Compile Data Set for Download or QSAR

PubMed code 31729873

Found 43 hits of Enzyme Inhibition Constant Data   

TargetNuclear receptor ROR-gamma(Homo sapiens (Human))
Global Discovery Chemistry

Curated by ChEMBL
LigandPNGBDBM50506051(CHEMBL4587988)
Show SMILES Cc1c(nc(-c2ccc(Cl)o2)n1-c1c(Cl)ccc(N2CC(C2)C(N)=O)c1Cl)C(F)(F)F
Show InChI InChI=1S/C19H14Cl3F3N4O2/c1-8-16(19(23,24)25)27-18(12-4-5-13(21)31-12)29(8)15-10(20)2-3-11(14(15)22)28-6-9(7-28)17(26)30/h2-5,9H,6-7H2,1H3,(H2,26,30)
Affinity DataIC50: 2nMAssay Description:Displacement of RIP140 cofactor peptide from human His6-tagged RORgammat LBD (264 to 518 residues) by TR-FRET assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetNuclear receptor ROR-gamma(Homo sapiens (Human))
Global Discovery Chemistry

Curated by ChEMBL
LigandPNGBDBM50506053(CHEMBL4562740)
Show SMILES Cc1c(nc(-c2ccc(Cl)o2)n1-c1c(Cl)cccc1Cl)C(F)(F)F
Show InChI InChI=1S/C15H8Cl3F3N2O/c1-7-13(15(19,20)21)22-14(10-5-6-11(18)24-10)23(7)12-8(16)3-2-4-9(12)17/h2-6H,1H3
Affinity DataIC50: 4nMAssay Description:Displacement of RIP140 cofactor peptide from human His6-tagged RORgammat LBD (264 to 518 residues) by TR-FRET assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetNuclear receptor ROR-gamma(Homo sapiens (Human))
Global Discovery Chemistry

Curated by ChEMBL
LigandPNGBDBM50506050(CHEMBL4580481)
Show SMILES CC(C)Cc1nc(-c2ccco2)n(c1C)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C18H18Cl2N2O/c1-11(2)10-15-12(3)22(17-13(19)6-4-7-14(17)20)18(21-15)16-8-5-9-23-16/h4-9,11H,10H2,1-3H3
Affinity DataIC50: 4nMAssay Description:Displacement of RIP140 cofactor peptide from human His6-tagged RORgammat LBD (264 to 518 residues) by TR-FRET assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetNuclear receptor ROR-gamma(Homo sapiens (Human))
Global Discovery Chemistry

Curated by ChEMBL
LigandPNGBDBM50506052(CHEMBL4446191)
Show SMILES CC(C)Cc1nc(-c2ccc(Cl)o2)n(c1C)-c1c(Cl)ccc(N2CC(C2)C(O)=O)c1Cl
Show InChI InChI=1S/C22H22Cl3N3O3/c1-11(2)8-15-12(3)28(21(26-15)17-6-7-18(24)31-17)20-14(23)4-5-16(19(20)25)27-9-13(10-27)22(29)30/h4-7,11,13H,8-10H2,1-3H3,(H,29,30)
Affinity DataIC50: 4nMAssay Description:Displacement of RIP140 cofactor peptide from human His6-tagged RORgammat LBD (264 to 518 residues) by TR-FRET assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetNuclear receptor ROR-gamma(Homo sapiens (Human))
Global Discovery Chemistry

Curated by ChEMBL
LigandPNGBDBM50506049(CHEMBL4466072)
Show SMILES Cc1c(nc(-c2ccc(Cl)o2)n1-c1c(Cl)ccc(NCC(C)(C)C(O)=O)c1Cl)C1(CC1)C(F)(F)F
Show InChI InChI=1S/C23H21Cl3F3N3O3/c1-11-18(22(8-9-22)23(27,28)29)31-19(14-6-7-15(25)35-14)32(11)17-12(24)4-5-13(16(17)26)30-10-21(2,3)20(33)34/h4-7,30H,8-10H2,1-3H3,(H,33,34)
Affinity DataIC50: 5nMAssay Description:Displacement of RIP140 cofactor peptide from human His6-tagged RORgammat LBD (264 to 518 residues) by TR-FRET assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetNuclear receptor ROR-gamma(Homo sapiens (Human))
Global Discovery Chemistry

