BDBM50177015 CHEMBL3814206::US10144715, Compound 19-1

SMILES CC(C)[C@@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O

InChI Key InChIKey=FPVIRRAMNBCEDK-KRWDZBQOSA-N

Data  7 KI  12 IC50  6 EC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 25 hits for monomerid = 50177015   

TargetOxysterols receptor LXR-beta(Homo sapiens (Human))
Sun Yat-sen University

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:  1.30nMAssay Description:Binding affinity to recombinant human LXRbeta-LBD expressed in Escherichia coli BL21 (DE3) assessed as inhibitory constant incubated for 30 mins by f...More data for this Ligand-Target Pair
TargetOxysterols receptor LXR-beta(Homo sapiens (Human))
Sun Yat-sen University

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:Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...More data for this Ligand-Target Pair
TargetOxysterols receptor LXR-beta(Homo sapiens (Human))
Sun Yat-sen University

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))
Sun Yat-sen University

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 radiolabeled T0901317 from LXRbeta LBD (unknown origin)More data for this Ligand-Target Pair
TargetOxysterols receptor LXR-alpha(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

US Patent
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:Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...More data for this Ligand-Target Pair
TargetOxysterols receptor LXR-alpha(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

US Patent
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 radiolabeled T0901317 from LXRalpha LBD (unknown origin)More data for this Ligand-Target Pair
TargetOxysterols receptor LXR-alpha(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

US Patent
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
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 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
TargetOxysterols receptor LXR-alpha(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

US Patent
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
TargetOxysterols receptor LXR-beta(Homo sapiens (Human))
Sun Yat-sen University

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:  21nMAssay 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
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: 608nMAssay Description:Inhibition of CYP2C9 (unknown origin)More data for this Ligand-Target Pair
TargetOxysterols receptor LXR-alpha(Homo sapiens (Human))
Vitae Pharmaceuticals Inc

US Patent
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 LXRalpha LBD (unknown origin) fused with Gal4-DNA binding domain expressed in HEK293 cells assessed as modulation of receptor tra...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: 2.95E+4nMAssay Description:Inhibition of CYP3A4 (unknown origin)More data for this Ligand-Target Pair
TargetCytochrome P450 2D6(Homo sapiens (Human))
Vitae Pharmaceuticals

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 CYP2D6 (unknown origin)More data for this Ligand-Target Pair
TargetOxysterols receptor LXR-beta(Homo sapiens (Human))
Sun Yat-sen University

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:  21nMAssay Description:Agonist activity at LXRbeta LBD (unknown origin) fused with Gal4-DNA binding domain expressed in HEK293 cells assessed as modulation of receptor tran...More data for this Ligand-Target Pair
TargetCytochrome P450 2D6(Homo sapiens (Human))
Vitae Pharmaceuticals

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
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
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
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
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
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
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:  4nMAssay Description:Agonist activity at LXR in human THP1 cells assessed as upregulation of ABCA1 gene expression after 24 hrs by RT-PCR analysisMore 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