Compile Data Set for Download or QSAR

PubMed code 26990539

Found 79 hits of Enzyme Inhibition Constant Data   

TargetOxysterols receptor LXR-beta(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50177012(CHEMBL3814153 | US10144715, Compound 7-32)
Show SMILES CC(C)[C@@H]1CN(CCN1c1nccc(n1)C(F)(F)F)c1ccc(F)c(c1)S(C)(=O)=O
Show InChI InChI=1S/C19H22F4N4O2S/c1-12(2)15-11-26(13-4-5-14(20)16(10-13)30(3,28)29)8-9-27(15)18-24-7-6-17(25-18)19(21,22)23/h4-7,10,12,15H,8-9,11H2,1-3H3/t15-/m0/s1
Affinity DataKi:  1nMAssay Description:Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation countingMore data for this Ligand-Target Pair
TargetOxysterols receptor LXR-beta(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50177016(CHEMBL3814501)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(Cl)c(n1)C(F)(F)F)c1ccc(F)c(c1)S(C)(=O)=O
Show InChI InChI=1S/C19H21ClF4N4O2S/c1-11(2)15-10-27(12-4-5-14(21)16(8-12)31(3,29)30)6-7-28(15)18-25-9-13(20)17(26-18)19(22,23)24/h4-5,8-9,11,15H,6-7,10H2,1-3H3/t15-/m0/s1
Affinity DataKi:  1nMAssay Description:Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation countingMore data for this Ligand-Target Pair
TargetOxysterols receptor LXR-beta(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50177010(CHEMBL3814006)
Show SMILES CS(=O)(=O)c1cc(ccc1CO)-c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccccc2C(F)(F)F)s1
Show InChI InChI=1S/C27H24F3NO5S3/c1-38(33,34)26-15-20(11-12-21(26)18-32)24-14-13-22(37-24)17-31(16-19-7-3-2-4-8-19)39(35,36)25-10-6-5-9-23(25)27(28,29)30/h2-15,32H,16-18H2,1H3
Affinity DataKi:  1.30nMAssay Description:Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation countingMore data for this Ligand-Target Pair
TargetOxysterols receptor LXR-alpha(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50177016(CHEMBL3814501)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(Cl)c(n1)C(F)(F)F)c1ccc(F)c(c1)S(C)(=O)=O
Show InChI InChI=1S/C19H21ClF4N4O2S/c1-11(2)15-10-27(12-4-5-14(21)16(8-12)31(3,29)30)6-7-28(15)18-25-9-13(20)17(26-18)19(22,23)24/h4-5,8-9,11,15H,6-7,10H2,1-3H3/t15-/m0/s1
Affinity DataKi:  3nMAssay Description:Displacement of [3H]TO901317 from LXRalpha ligand binding domain (unknown origin) after 30 mins by liquid scintillation countingMore data for this Ligand-Target Pair
TargetOxysterols receptor LXR-beta(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50177015(CHEMBL3814206 | US10144715, Compound 19-1)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O
Show InChI InChI=1S/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/m0/s1
Affinity DataKi:  3nMAssay Description:Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation countingMore data for this Ligand-Target Pair
TargetOxysterols receptor LXR-beta(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50177011(CHEMBL3815014 | US10144715, Compound 7-13)
Show SMILES CC(C)[C@@H]1CN(CCN1c1nccc(n1)C(F)(F)F)c1cccc(c1)S(C)(=O)=O
Show InChI InChI=1S/C19H23F3N4O2S/c1-13(2)16-12-25(14-5-4-6-15(11-14)29(3,27)28)9-10-26(16)18-23-8-7-17(24-18)19(20,21)22/h4-8,11,13,16H,9-10,12H2,1-3H3/t16-/m0/s1
Affinity DataKi:  4nMAssay Description:Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation countingMore data for this Ligand-Target Pair
TargetOxysterols receptor LXR-beta(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50177018(CHEMBL3814478 | US10144715, Compound 14-1)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(c(n1)C(F)(F)F)C(C)(C)O)c1ccc(F)c(c1)S(C)(=O)=O
Show InChI InChI=1S/C22H28F4N4O3S/c1-13(2)17-12-29(14-6-7-16(23)18(10-14)34(5,32)33)8-9-30(17)20-27-11-15(21(3,4)31)19(28-20)22(24,25)26/h6-7,10-11,13,17,31H,8-9,12H2,1-5H3/t17-/m0/s1
Affinity DataKi:  8nMAssay Description:Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation countingMore data for this Ligand-Target Pair