Curated by ChEMBL
LigandPNGBDBM50506056(CHEMBL4554462)
Show SMILES Cc1c(Cc2ccccc2)nc(-c2ccco2)n1-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C21H16Cl2N2O/c1-14-18(13-15-7-3-2-4-8-15)24-21(19-11-6-12-26-19)25(14)20-16(22)9-5-10-17(20)23/h2-12H,13H2,1H3
Affinity DataIC50: 5nMAssay Description:Displacement of RIP140 cofactor peptide from human His6-tagged RORgammat LBD (264 to 518 residues) by TR-FRET assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetNuclear receptor ROR-gamma(Homo sapiens (Human))
Global Discovery Chemistry

Curated by ChEMBL
LigandPNGBDBM50506048(CHEMBL4513808)
Show SMILES Cc1c(nc(C2CC2)n1-c1c(Cl)ccc(N2CC3(CC(C3)C(O)=O)C2)c1Cl)C1(CC1)C(F)(F)F
Show InChI InChI=1S/C24H24Cl2F3N3O2/c1-12-19(23(6-7-23)24(27,28)29)30-20(13-2-3-13)32(12)18-15(25)4-5-16(17(18)26)31-10-22(11-31)8-14(9-22)21(33)34/h4-5,13-14H,2-3,6-11H2,1H3,(H,33,34)
Affinity DataIC50: 5nMAssay Description:Displacement of RIP140 cofactor peptide from human His6-tagged RORgammat LBD (264 to 518 residues) by TR-FRET assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetNuclear receptor ROR-gamma(Homo sapiens (Human))
Global Discovery Chemistry

Curated by ChEMBL
LigandPNGBDBM50506057(CHEMBL4444848)
Show SMILES Cc1c(nc(-c2ccc(Cl)o2)n1-c1c(Cl)ccc(N2CC(CC(O)=O)C2)c1Cl)C(F)(F)F
Show InChI InChI=1S/C20H15Cl3F3N3O3/c1-9-18(20(24,25)26)27-19(13-4-5-14(22)32-13)29(9)17-11(21)2-3-12(16(17)23)28-7-10(8-28)6-15(30)31/h2-5,10H,6-8H2,1H3,(H,30,31)
Affinity DataIC50: 7nMAssay Description:Displacement of RIP140 cofactor peptide from human His6-tagged RORgammat LBD (264 to 518 residues) by TR-FRET assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetNuclear receptor ROR-gamma(Homo sapiens (Human))
Global Discovery Chemistry

Curated by ChEMBL
LigandPNGBDBM50506050(CHEMBL4580481)
Show SMILES CC(C)Cc1nc(-c2ccco2)n(c1C)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C18H18Cl2N2O/c1-11(2)10-15-12(3)22(17-13(19)6-4-7-14(17)20)18(21-15)16-8-5-9-23-16/h4-9,11H,10H2,1-3H3
Affinity DataIC50: 15nMAssay Description:Inhibition of human full-length eGFP-tagged RORgammat expressed in human HUT78 T-cells assessed as inhibition of PMA/CD3 monoclonal antibody stimulat...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetNuclear receptor ROR-gamma(Homo sapiens (Human))
Global Discovery Chemistry

Curated by ChEMBL
LigandPNGBDBM50506049(CHEMBL4466072)
Show SMILES Cc1c(nc(-c2ccc(Cl)o2)n1-c1c(Cl)ccc(NCC(C)(C)C(O)=O)c1Cl)C1(CC1)C(F)(F)F
Show InChI InChI=1S/C23H21Cl3F3N3O3/c1-11-18(22(8-9-22)23(27,28)29)31-19(14-6-7-15(25)35-14)32(11)17-12(24)4-5-13(16(17)26)30-10-21(2,3)20(33)34/h4-7,30H,8-10H2,1-3H3,(H,33,34)
Affinity DataIC50: 21nMAssay Description:Inhibition of human full-length eGFP-tagged RORgammat expressed in human HUT78 T-cells assessed as inhibition of PMA/CD3 monoclonal antibody stimulat...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetNuclear receptor ROR-gamma(Homo sapiens (Human))
Global Discovery Chemistry

Curated by ChEMBL
LigandPNGBDBM50506047(CHEMBL4551475)
Show SMILES Cc1c(nc(-c2ccc(Cl)o2)n1-c1c(Cl)ccc(N2CC(C2)c2nnn[nH]2)c1Cl)C(F)(F)F
Show InChI InChI=1S/C19H13Cl3F3N7O/c1-8-16(19(23,24)25)26-18(12-4-5-13(21)33-12)32(8)15-10(20)2-3-11(14(15)22)31-6-9(7-31)17-27-29-30-28-17/h2-5,9H,6-7H2,1H3,(H,27,28,29,30)
Affinity DataIC50: 21nMAssay Description:Displacement of RIP140 cofactor peptide from human His6-tagged RORgammat LBD (264 to 518 residues) by TR-FRET assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetNuclear receptor ROR-gamma(Homo sapiens (Human))
Global Discovery Chemistry

