11H2/b23-10+
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n/an/an/an/a 670n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Agonist activity at human CAR transfected in human HepG2 cells cotransfected with CYP2B6 incubated for 23 hrs by luciferase reported gene assay


ACS Med Chem Lett 10: 1039-1044 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00079
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50513506
PNG
(CHEMBL4574159)
Show SMILES COc1ccc(cc1)-c1nc2sccn2c1CNCCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C21H19Cl2N3OS/c1-27-16-5-3-15(4-6-16)20-19(26-10-11-28-21(26)25-20)13-24-9-8-14-2-7-17(22)18(23)12-14/h2-7,10-12,24H,8-9,13H2,1H3
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n/an/an/an/a 670n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Agonist activity at human constitutive androstane receptor expressed in HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by One-Glo luciferase r...


Eur J Med Chem 179: 84-99 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.031
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50185306
PNG
(CHEMBL3823873)
Show SMILES COc1cccc(c1)-c1nc2ccccc2c(=S)[nH]1
Show InChI InChI=1S/C15H12N2OS/c1-18-11-6-4-5-10(9-11)14-16-13-8-3-2-7-12(13)15(19)17-14/h2-9H,1H3,(H,16,17,19)
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n/an/an/an/a 690n/an/an/an/a



Palacky University in Olomouc

Curated by ChEMBL


Assay Description
Agonist activity at CAR LBD (108 to 348 residues) expressed in human HepG2 cells assessed as receptor binding to PGC1alpha by lanthascreenTR-FRET coa...


J Med Chem 59: 4601-10 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01891
BindingDB Entry DOI: 10.7270/Q2D220JZ
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50513501
PNG
(CHEMBL4449535)
Show SMILES Clc1ccc(cc1)-c1nc2sccn2c1CNCCc1ccccc1
Show InChI InChI=1S/C20H18ClN3S/c21-17-8-6-16(7-9-17)19-18(24-12-13-25-20(24)23-19)14-22-11-10-15-4-2-1-3-5-15/h1-9,12-13,22H,10-11,14H2
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n/an/an/an/a 740n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Agonist activity at human constitutive androstane receptor expressed in HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by One-Glo luciferase r...


Eur J Med Chem 179: 84-99 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.031
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50525522
PNG
(CHEMBL4576432)
Show SMILES C(O\N=C\c1c(nc2occn12)-c1ccc2ccccc2c1)c1ccccc1
Show InChI InChI=1S/C23H17N3O2/c1-2-6-17(7-3-1)16-28-24-15-21-22(25-23-26(21)12-13-27-23)20-11-10-18-8-4-5-9-19(18)14-20/h1-15H,16H2/b24-15+
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n/an/an/an/a 840n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Agonist activity at human CAR transfected in human HepG2 cells cotransfected with CYP2B6 incubated for 23 hrs by luciferase reported gene assay


ACS Med Chem Lett 10: 1039-1044 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00079
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50525526
PNG
(CHEMBL4452491)
Show SMILES FC(F)(F)c1ccc(cc1)-c1nc2sccn2c1\C=N\OCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C20H12Cl2F3N3OS/c21-15-6-1-12(9-16(15)22)11-29-26-10-17-18(27-19-28(17)7-8-30-19)13-2-4-14(5-3-13)20(23,24)25/h1-10H,11H2/b26-10+
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n/an/an/an/a 880n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Agonist activity at human CAR transfected in human HepG2 cells cotransfected with CYP2B6 incubated for 23 hrs by luciferase reported gene assay


ACS Med Chem Lett 10: 1039-1044 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00079
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50513520
PNG
(CHEMBL4474143)
Show SMILES Clc1ccc(cc1)-c1nc2ncccn2c1CNCCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C21H17Cl3N4/c22-16-5-3-15(4-6-16)20-19(28-11-1-9-26-21(28)27-20)13-25-10-8-14-2-7-17(23)18(24)12-14/h1-7,9,11-12,25H,8,10,13H2
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n/an/an/an/a 920n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Agonist activity at human constitutive androstane receptor expressed in HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by One-Glo luciferase r...