TargetOxysterols receptor LXR-beta(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50177017(CHEMBL3815001 | US10144715, Compound 11-1)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(F)c(c1)S(C)(=O)=O
Show InChI InChI=1S/C20H24F4N4O3S/c1-12(2)16-10-27(14-4-5-15(21)17(8-14)32(3,30)31)6-7-28(16)19-25-9-13(11-29)18(26-19)20(22,23)24/h4-5,8-9,12,16,29H,6-7,10-11H2,1-3H3/t16-/m0/s1
Affinity DataKi:  9nMAssay Description:Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation countingMore data for this Ligand-Target Pair
TargetOxysterols receptor LXR-alpha(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50177010(CHEMBL3814006)
Show SMILES CS(=O)(=O)c1cc(ccc1CO)-c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccccc2C(F)(F)F)s1
Show InChI InChI=1S/C27H24F3NO5S3/c1-38(33,34)26-15-20(11-12-21(26)18-32)24-14-13-22(37-24)17-31(16-19-7-3-2-4-8-19)39(35,36)25-10-6-5-9-23(25)27(28,29)30/h2-15,32H,16-18H2,1H3
Affinity DataKi:  20nMAssay Description:Displacement of [3H]TO901317 from LXRalpha ligand binding domain (unknown origin) after 30 mins by liquid scintillation countingMore data for this Ligand-Target Pair
TargetOxysterols receptor LXR-alpha(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50177012(CHEMBL3814153 | US10144715, Compound 7-32)
Show SMILES CC(C)[C@@H]1CN(CCN1c1nccc(n1)C(F)(F)F)c1ccc(F)c(c1)S(C)(=O)=O
Show InChI InChI=1S/C19H22F4N4O2S/c1-12(2)15-11-26(13-4-5-14(20)16(10-13)30(3,28)29)8-9-27(15)18-24-7-6-17(25-18)19(21,22)23/h4-7,10,12,15H,8-9,11H2,1-3H3/t15-/m0/s1
Affinity DataKi:  25nMAssay Description:Displacement of [3H]TO901317 from LXRalpha ligand binding domain (unknown origin) after 30 mins by liquid scintillation countingMore data for this Ligand-Target Pair
TargetOxysterols receptor LXR-alpha(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50177011(CHEMBL3815014 | US10144715, Compound 7-13)
Show SMILES CC(C)[C@@H]1CN(CCN1c1nccc(n1)C(F)(F)F)c1cccc(c1)S(C)(=O)=O
Show InChI InChI=1S/C19H23F3N4O2S/c1-13(2)16-12-25(14-5-4-6-15(11-14)29(3,27)28)9-10-26(16)18-23-8-7-17(24-18)19(20,21)22/h4-8,11,13,16H,9-10,12H2,1-3H3/t16-/m0/s1
Affinity DataKi:  43nMAssay Description:Displacement of [3H]TO901317 from LXRalpha ligand binding domain (unknown origin) after 30 mins by liquid scintillation countingMore data for this Ligand-Target Pair
TargetOxysterols receptor LXR-alpha(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50177015(CHEMBL3814206 | US10144715, Compound 19-1)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O
Show InChI InChI=1S/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/m0/s1
Affinity DataKi:  81nMAssay Description:Displacement of [3H]TO901317 from LXRalpha ligand binding domain (unknown origin) after 30 mins by liquid scintillation countingMore data for this Ligand-Target Pair
TargetOxysterols receptor LXR-beta(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50177014(CHEMBL3813875)
Show SMILES CS(=O)(=O)c1cccc(c1)N1CCN(C(C1)c1ccccc1)c1nccc(n1)C(F)(F)F
Show InChI InChI=1S/C22H21F3N4O2S/c1-32(30,31)18-9-5-8-17(14-18)28-12-13-29(19(15-28)16-6-3-2-4-7-16)21-26-11-10-20(27-21)22(23,24)25/h2-11,14,19H,12-13,15H2,1H3
Affinity DataKi:  94nMAssay Description:Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation countingMore data for this Ligand-Target Pair
TargetOxysterols receptor LXR-alpha(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50177017(CHEMBL3815001 | US10144715, Compound 11-1)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(F)c(c1)S(C)(=O)=O
Show InChI InChI=1S/C20H24F4N4O3S/c1-12(2)16-10-27(14-4-5-15(21)17(8-14)32(3,30)31)6-7-28(16)19-25-9-13(11-29)18(26-19)20(22,23)24/h4-5,8-9,12,16,29H,6-7,10-11H2,1-3H3/t16-/m0/s1
Affinity DataKi:  146nMAssay Description:Displacement of [3H]TO901317 from LXRalpha ligand binding domain (unknown origin) after 30 mins by liquid scintillation countingMore data for this Ligand-Target Pair