Curated by ChEMBL
LigandPNGBDBM50506046(CHEMBL4549748)
Show SMILES Cc1c(nc(-c2ccc(Cl)o2)n1-c1c(Cl)ccc(N2CC(C2)C(O)=O)c1Cl)C(F)(F)F
Show InChI InChI=1S/C19H13Cl3F3N3O3/c1-8-16(19(23,24)25)26-17(12-4-5-13(21)31-12)28(8)15-10(20)2-3-11(14(15)22)27-6-9(7-27)18(29)30/h2-5,9H,6-7H2,1H3,(H,29,30)
Affinity DataIC50: 21nMAssay Description:Displacement of RIP140 cofactor peptide from human His6-tagged RORgammat LBD (264 to 518 residues) by TR-FRET assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetNuclear receptor ROR-gamma(Homo sapiens (Human))
Global Discovery Chemistry

Curated by ChEMBL
LigandPNGBDBM50506051(CHEMBL4587988)
Show SMILES Cc1c(nc(-c2ccc(Cl)o2)n1-c1c(Cl)ccc(N2CC(C2)C(N)=O)c1Cl)C(F)(F)F
Show InChI InChI=1S/C19H14Cl3F3N4O2/c1-8-16(19(23,24)25)27-18(12-4-5-13(21)31-12)29(8)15-10(20)2-3-11(14(15)22)28-6-9(7-28)17(26)30/h2-5,9H,6-7H2,1H3,(H2,26,30)
Affinity DataIC50: 23nMAssay Description:Inhibition of human full-length eGFP-tagged RORgammat expressed in human HUT78 T-cells assessed as inhibition of PMA/CD3 monoclonal antibody stimulat...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetNuclear receptor ROR-gamma(Homo sapiens (Human))
Global Discovery Chemistry

Curated by ChEMBL
LigandPNGBDBM50506054(CHEMBL4440185)
Show SMILES CC(C)OC(=O)[C@H](C)N(C(=O)c1ccco1)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C17H17Cl2NO4/c1-10(2)24-17(22)11(3)20(16(21)14-8-5-9-23-14)15-12(18)6-4-7-13(15)19/h4-11H,1-3H3/t11-/m0/s1
Affinity DataIC50: 29nMAssay Description:Displacement of RIP140 cofactor peptide from human His6-tagged RORgammat LBD (264 to 518 residues) by TR-FRET assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetNuclear receptor ROR-gamma(Homo sapiens (Human))
Global Discovery Chemistry

Curated by ChEMBL
LigandPNGBDBM50506052(CHEMBL4446191)
Show SMILES CC(C)Cc1nc(-c2ccc(Cl)o2)n(c1C)-c1c(Cl)ccc(N2CC(C2)C(O)=O)c1Cl
Show InChI InChI=1S/C22H22Cl3N3O3/c1-11(2)8-15-12(3)28(21(26-15)17-6-7-18(24)31-17)20-14(23)4-5-16(19(20)25)27-9-13(10-27)22(29)30/h4-7,11,13H,8-10H2,1-3H3,(H,29,30)
Affinity DataIC50: 32nMAssay Description:Inhibition of human full-length eGFP-tagged RORgammat expressed in human HUT78 T-cells assessed as inhibition of PMA/CD3 monoclonal antibody stimulat...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetNuclear receptor ROR-gamma(Homo sapiens (Human))
Global Discovery Chemistry

Curated by ChEMBL
LigandPNGBDBM50506048(CHEMBL4513808)
Show SMILES Cc1c(nc(C2CC2)n1-c1c(Cl)ccc(N2CC3(CC(C3)C(O)=O)C2)c1Cl)C1(CC1)C(F)(F)F
Show InChI InChI=1S/C24H24Cl2F3N3O2/c1-12-19(23(6-7-23)24(27,28)29)30-20(13-2-3-13)32(12)18-15(25)4-5-16(17(18)26)31-10-22(11-31)8-14(9-22)21(33)34/h4-5,13-14H,2-3,6-11H2,1H3,(H,33,34)
Affinity DataIC50: 70nMAssay Description:Inhibition of human full-length eGFP-tagged RORgammat expressed in human HUT78 T-cells assessed as inhibition of PMA/CD3 monoclonal antibody stimulat...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetNuclear receptor ROR-gamma(Homo sapiens (Human))
Global Discovery Chemistry