Eur J Med Chem 179: 84-99 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.031
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50513510
PNG
(CHEMBL4453764)
Show SMILES Clc1cccc(c1)-c1nc2sccn2c1CNCCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C20H16Cl3N3S/c21-15-3-1-2-14(11-15)19-18(26-8-9-27-20(26)25-19)12-24-7-6-13-4-5-16(22)17(23)10-13/h1-5,8-11,24H,6-7,12H2
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n/an/an/an/a 930n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Agonist activity at human constitutive androstane receptor expressed in HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by One-Glo luciferase r...


Eur J Med Chem 179: 84-99 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.031
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50525540
PNG
(CHEMBL4445350)
Show SMILES Clc1ccc(CO\N=C\c2c(nc3sccn23)-c2cccc3ccccc23)cc1Cl
Show InChI InChI=1S/C23H15Cl2N3OS/c24-19-9-8-15(12-20(19)25)14-29-26-13-21-22(27-23-28(21)10-11-30-23)18-7-3-5-16-4-1-2-6-17(16)18/h1-13H,14H2/b26-13+
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n/an/an/an/a 940n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Agonist activity at human CAR transfected in human HepG2 cells cotransfected with CYP2B6 incubated for 23 hrs by luciferase reported gene assay


ACS Med Chem Lett 10: 1039-1044 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00079
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50525532
PNG
(CHEMBL4580898)
Show SMILES C1C(Cc2ccccc12)O\N=C\c1c(nc2occn12)-c1ccc2ccccc2c1
Show InChI InChI=1S/C25H19N3O2/c1-2-6-18-13-21(10-9-17(18)5-1)24-23(28-11-12-29-25(28)27-24)16-26-30-22-14-19-7-3-4-8-20(19)15-22/h1-13,16,22H,14-15H2/b26-16+
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n/an/an/an/a 980n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Agonist activity at human CAR transfected in human HepG2 cells cotransfected with CYP2B6 incubated for 23 hrs by luciferase reported gene assay


ACS Med Chem Lett 10: 1039-1044 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00079
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50525531
PNG
(CHEMBL4456609)
Show SMILES Clc1ccc(CO\N=C\c2c(nc3occn23)-c2ccc3ccccc3c2)cc1
Show InChI InChI=1S/C23H16ClN3O2/c24-20-9-5-16(6-10-20)15-29-25-14-21-22(26-23-27(21)11-12-28-23)19-8-7-17-3-1-2-4-18(17)13-19/h1-14H,15H2/b25-14+
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n/an/an/an/a 990n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Agonist activity at human CAR transfected in human HepG2 cells cotransfected with CYP2B6 incubated for 23 hrs by luciferase reported gene assay


ACS Med Chem Lett 10: 1039-1044 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00079
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50525545
PNG
(CHEMBL4450328)
Show SMILES Clc1ccccc1CO\N=C\c1c(nc2occn12)-c1ccc2ccccc2c1
Show InChI InChI=1S/C23H16ClN3O2/c24-20-8-4-3-7-19(20)15-29-25-14-21-22(26-23-27(21)11-12-28-23)18-10-9-16-5-1-2-6-17(16)13-18/h1-14H,15H2/b25-14+
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n/an/an/an/a 1.10E+3n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Agonist activity at human CAR transfected in human HepG2 cells cotransfected with CYP2B6 incubated for 23 hrs by luciferase reported gene assay


ACS Med Chem Lett 10: 1039-1044 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00079
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50513512
PNG
(CHEMBL4445221)
Show SMILES CN(CCc1ccc(Cl)c(Cl)c1)Cc1c(nc2sccn12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C21H18Cl3N3S/c1-26(9-8-14-2-7-17(23)18(24)12-14)13-19-20(15-3-5-16(22)6-4-15)25-21-27(19)10-11-28-21/h2-7,10-12H,8-9,13H2,1H3
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n/an/an/an/a 1.10E+3n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Agonist activity at human constitutive androstane receptor expressed in HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by One-Glo luciferase r...