TargetOxysterols receptor LXR-alpha(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50177018(CHEMBL3814478 | US10144715, Compound 14-1)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(c(n1)C(F)(F)F)C(C)(C)O)c1ccc(F)c(c1)S(C)(=O)=O
Show InChI InChI=1S/C22H28F4N4O3S/c1-13(2)17-12-29(14-6-7-16(23)18(10-14)34(5,32)33)8-9-30(17)20-27-11-15(21(3,4)31)19(28-20)22(24,25)26/h6-7,10-11,13,17,31H,8-9,12H2,1-5H3/t17-/m0/s1
Affinity DataKi:  157nMAssay Description:Displacement of [3H]TO901317 from LXRalpha ligand binding domain (unknown origin) after 30 mins by liquid scintillation countingMore data for this Ligand-Target Pair
TargetOxysterols receptor LXR-beta(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50177019(CHEMBL3813863 | US10144715, Compound 19-2)
Show SMILES CC(C)[C@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O
Show InChI InChI=1S/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/m1/s1
Affinity DataKi:  160nMAssay Description:Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation countingMore data for this Ligand-Target Pair
TargetOxysterols receptor LXR-beta(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50177014(CHEMBL3813875)
Show SMILES CS(=O)(=O)c1cccc(c1)N1CCN(C(C1)c1ccccc1)c1nccc(n1)C(F)(F)F
Show InChI InChI=1S/C22H21F3N4O2S/c1-32(30,31)18-9-5-8-17(14-18)28-12-13-29(19(15-28)16-6-3-2-4-7-16)21-26-11-10-20(27-21)22(23,24)25/h2-11,14,19H,12-13,15H2,1H3
Affinity DataKi:  211nMAssay Description:Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation countingMore data for this Ligand-Target Pair
TargetOxysterols receptor LXR-beta(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50177013(CHEMBL3814372)
Show SMILES CS(=O)(=O)c1cccc(c1)N1CCN(Cc2ccc(nc2)C(F)(F)F)C(C1)c1ccccc1
Show InChI InChI=1S/C24H24F3N3O2S/c1-33(31,32)21-9-5-8-20(14-21)29-12-13-30(22(17-29)19-6-3-2-4-7-19)16-18-10-11-23(28-15-18)24(25,26)27/h2-11,14-15,22H,12-13,16-17H2,1H3
Affinity DataKi:  460nMAssay Description:Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation countingMore data for this Ligand-Target Pair
TargetOxysterols receptor LXR-alpha(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50177019(CHEMBL3813863 | US10144715, Compound 19-2)
Show SMILES CC(C)[C@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O
Show InChI InChI=1S/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/m1/s1
Affinity DataKi:  1.07E+3nMAssay Description:Displacement of [3H]TO901317 from LXRalpha ligand binding domain (unknown origin) after 30 mins by liquid scintillation countingMore data for this Ligand-Target Pair
TargetOxysterols receptor LXR-alpha(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50177014(CHEMBL3813875)
Show SMILES CS(=O)(=O)c1cccc(c1)N1CCN(C(C1)c1ccccc1)c1nccc(n1)C(F)(F)F
Show InChI InChI=1S/C22H21F3N4O2S/c1-32(30,31)18-9-5-8-17(14-18)28-12-13-29(19(15-28)16-6-3-2-4-7-16)21-26-11-10-20(27-21)22(23,24)25/h2-11,14,19H,12-13,15H2,1H3
Affinity DataKi:  1.10E+3nMAssay Description:Displacement of [3H]TO901317 from LXRalpha ligand binding domain (unknown origin) after 30 mins by liquid scintillation countingMore data for this Ligand-Target Pair
TargetOxysterols receptor LXR-beta(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50177013(CHEMBL3814372)
Show SMILES CS(=O)(=O)c1cccc(c1)N1CCN(Cc2ccc(nc2)C(F)(F)F)C(C1)c1ccccc1
Show InChI InChI=1S/C24H24F3N3O2S/c1-33(31,32)21-9-5-8-20(14-21)29-12-13-30(22(17-29)19-6-3-2-4-7-19)16-18-10-11-23(28-15-18)24(25,26)27/h2-11,14-15,22H,12-13,16-17H2,1H3
Affinity DataKi:  1.28E+3nMAssay Description:Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation countingMore data for this Ligand-Target Pair
TargetOxysterols receptor LXR-alpha(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50177014(CHEMBL3813875)
Show SMILES CS(=O)(=O)c1cccc(c1)N1CCN(C(C1)c1ccccc1)c1nccc(n1)C(F)(F)F
Show InChI InChI=1S/C22H21F3N4O2S/c1-32(30,31)18-9-5-8-17(14-18)28-12-13-29(19(15-28)16-6-3-2-4-7-16)21-26-11-10-20(27-21)22(23,24)25/h2-11,14,19H,12-13,15H2,1H3