Curated by ChEMBL
LigandPNGBDBM50506056(CHEMBL4554462)
Show SMILES Cc1c(Cc2ccccc2)nc(-c2ccco2)n1-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C21H16Cl2N2O/c1-14-18(13-15-7-3-2-4-8-15)24-21(19-11-6-12-26-19)25(14)20-16(22)9-5-10-17(20)23/h2-12H,13H2,1H3
Affinity DataIC50: 84nMAssay Description:Inhibition of human full-length eGFP-tagged RORgammat expressed in human HUT78 T-cells assessed as inhibition of PMA/CD3 monoclonal antibody stimulat...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetNuclear receptor ROR-gamma(Homo sapiens (Human))
Global Discovery Chemistry

Curated by ChEMBL
LigandPNGBDBM50506055(CHEMBL4582076)
Show SMILES CC(C)Cc1cn(c(n1)-c1cnco1)-c1c(cccc1C#N)C#N
Show InChI InChI=1S/C18H15N5O/c1-12(2)6-15-10-23(18(22-15)16-9-21-11-24-16)17-13(7-19)4-3-5-14(17)8-20/h3-5,9-12H,6H2,1-2H3
Affinity DataIC50: 105nMAssay Description:Displacement of RIP140 cofactor peptide from human His6-tagged RORgammat LBD (264 to 518 residues) by TR-FRET assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetNuclear receptor ROR-gamma(Homo sapiens (Human))
Global Discovery Chemistry

Curated by ChEMBL
LigandPNGBDBM50506057(CHEMBL4444848)
Show SMILES Cc1c(nc(-c2ccc(Cl)o2)n1-c1c(Cl)ccc(N2CC(CC(O)=O)C2)c1Cl)C(F)(F)F
Show InChI InChI=1S/C20H15Cl3F3N3O3/c1-9-18(20(24,25)26)27-19(13-4-5-14(22)32-13)29(9)17-11(21)2-3-12(16(17)23)28-7-10(8-28)6-15(30)31/h2-5,10H,6-8H2,1H3,(H,30,31)
Affinity DataIC50: 111nMAssay Description:Inhibition of human full-length eGFP-tagged RORgammat expressed in human HUT78 T-cells assessed as inhibition of PMA/CD3 monoclonal antibody stimulat...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetNuclear receptor ROR-gamma(Homo sapiens (Human))
Global Discovery Chemistry

Curated by ChEMBL
LigandPNGBDBM50506057(CHEMBL4444848)
Show SMILES Cc1c(nc(-c2ccc(Cl)o2)n1-c1c(Cl)ccc(N2CC(CC(O)=O)C2)c1Cl)C(F)(F)F
Show InChI InChI=1S/C20H15Cl3F3N3O3/c1-9-18(20(24,25)26)27-19(13-4-5-14(22)32-13)29(9)17-11(21)2-3-12(16(17)23)28-7-10(8-28)6-15(30)31/h2-5,10H,6-8H2,1H3,(H,30,31)
Affinity DataIC50: 120nMAssay Description:Inhibition of human GAL4-DBD fused RORgammat LBD expressed in human Jurkat cells assessed as inhibition of receptor transactivation after 24 hrs by l...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetNuclear receptor ROR-gamma(Homo sapiens (Human))
Global Discovery Chemistry

Curated by ChEMBL
LigandPNGBDBM50506049(CHEMBL4466072)
Show SMILES Cc1c(nc(-c2ccc(Cl)o2)n1-c1c(Cl)ccc(NCC(C)(C)C(O)=O)c1Cl)C1(CC1)C(F)(F)F
Show InChI InChI=1S/C23H21Cl3F3N3O3/c1-11-18(22(8-9-22)23(27,28)29)31-19(14-6-7-15(25)35-14)32(11)17-12(24)4-5-13(16(17)26)30-10-21(2,3)20(33)34/h4-7,30H,8-10H2,1-3H3,(H,33,34)
Affinity DataIC50: 120nMAssay Description:Inhibition of human GAL4-DBD fused RORgammat LBD expressed in human Jurkat cells assessed as inhibition of receptor transactivation after 24 hrs by l...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetNuclear receptor ROR-gamma(Homo sapiens (Human))
Global Discovery Chemistry

Curated by ChEMBL
LigandPNGBDBM50506058(CHEMBL4435228)
Show SMILES CCOC(=O)C(C)N(C(=O)c1cccs1)c1c(C)cccc1Cl
Show InChI InChI=1S/C17H18ClNO3S/c1-4-22-17(21)12(3)19(16(20)14-9-6-10-23-14)15-11(2)7-5-8-13(15)18/h5-10,12H,4H2,1-3H3
Affinity DataIC50: 128nMAssay Description:Displacement of RIP140 cofactor peptide from human His6-tagged RORgammat LBD (264 to 518 residues) by TR-FRET assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetNuclear receptor ROR-gamma(Homo sapiens (Human))
Global Discovery Chemistry