Eur J Med Chem 179: 84-99 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.031
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50513495
PNG
(CHEMBL4472932)
Show SMILES Clc1ccc(cc1)-c1nc2sccn2c1C(=O)NCCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C20H14Cl3N3OS/c21-14-4-2-13(3-5-14)17-18(26-9-10-28-20(26)25-17)19(27)24-8-7-12-1-6-15(22)16(23)11-12/h1-6,9-11H,7-8H2,(H,24,27)
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n/an/an/an/a 1.10E+3n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Agonist activity at human constitutive androstane receptor expressed in HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by One-Glo luciferase r...


Eur J Med Chem 179: 84-99 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.031
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50525537
PNG
(CHEMBL4466018)
Show SMILES Clc1cccc(c1)-c1nc2sccn2c1\C=N\OCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H12Cl3N3OS/c20-14-3-1-2-13(9-14)18-17(25-6-7-27-19(25)24-18)10-23-26-11-12-4-5-15(21)16(22)8-12/h1-10H,11H2/b23-10+
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n/an/an/an/a 1.10E+3n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Agonist activity at human CAR transfected in human HepG2 cells cotransfected with CYP2B6 incubated for 23 hrs by luciferase reported gene assay


ACS Med Chem Lett 10: 1039-1044 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00079
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50513497
PNG
(CHEMBL4436336)
Show SMILES Clc1ccc(cc1)-c1nc2occn2c1CNCCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C20H16Cl3N3O/c21-15-4-2-14(3-5-15)19-18(26-9-10-27-20(26)25-19)12-24-8-7-13-1-6-16(22)17(23)11-13/h1-6,9-11,24H,7-8,12H2
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n/an/an/an/a 1.30E+3n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Agonist activity at human constitutive androstane receptor expressed in HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by One-Glo luciferase r...


Eur J Med Chem 179: 84-99 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.031
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50513511
PNG
(CHEMBL4447739)
Show SMILES Clc1ccc(CCNCc2c(nc3sccn23)-c2ccc(cc2)C#N)cc1Cl
Show InChI InChI=1S/C21H16Cl2N4S/c22-17-6-3-14(11-18(17)23)7-8-25-13-19-20(26-21-27(19)9-10-28-21)16-4-1-15(12-24)2-5-16/h1-6,9-11,25H,7-8,13H2
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n/an/an/an/a 1.50E+3n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Agonist activity at human constitutive androstane receptor expressed in HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by One-Glo luciferase r...


Eur J Med Chem 179: 84-99 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.031
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50525519
PNG
(CHEMBL4446628)
Show SMILES Clc1ccc(CO\N=C\c2c(nc3occn23)-c2ccc3ccccc3c2)c(Cl)c1
Show InChI InChI=1S/C23H15Cl2N3O2/c24-19-8-7-18(20(25)12-19)14-30-26-13-21-22(27-23-28(21)9-10-29-23)17-6-5-15-3-1-2-4-16(15)11-17/h1-13H,14H2/b26-13+
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n/an/an/an/a 1.50E+3n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Agonist activity at human CAR transfected in human HepG2 cells cotransfected with CYP2B6 incubated for 23 hrs by luciferase reported gene assay


ACS Med Chem Lett 10: 1039-1044 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00079
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50513508
PNG
(CHEMBL4472873)
Show SMILES Clc1ccc(CCNCc2c(nc3sccn23)-c2ccc3ccccc3c2)cc1Cl
Show InChI InChI=1S/C24H19Cl2N3S/c25-20-8-5-16(13-21(20)26)9-10-27-15-22-23(28-24-29(22)11-12-30-24)19-7-6-17-3-1-2-4-18(17)14-19/h1-8,11-14,27H,9-10,15H2
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n/an/an/an/a 1.50E+3n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Agonist activity at human constitutive androstane receptor expressed in HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by One-Glo luciferase r...