Affinity DataKi:  1.55E+3nMAssay Description:Displacement of [3H]TO901317 from LXRalpha ligand binding domain (unknown origin) after 30 mins by liquid scintillation countingMore data for this Ligand-Target Pair
TargetOxysterols receptor LXR-alpha(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50177013(CHEMBL3814372)
Show SMILES CS(=O)(=O)c1cccc(c1)N1CCN(Cc2ccc(nc2)C(F)(F)F)C(C1)c1ccccc1
Show InChI InChI=1S/C24H24F3N3O2S/c1-33(31,32)21-9-5-8-20(14-21)29-12-13-30(22(17-29)19-6-3-2-4-7-19)16-18-10-11-23(28-15-18)24(25,26)27/h2-11,14-15,22H,12-13,16-17H2,1H3
Affinity DataKi:  2.20E+3nMAssay Description:Displacement of [3H]TO901317 from LXRalpha ligand binding domain (unknown origin) after 30 mins by liquid scintillation countingMore data for this Ligand-Target Pair
TargetOxysterols receptor LXR-beta(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50177013(CHEMBL3814372)
Show SMILES CS(=O)(=O)c1cccc(c1)N1CCN(Cc2ccc(nc2)C(F)(F)F)C(C1)c1ccccc1
Show InChI InChI=1S/C24H24F3N3O2S/c1-33(31,32)21-9-5-8-20(14-21)29-12-13-30(22(17-29)19-6-3-2-4-7-19)16-18-10-11-23(28-15-18)24(25,26)27/h2-11,14-15,22H,12-13,16-17H2,1H3
Affinity DataKi: >2.50E+3nMAssay Description:Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation countingMore data for this Ligand-Target Pair
TargetOxysterols receptor LXR-alpha(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50177013(CHEMBL3814372)
Show SMILES CS(=O)(=O)c1cccc(c1)N1CCN(Cc2ccc(nc2)C(F)(F)F)C(C1)c1ccccc1
Show InChI InChI=1S/C24H24F3N3O2S/c1-33(31,32)21-9-5-8-20(14-21)29-12-13-30(22(17-29)19-6-3-2-4-7-19)16-18-10-11-23(28-15-18)24(25,26)27/h2-11,14-15,22H,12-13,16-17H2,1H3
Affinity DataKi: >3.30E+3nMAssay Description:Displacement of [3H]TO901317 from LXRalpha ligand binding domain (unknown origin) after 30 mins by liquid scintillation countingMore data for this Ligand-Target Pair
TargetOxysterols receptor LXR-alpha(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50177013(CHEMBL3814372)
Show SMILES CS(=O)(=O)c1cccc(c1)N1CCN(Cc2ccc(nc2)C(F)(F)F)C(C1)c1ccccc1
Show InChI InChI=1S/C24H24F3N3O2S/c1-33(31,32)21-9-5-8-20(14-21)29-12-13-30(22(17-29)19-6-3-2-4-7-19)16-18-10-11-23(28-15-18)24(25,26)27/h2-11,14-15,22H,12-13,16-17H2,1H3
Affinity DataKi: >3.30E+3nMAssay Description:Displacement of [3H]TO901317 from LXRalpha ligand binding domain (unknown origin) after 30 mins by liquid scintillation countingMore data for this Ligand-Target Pair
TargetOxysterols receptor LXR-beta(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50177010(CHEMBL3814006)
Show SMILES CS(=O)(=O)c1cc(ccc1CO)-c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccccc2C(F)(F)F)s1
Show InChI InChI=1S/C27H24F3NO5S3/c1-38(33,34)26-15-20(11-12-21(26)18-32)24-14-13-22(37-24)17-31(16-19-7-3-2-4-8-19)39(35,36)25-10-6-5-9-23(25)27(28,29)30/h2-15,32H,16-18H2,1H3
Affinity DataIC50: 0.600nMAssay Description:Binding to human LXRbeta by radioligand displacement assayMore data for this Ligand-Target Pair
TargetOxysterols receptor LXR-alpha(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50177010(CHEMBL3814006)
Show SMILES CS(=O)(=O)c1cc(ccc1CO)-c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccccc2C(F)(F)F)s1
Show InChI InChI=1S/C27H24F3NO5S3/c1-38(33,34)26-15-20(11-12-21(26)18-32)24-14-13-22(37-24)17-31(16-19-7-3-2-4-8-19)39(35,36)25-10-6-5-9-23(25)27(28,29)30/h2-15,32H,16-18H2,1H3
Affinity DataIC50: 34nMAssay Description:Binding affinity to human LXRalpha by radioligand displacement assayMore data for this Ligand-Target Pair
TargetCytochrome P450 2C9(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50177015(CHEMBL3814206 | US10144715, Compound 19-1)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O
Show InChI InChI=1S/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/m0/s1
Affinity DataIC50: 610nMAssay Description:Inhibition of recombinant CYP2C9 (unknown origin)More data for this Ligand-Target Pair