Curated by ChEMBL
LigandPNGBDBM50506048(CHEMBL4513808)
Show SMILES Cc1c(nc(C2CC2)n1-c1c(Cl)ccc(N2CC3(CC(C3)C(O)=O)C2)c1Cl)C1(CC1)C(F)(F)F
Show InChI InChI=1S/C24H24Cl2F3N3O2/c1-12-19(23(6-7-23)24(27,28)29)30-20(13-2-3-13)32(12)18-15(25)4-5-16(17(18)26)31-10-22(11-31)8-14(9-22)21(33)34/h4-5,13-14H,2-3,6-11H2,1H3,(H,33,34)
Affinity DataIC50: 151nMAssay Description:Inhibition of Gal4-tagged RORgammat LBD (unknown origin) by cell based luciferase reporter gene assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetNuclear receptor ROR-gamma(Homo sapiens (Human))
Global Discovery Chemistry

Curated by ChEMBL
LigandPNGBDBM50506048(CHEMBL4513808)
Show SMILES Cc1c(nc(C2CC2)n1-c1c(Cl)ccc(N2CC3(CC(C3)C(O)=O)C2)c1Cl)C1(CC1)C(F)(F)F
Show InChI InChI=1S/C24H24Cl2F3N3O2/c1-12-19(23(6-7-23)24(27,28)29)30-20(13-2-3-13)32(12)18-15(25)4-5-16(17(18)26)31-10-22(11-31)8-14(9-22)21(33)34/h4-5,13-14H,2-3,6-11H2,1H3,(H,33,34)
Affinity DataIC50: 151nMAssay Description:Inhibition of human GAL4-DBD fused RORgammat LBD expressed in human Jurkat cells assessed as inhibition of receptor transactivation after 24 hrs by l...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetNuclear receptor ROR-gamma(Homo sapiens (Human))
Global Discovery Chemistry

Curated by ChEMBL
LigandPNGBDBM50506056(CHEMBL4554462)
Show SMILES Cc1c(Cc2ccccc2)nc(-c2ccco2)n1-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C21H16Cl2N2O/c1-14-18(13-15-7-3-2-4-8-15)24-21(19-11-6-12-26-19)25(14)20-16(22)9-5-10-17(20)23/h2-12H,13H2,1H3
Affinity DataIC50: 160nMAssay Description:Inverse agonist activity at RORgammat in human whole blood assessed as reduction in Con A/IL-23-stimulated IL-17 secretion after 72 hrs by ELISAMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetNuclear receptor ROR-gamma(Homo sapiens (Human))
Global Discovery Chemistry

Curated by ChEMBL
LigandPNGBDBM50506053(CHEMBL4562740)
Show SMILES Cc1c(nc(-c2ccc(Cl)o2)n1-c1c(Cl)cccc1Cl)C(F)(F)F
Show InChI InChI=1S/C15H8Cl3F3N2O/c1-7-13(15(19,20)21)22-14(10-5-6-11(18)24-10)23(7)12-8(16)3-2-4-9(12)17/h2-6H,1H3
Affinity DataIC50: 189nMAssay Description:Inhibition of human full-length eGFP-tagged RORgammat expressed in human HUT78 T-cells assessed as inhibition of PMA/CD3 monoclonal antibody stimulat...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetNuclear receptor ROR-gamma(Homo sapiens (Human))
Global Discovery Chemistry

Curated by ChEMBL
LigandPNGBDBM50506049(CHEMBL4466072)
Show SMILES Cc1c(nc(-c2ccc(Cl)o2)n1-c1c(Cl)ccc(NCC(C)(C)C(O)=O)c1Cl)C1(CC1)C(F)(F)F
Show InChI InChI=1S/C23H21Cl3F3N3O3/c1-11-18(22(8-9-22)23(27,28)29)31-19(14-6-7-15(25)35-14)32(11)17-12(24)4-5-13(16(17)26)30-10-21(2,3)20(33)34/h4-7,30H,8-10H2,1-3H3,(H,33,34)
Affinity DataIC50: 331nMAssay Description:Inverse agonist activity at RORgammat in human whole blood assessed as reduction in Con A/IL-23-stimulated IL-17 secretion after 72 hrs by ELISAMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetNuclear receptor ROR-gamma(Homo sapiens (Human))
Global Discovery Chemistry