Eur J Med Chem 179: 84-99 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.031
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50513518
PNG
(CHEMBL4562906)
Show SMILES C(NC1Cc2ccccc2C1)c1c(nc2sccn12)-c1ccc2ccccc2c1
Show InChI InChI=1S/C25H21N3S/c1-2-6-18-13-21(10-9-17(18)5-1)24-23(28-11-12-29-25(28)27-24)16-26-22-14-19-7-3-4-8-20(19)15-22/h1-13,22,26H,14-16H2
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n/an/an/an/a 1.60E+3n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Agonist activity at human constitutive androstane receptor expressed in HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by One-Glo luciferase r...


Eur J Med Chem 179: 84-99 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.031
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50525533
PNG
(CHEMBL4471586)
Show SMILES Fc1c(F)c(F)c(CO\N=C\c2c(nc3occn23)-c2ccc3ccccc3c2)c(F)c1F
Show InChI InChI=1S/C23H12F5N3O2/c24-17-15(18(25)20(27)21(28)19(17)26)11-33-29-10-16-22(30-23-31(16)7-8-32-23)14-6-5-12-3-1-2-4-13(12)9-14/h1-10H,11H2/b29-10+
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n/an/an/an/a 1.70E+3n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Agonist activity at human CAR transfected in human HepG2 cells cotransfected with CYP2B6 incubated for 23 hrs by luciferase reported gene assay


ACS Med Chem Lett 10: 1039-1044 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00079
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50513493
PNG
(CHEMBL4441211)
Show SMILES C(Cc1ccccc1)NCc1c(nc2sccn12)-c1ccc2ccccc2c1
Show InChI InChI=1S/C24H21N3S/c1-2-6-18(7-3-1)12-13-25-17-22-23(26-24-27(22)14-15-28-24)21-11-10-19-8-4-5-9-20(19)16-21/h1-11,14-16,25H,12-13,17H2
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n/an/an/an/a 1.90E+3n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Agonist activity at human constitutive androstane receptor expressed in HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by One-Glo luciferase r...


Eur J Med Chem 179: 84-99 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.031
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50185307
PNG
(CHEMBL3822473)
Show SMILES COc1cccc(c1)-c1nc(OC)c2ccccc2n1
Show InChI InChI=1S/C16H14N2O2/c1-19-12-7-5-6-11(10-12)15-17-14-9-4-3-8-13(14)16(18-15)20-2/h3-10H,1-2H3
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Article
PubMed
n/an/an/an/a 2.07E+3n/an/an/an/a



Palacky University in Olomouc

Curated by ChEMBL


Assay Description
Agonist activity at CAR LBD (108 to 348 residues) expressed in human HepG2 cells assessed as receptor binding to PGC1alpha by lanthascreenTR-FRET coa...


J Med Chem 59: 4601-10 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01891
BindingDB Entry DOI: 10.7270/Q2D220JZ
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50513521
PNG
(CHEMBL4574886)
Show SMILES FC(F)(F)c1ccc(cc1)-c1nc2sccn2c1CNCCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C21H16Cl2F3N3S/c22-16-6-1-13(11-17(16)23)7-8-27-12-18-19(28-20-29(18)9-10-30-20)14-2-4-15(5-3-14)21(24,25)26/h1-6,9-11,27H,7-8,12H2
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n/an/an/an/a 2.10E+3n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Agonist activity at human constitutive androstane receptor expressed in HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by One-Glo luciferase r...


Eur J Med Chem 179: 84-99 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.031
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens (Human))
BDBM50513499
PNG
(CHEMBL4568159)
Show SMILES Fc1ccc(CCNCc2c(nc3sccn23)-c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C20H17ClFN3S/c21-16-5-3-15(4-6-16)19-18(25-11-12-26-20(25)24-19)13-23-10-9-14-1-7-17(22)8-2-14/h1-8,11-12,23H,9-10,13H2
PDB
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n/an/an/an/a 2.10E+3n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Agonist activity at human constitutive androstane receptor expressed in HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by One-Glo luciferase r...


Eur J Med Chem 179: 84-99 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.031
More data for this
Ligand-Target Pair
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