TargetCytochrome P450 2C9(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50177015(CHEMBL3814206 | US10144715, Compound 19-1)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O
Show InChI InChI=1S/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/m0/s1
Affinity DataIC50: 2.20E+3nMAssay Description:Inhibition of CYP2C9 in human liver microsomesMore data for this Ligand-Target Pair
TargetCytochrome P450 3A4(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50177015(CHEMBL3814206 | US10144715, Compound 19-1)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O
Show InChI InChI=1S/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/m0/s1
Affinity DataIC50: 6.60E+3nMAssay Description:Inhibition of CYP3A4 in human liver microsomesMore data for this Ligand-Target Pair
TargetNuclear receptor subfamily 1 group I member 2(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50177015(CHEMBL3814206 | US10144715, Compound 19-1)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O
Show InChI InChI=1S/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/m0/s1
Affinity DataIC50: 1.00E+4nMAssay Description:Inhibition of PXR (unknown origin)More data for this Ligand-Target Pair
TargetRetinoic acid receptor RXR-alpha/RXR-beta/RXR-gamma(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50177015(CHEMBL3814206 | US10144715, Compound 19-1)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O
Show InChI InChI=1S/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/m0/s1
Affinity DataIC50: 1.00E+4nMAssay Description:Inhibition of RXR (unknown origin)More data for this Ligand-Target Pair
TargetNuclear receptor ROR-alpha(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50177015(CHEMBL3814206 | US10144715, Compound 19-1)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O
Show InChI InChI=1S/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/m0/s1
Affinity DataIC50: 1.00E+4nMAssay Description:Inhibition of RORalpha receptor (unknown origin)More data for this Ligand-Target Pair
TargetMineralocorticoid receptor(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50177015(CHEMBL3814206 | US10144715, Compound 19-1)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O
Show InChI InChI=1S/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/m0/s1
Affinity DataIC50: 1.00E+4nMAssay Description:Inhibition of Mineralocorticoid receptor (unknown origin)More data for this Ligand-Target Pair
TargetCytochrome P450 3A4(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50177015(CHEMBL3814206 | US10144715, Compound 19-1)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O
Show InChI InChI=1S/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/m0/s1
Affinity DataIC50: 2.94E+4nMAssay Description:Inhibition of recombinant CYP3A4 (unknown origin)More data for this Ligand-Target Pair
TargetCytochrome P450 2D6(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50177015(CHEMBL3814206 | US10144715, Compound 19-1)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O
Show InChI InChI=1S/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/m0/s1
Affinity DataIC50: 3.00E+4nMAssay Description:Inhibition of recombinant CYP2D6 (unknown origin)More data for this Ligand-Target Pair
TargetOxysterols receptor LXR-alpha(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50177010(CHEMBL3814006)
Show SMILES CS(=O)(=O)c1cc(ccc1CO)-c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccccc2C(F)(F)F)s1
Show InChI InChI=1S/C27H24F3NO5S3/c1-38(33,34)26-15-20(11-12-21(26)18-32)24-14-13-22(37-24)17-31(16-19-7-3-2-4-8-19)39(35,36)25-10-6-5-9-23(25)27(28,29)30/h2-15,32H,16-18H2,1H3
Affinity DataEC50:  19nMAssay Description:Binding affinity to human LXRalphaMore data for this Ligand-Target Pair
TargetOxysterols receptor LXR-beta(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM20164((1S,2R,5S,10S,11S,14R,15R)-14-[(2R)-4-[(2S)-3,3-di...)