Curated by ChEMBL
LigandPNGBDBM50506046(CHEMBL4549748)
Show SMILES Cc1c(nc(-c2ccc(Cl)o2)n1-c1c(Cl)ccc(N2CC(C2)C(O)=O)c1Cl)C(F)(F)F
Show InChI InChI=1S/C19H13Cl3F3N3O3/c1-8-16(19(23,24)25)26-17(12-4-5-13(21)31-12)28(8)15-10(20)2-3-11(14(15)22)27-6-9(7-27)18(29)30/h2-5,9H,6-7H2,1H3,(H,29,30)
Affinity DataIC50: 393nMAssay Description:Inhibition of human full-length eGFP-tagged RORgammat expressed in human HUT78 T-cells assessed as inhibition of PMA/CD3 monoclonal antibody stimulat...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetNuclear receptor ROR-gamma(Homo sapiens (Human))
Global Discovery Chemistry

Curated by ChEMBL
LigandPNGBDBM50506050(CHEMBL4580481)
Show SMILES CC(C)Cc1nc(-c2ccco2)n(c1C)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C18H18Cl2N2O/c1-11(2)10-15-12(3)22(17-13(19)6-4-7-14(17)20)18(21-15)16-8-5-9-23-16/h4-9,11H,10H2,1-3H3
Affinity DataIC50: 425nMAssay Description:Inverse agonist activity at RORgammat in human whole blood assessed as reduction in Con A/IL-23-stimulated IL-17 secretion after 72 hrs by ELISAMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetNuclear receptor ROR-gamma(Homo sapiens (Human))
Global Discovery Chemistry

Curated by ChEMBL
LigandPNGBDBM50506054(CHEMBL4440185)
Show SMILES CC(C)OC(=O)[C@H](C)N(C(=O)c1ccco1)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C17H17Cl2NO4/c1-10(2)24-17(22)11(3)20(16(21)14-8-5-9-23-14)15-12(18)6-4-7-13(15)19/h4-11H,1-3H3/t11-/m0/s1
Affinity DataIC50: 452nMAssay Description:Inhibition of human full-length eGFP-tagged RORgammat expressed in human HUT78 T-cells assessed as inhibition of PMA/CD3 monoclonal antibody stimulat...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetNuclear receptor ROR-gamma(Homo sapiens (Human))
Global Discovery Chemistry

Curated by ChEMBL
LigandPNGBDBM50506048(CHEMBL4513808)
Show SMILES Cc1c(nc(C2CC2)n1-c1c(Cl)ccc(N2CC3(CC(C3)C(O)=O)C2)c1Cl)C1(CC1)C(F)(F)F
Show InChI InChI=1S/C24H24Cl2F3N3O2/c1-12-19(23(6-7-23)24(27,28)29)30-20(13-2-3-13)32(12)18-15(25)4-5-16(17(18)26)31-10-22(11-31)8-14(9-22)21(33)34/h4-5,13-14H,2-3,6-11H2,1H3,(H,33,34)
Affinity DataIC50: 1.34E+3nMAssay Description:Inverse agonist activity at RORgammat in human whole blood assessed as reduction in Con A/IL-23-stimulated IL-17 secretion after 72 hrs by ELISAMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetNuclear receptor ROR-gamma(Homo sapiens (Human))
Global Discovery Chemistry

Curated by ChEMBL
LigandPNGBDBM50506057(CHEMBL4444848)
Show SMILES Cc1c(nc(-c2ccc(Cl)o2)n1-c1c(Cl)ccc(N2CC(CC(O)=O)C2)c1Cl)C(F)(F)F
Show InChI InChI=1S/C20H15Cl3F3N3O3/c1-9-18(20(24,25)26)27-19(13-4-5-14(22)32-13)29(9)17-11(21)2-3-12(16(17)23)28-7-10(8-28)6-15(30)31/h2-5,10H,6-8H2,1H3,(H,30,31)
Affinity DataIC50: 1.67E+3nMAssay Description:Inverse agonist activity at RORgammat in human whole blood assessed as reduction in Con A/IL-23-stimulated IL-17 secretion after 72 hrs by ELISAMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetNuclear receptor ROR-gamma(Homo sapiens (Human))
Global Discovery Chemistry

Curated by ChEMBL
LigandPNGBDBM50506059(CHEMBL4470986)
Show SMILES N#Cc1cccc(C#N)c1-n1cc(nc1-c1cnco1)C1CC1
Show InChI InChI=1S/C17H11N5O/c18-6-12-2-1-3-13(7-19)16(12)22-9-14(11-4-5-11)21-17(22)15-8-20-10-23-15/h1-3,8-11H,4-5H2
Affinity DataIC50: 1.90E+3nMAssay Description:Displacement of RIP140 cofactor peptide from human His6-tagged RORgammat LBD (264 to 518 residues) by TR-FRET assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetVitamin D3 receptor(Homo sapiens (Human))
Global Discovery Chemistry