Show SMILES C[C@H](CC[C@@H]1OC1(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C27H44O2/c1-17(6-11-24-25(2,3)29-24)21-9-10-22-20-8-7-18-16-19(28)12-14-26(18,4)23(20)13-15-27(21,22)5/h7,17,19-24,28H,6,8-16H2,1-5H3/t17-,19+,20+,21-,22+,23+,24+,26+,27-/m1/s1
Affinity DataEC50: >2.00E+4nMAssay Description:Binding to human LXRbetaMore data for this Ligand-Target Pair
TargetOxysterols receptor LXR-alpha(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM20164((1S,2R,5S,10S,11S,14R,15R)-14-[(2R)-4-[(2S)-3,3-di...)
Show SMILES C[C@H](CC[C@@H]1OC1(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C27H44O2/c1-17(6-11-24-25(2,3)29-24)21-9-10-22-20-8-7-18-16-19(28)12-14-26(18,4)23(20)13-15-27(21,22)5/h7,17,19-24,28H,6,8-16H2,1-5H3/t17-,19+,20+,21-,22+,23+,24+,26+,27-/m1/s1
Affinity DataEC50:  117nMAssay Description:Agonist activity at human LXRalpha coexpressed in African green monkey CV1 cells by Gal4 responsive reporter gene assayMore data for this Ligand-Target Pair
TargetOxysterols receptor LXR-beta(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50177013(CHEMBL3814372)
Show SMILES CS(=O)(=O)c1cccc(c1)N1CCN(Cc2ccc(nc2)C(F)(F)F)C(C1)c1ccccc1
Show InChI InChI=1S/C24H24F3N3O2S/c1-33(31,32)21-9-5-8-20(14-21)29-12-13-30(22(17-29)19-6-3-2-4-7-19)16-18-10-11-23(28-15-18)24(25,26)27/h2-11,14-15,22H,12-13,16-17H2,1H3
Affinity DataEC50:  990nMAssay Description:Agonist activity at human LXRbeta ligand binding domain(155 to 460 residues) transfected in HEK293 cells after 16 hrs by Gal4-luciferase reporter gen...More data for this Ligand-Target Pair
TargetOxysterols receptor LXR-beta(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50177020(CHEMBL3815113)
Show SMILES FC(F)(F)c1ccc(CN2CCN(CC2c2ccccc2)c2ccccc2)cn1
Show InChI InChI=1S/C23H22F3N3/c24-23(25,26)22-12-11-18(15-27-22)16-29-14-13-28(20-9-5-2-6-10-20)17-21(29)19-7-3-1-4-8-19/h1-12,15,21H,13-14,16-17H2
Affinity DataEC50: >2.00E+4nMAssay Description:Agonist activity at human LXRbeta ligand binding domain(155 to 460 residues) transfected in HEK293 cells after 16 hrs by Gal4-luciferase reporter gen...More data for this Ligand-Target Pair
TargetOxysterols receptor LXR-alpha(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50177010(CHEMBL3814006)
Show SMILES CS(=O)(=O)c1cc(ccc1CO)-c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccccc2C(F)(F)F)s1
Show InChI InChI=1S/C27H24F3NO5S3/c1-38(33,34)26-15-20(11-12-21(26)18-32)24-14-13-22(37-24)17-31(16-19-7-3-2-4-8-19)39(35,36)25-10-6-5-9-23(25)27(28,29)30/h2-15,32H,16-18H2,1H3
Affinity DataEC50:  205nMAssay Description:Agonist activity at human LXRalpha coexpressed in African green monkey CV1 cells by Gal4 responsive reporter gene assayMore data for this Ligand-Target Pair
TargetOxysterols receptor LXR-alpha/LXR-beta(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50177015(CHEMBL3814206 | US10144715, Compound 19-1)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O
Show InChI InChI=1S/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/m0/s1
Affinity DataEC50:  6nMAssay Description:Agonist activity at LXR in human HepG2 cells assessed as upregulation of SREBP1C gene expression after 24 hrs by RT-PCR analysisMore data for this Ligand-Target Pair
TargetOxysterols receptor LXR-alpha(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50177014(CHEMBL3813875)
Show SMILES CS(=O)(=O)c1cccc(c1)N1CCN(C(C1)c1ccccc1)c1nccc(n1)C(F)(F)F
Show InChI InChI=1S/C22H21F3N4O2S/c1-32(30,31)18-9-5-8-17(14-18)28-12-13-29(19(15-28)16-6-3-2-4-7-16)21-26-11-10-20(27-21)22(23,24)25/h2-11,14,19H,12-13,15H2,1H3
Affinity DataEC50:  3.83E+3nMAssay Description:Agonist activity at human LXRalpha ligand binding domain(167 to 447 residues) transfected in HEK293 cells after 16 hrs by Gal4-luciferase reporter ge...More data for this Ligand-Target Pair
TargetOxysterols receptor LXR-alpha(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50177018(CHEMBL3814478 | US10144715, Compound 14-1)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(c(n1)C(F)(F)F)C(C)(C)O)c1ccc(F)c(c1)S(C)(=O)=O
Show InChI InChI=1S/C22H28F4N4O3S/c1-13(2)17-12-29(14-6-7-16(23)18(10-14)34(5,32)33)8-9-30(17)20-27-11-15(21(3,4)31)19(28-20)22(24,25)26/h6-7,10-11,13,17,31H,8-9,12H2,1-5H3/t17-/m0/s1
Affinity DataEC50:  763nMAssay Description:Agonist activity at human LXRalpha ligand binding domain(167 to 447 residues) transfected in HEK293 cells after 16 hrs by Gal4-luciferase reporter ge...More data for this Ligand-Target Pair
TargetOxysterols receptor LXR-beta(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50177019(CHEMBL3813863 | US10144715, Compound 19-2)
Show SMILES CC(C)[C@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O
Show InChI InChI=1S/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/m1/s1
Affinity DataEC50:  503nMAssay Description:Agonist activity at human LXRbeta ligand binding domain(155 to 460 residues) transfected in HEK293 cells after 16 hrs by Gal4-luciferase reporter gen...More data for this Ligand-Target Pair
TargetOxysterols receptor LXR-alpha(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50177020(CHEMBL3815113)
Show SMILES FC(F)(F)c1ccc(CN2CCN(CC2c2ccccc2)c2ccccc2)cn1
Show InChI InChI=1S/C23H22F3N3/c24-23(25,26)22-12-11-18(15-27-22)16-29-14-13-28(20-9-5-2-6-10-20)17-21(29)19-7-3-1-4-8-19/h1-12,15,21H,13-14,16-17H2
Affinity DataEC50: >2.00E+4nMAssay Description:Agonist activity at human LXRalpha ligand binding domain(167 to 447 residues) transfected in HEK293 cells after 16 hrs by Gal4-luciferase reporter ge...More data for this Ligand-Target Pair
TargetOxysterols receptor LXR-alpha(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50177016(CHEMBL3814501)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(Cl)c(n1)C(F)(F)F)c1ccc(F)c(c1)S(C)(=O)=O
Show InChI InChI=1S/C19H21ClF4N4O2S/c1-11(2)15-10-27(12-4-5-14(21)16(8-12)31(3,29)30)6-7-28(15)18-25-9-13(20)17(26-18)19(22,23)24/h4-5,8-9,11,15H,6-7,10H2,1-3H3/t15-/m0/s1
Affinity DataEC50:  92nMAssay Description:Agonist activity at human LXRalpha ligand binding domain(167 to 447 residues) transfected in HEK293 cells after 16 hrs by Gal4-luciferase reporter ge...More data for this Ligand-Target Pair
TargetOxysterols receptor LXR-alpha(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50177015(CHEMBL3814206 | US10144715, Compound 19-1)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O
Show InChI InChI=1S/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/m0/s1
Affinity DataEC50:  244nMAssay Description:Agonist activity at human LXRalpha ligand binding domain(167 to 447 residues) transfected in HEK293 cells after 16 hrs by Gal4-luciferase reporter ge...More data for this Ligand-Target Pair
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