Curated by ChEMBL
LigandPNGBDBM50506048(CHEMBL4513808)
Show SMILES Cc1c(nc(C2CC2)n1-c1c(Cl)ccc(N2CC3(CC(C3)C(O)=O)C2)c1Cl)C1(CC1)C(F)(F)F
Show InChI InChI=1S/C24H24Cl2F3N3O2/c1-12-19(23(6-7-23)24(27,28)29)30-20(13-2-3-13)32(12)18-15(25)4-5-16(17(18)26)31-10-22(11-31)8-14(9-22)21(33)34/h4-5,13-14H,2-3,6-11H2,1H3,(H,33,34)
Affinity DataIC50: 1.00E+4nMAssay Description:Inhibition of Gal4-tagged VDR LBD (unknown origin) by cell based luciferase reporter gene assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetGlucocorticoid receptor(Homo sapiens (Human))
Global Discovery Chemistry

Curated by ChEMBL
LigandPNGBDBM50506048(CHEMBL4513808)
Show SMILES Cc1c(nc(C2CC2)n1-c1c(Cl)ccc(N2CC3(CC(C3)C(O)=O)C2)c1Cl)C1(CC1)C(F)(F)F
Show InChI InChI=1S/C24H24Cl2F3N3O2/c1-12-19(23(6-7-23)24(27,28)29)30-20(13-2-3-13)32(12)18-15(25)4-5-16(17(18)26)31-10-22(11-31)8-14(9-22)21(33)34/h4-5,13-14H,2-3,6-11H2,1H3,(H,33,34)
Affinity DataIC50: 1.00E+4nMAssay Description:Inhibition of Gal4-tagged GR LBD (unknown origin) by cell based luciferase reporter gene assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetProgesterone receptor(Homo sapiens (Human))
Global Discovery Chemistry

Curated by ChEMBL
LigandPNGBDBM50506048(CHEMBL4513808)
Show SMILES Cc1c(nc(C2CC2)n1-c1c(Cl)ccc(N2CC3(CC(C3)C(O)=O)C2)c1Cl)C1(CC1)C(F)(F)F
Show InChI InChI=1S/C24H24Cl2F3N3O2/c1-12-19(23(6-7-23)24(27,28)29)30-20(13-2-3-13)32(12)18-15(25)4-5-16(17(18)26)31-10-22(11-31)8-14(9-22)21(33)34/h4-5,13-14H,2-3,6-11H2,1H3,(H,33,34)
Affinity DataIC50: 1.00E+4nMAssay Description:Inhibition of Gal4-tagged PR LBD (unknown origin) by cell based luciferase reporter gene assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetNuclear receptor ROR-beta(Homo sapiens (Human))
Global Discovery Chemistry

Curated by ChEMBL
LigandPNGBDBM50506048(CHEMBL4513808)
Show SMILES Cc1c(nc(C2CC2)n1-c1c(Cl)ccc(N2CC3(CC(C3)C(O)=O)C2)c1Cl)C1(CC1)C(F)(F)F
Show InChI InChI=1S/C24H24Cl2F3N3O2/c1-12-19(23(6-7-23)24(27,28)29)30-20(13-2-3-13)32(12)18-15(25)4-5-16(17(18)26)31-10-22(11-31)8-14(9-22)21(33)34/h4-5,13-14H,2-3,6-11H2,1H3,(H,33,34)
Affinity DataIC50: 1.00E+4nMAssay Description:Inhibition of Gal4-tagged RORbeta LBD (unknown origin) by cell based luciferase reporter gene assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetEstrogen receptor(Homo sapiens (Human))
Global Discovery Chemistry

Curated by ChEMBL
LigandPNGBDBM50506048(CHEMBL4513808)
Show SMILES Cc1c(nc(C2CC2)n1-c1c(Cl)ccc(N2CC3(CC(C3)C(O)=O)C2)c1Cl)C1(CC1)C(F)(F)F
Show InChI InChI=1S/C24H24Cl2F3N3O2/c1-12-19(23(6-7-23)24(27,28)29)30-20(13-2-3-13)32(12)18-15(25)4-5-16(17(18)26)31-10-22(11-31)8-14(9-22)21(33)34/h4-5,13-14H,2-3,6-11H2,1H3,(H,33,34)
Affinity DataIC50: 1.00E+4nMAssay Description:Inhibition of Gal4-tagged ERalpha LBD (unknown origin) by cell based luciferase reporter gene assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetNuclear receptor ROR-alpha(Homo sapiens (Human))
Global Discovery Chemistry

Curated by ChEMBL
LigandPNGBDBM50506048(CHEMBL4513808)
Show SMILES Cc1c(nc(C2CC2)n1-c1c(Cl)ccc(N2CC3(CC(C3)C(O)=O)C2)c1Cl)C1(CC1)C(F)(F)F
Show InChI InChI=1S/C24H24Cl2F3N3O2/c1-12-19(23(6-7-23)24(27,28)29)30-20(13-2-3-13)32(12)18-15(25)4-5-16(17(18)26)31-10-22(11-31)8-14(9-22)21(33)34/h4-5,13-14H,2-3,6-11H2,1H3,(H,33,34)
Affinity DataIC50: 1.00E+4nMAssay Description:Inhibition of Gal4-tagged RORalpha LBD (unknown origin) by cell based luciferase reporter gene assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetRetinoic acid receptor RXR-alpha(Homo sapiens (Human))
Global Discovery Chemistry

Curated by ChEMBL
LigandPNGBDBM50506048(CHEMBL4513808)
Show SMILES Cc1c(nc(C2CC2)n1-c1c(Cl)ccc(N2CC3(CC(C3)C(O)=O)C2)c1Cl)C1(CC1)C(F)(F)F
Show InChI InChI=1S/C24H24Cl2F3N3O2/c1-12-19(23(6-7-23)24(27,28)29)30-20(13-2-3-13)32(12)18-15(25)4-5-16(17(18)26)31-10-22(11-31)8-14(9-22)21(33)34/h4-5,13-14H,2-3,6-11H2,1H3,(H,33,34)
Affinity DataIC50: 1.00E+4nMAssay Description:Inhibition of Gal4-tagged RXRalpha LBD (unknown origin) by cell based luciferase reporter gene assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetPeroxisome proliferator-activated receptor gamma(Homo sapiens (Human))
Global Discovery Chemistry

Curated by ChEMBL
LigandPNGBDBM50506048(CHEMBL4513808)
Show SMILES Cc1c(nc(C2CC2)n1-c1c(Cl)ccc(N2CC3(CC(C3)C(O)=O)C2)c1Cl)C1(CC1)C(F)(F)F
Show InChI InChI=1S/C24H24Cl2F3N3O2/c1-12-19(23(6-7-23)24(27,28)29)30-20(13-2-3-13)32(12)18-15(25)4-5-16(17(18)26)31-10-22(11-31)8-14(9-22)21(33)34/h4-5,13-14H,2-3,6-11H2,1H3,(H,33,34)
Affinity DataIC50: 1.00E+4nMAssay Description:Inhibition of Gal4-tagged PPARgamma LBD (unknown origin) by cell based luciferase reporter gene assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetBile acid receptor(Homo sapiens (Human))
Global Discovery Chemistry

Curated by ChEMBL
LigandPNGBDBM50506048(CHEMBL4513808)
Show SMILES Cc1c(nc(C2CC2)n1-c1c(Cl)ccc(N2CC3(CC(C3)C(O)=O)C2)c1Cl)C1(CC1)C(F)(F)F
Show InChI InChI=1S/C24H24Cl2F3N3O2/c1-12-19(23(6-7-23)24(27,28)29)30-20(13-2-3-13)32(12)18-15(25)4-5-16(17(18)26)31-10-22(11-31)8-14(9-22)21(33)34/h4-5,13-14H,2-3,6-11H2,1H3,(H,33,34)
Affinity DataIC50: 1.00E+4nMAssay Description:Inhibition of Gal4-tagged FXR LBD (unknown origin) by cell based luciferase reporter gene assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetNuclear receptor subfamily 1 group I member 2(Homo sapiens (Human))
Global Discovery Chemistry

Curated by ChEMBL
LigandPNGBDBM50506048(CHEMBL4513808)
Show SMILES Cc1c(nc(C2CC2)n1-c1c(Cl)ccc(N2CC3(CC(C3)C(O)=O)C2)c1Cl)C1(CC1)C(F)(F)F
Show InChI InChI=1S/C24H24Cl2F3N3O2/c1-12-19(23(6-7-23)24(27,28)29)30-20(13-2-3-13)32(12)18-15(25)4-5-16(17(18)26)31-10-22(11-31)8-14(9-22)21(33)34/h4-5,13-14H,2-3,6-11H2,1H3,(H,33,34)
Affinity DataIC50: 1.00E+4nMAssay Description:Inhibition of Gal4-tagged PXR LBD (unknown origin) by cell based luciferase reporter gene assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
* indicates data uncertainty>20%