BDBM50032693 CHEBI:66901::Ivacaftor::Kalydeco::VX-770

SMILES CC(C)(C)c1cc(c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)C(C)(C)C

InChI Key InChIKey=PURKAOJPTOLRMP-UHFFFAOYSA-N

Data  8 IC50  11 EC50

PDB links: 3 PDB IDs match 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 19 hits for monomerid = 50032693   

TargetCystic fibrosis transmembrane conductance regulator(Homo sapiens (Human))
JL3Pharma LLC

Curated by ChEMBL
LigandPNGBDBM50032693(CHEBI:66901 | Ivacaftor | Kalydeco | VX-770)
Show SMILES CC(C)(C)c1cc(c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)C(C)(C)C
Show InChI InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)
Affinity DataEC50:  236nMAssay Description:Corrector activity at human bronchial epithelium CFTR F508del and G551D mutant assessed as increase in channel gatingMore data for this Ligand-Target Pair
TargetCystic fibrosis transmembrane conductance regulator(Homo sapiens (Human))
JL3Pharma LLC

Curated by ChEMBL
LigandPNGBDBM50032693(CHEBI:66901 | Ivacaftor | Kalydeco | VX-770)
Show SMILES CC(C)(C)c1cc(c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)C(C)(C)C
Show InChI InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)
Affinity DataEC50:  34nMAssay Description:Potentiation of wild type CFTR (unknown origin) expressed in HBE cells assessed as change in short circuit current in presence of forskolin and amilo...More data for this Ligand-Target Pair
TargetCystic fibrosis transmembrane conductance regulator(Homo sapiens (Human))
JL3Pharma LLC

Curated by ChEMBL
LigandPNGBDBM50032693(CHEBI:66901 | Ivacaftor | Kalydeco | VX-770)
Show SMILES CC(C)(C)c1cc(c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)C(C)(C)C
Show InChI InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)
Affinity DataEC50:  236nMAssay Description:Potentiation of human CFTR F508del mutant in human bronchial epithelial cells by Ussing chambers recording techniqueMore data for this Ligand-Target Pair
TargetCytochrome P450 1A2(Homo sapiens (Human))
Vertex Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50032693(CHEBI:66901 | Ivacaftor | Kalydeco | VX-770)
Show SMILES CC(C)(C)c1cc(c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)C(C)(C)C
Show InChI InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)
Affinity DataIC50: 2.00E+4nMAssay Description:Inhibition of CYP1A2 (unknown origin)More data for this Ligand-Target Pair
TargetCytochrome P450 2C9(Homo sapiens (Human))
Vertex Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50032693(CHEBI:66901 | Ivacaftor | Kalydeco | VX-770)
Show SMILES CC(C)(C)c1cc(c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)C(C)(C)C
Show InChI InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)
Affinity DataIC50: 2.00E+4nMAssay Description:Inhibition of CYP2C9 (unknown origin)More data for this Ligand-Target Pair
TargetCytochrome P450 2C19(Homo sapiens (Human))
Vertex Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50032693(CHEBI:66901 | Ivacaftor | Kalydeco | VX-770)
Show SMILES CC(C)(C)c1cc(c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)C(C)(C)C
Show InChI InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)
Affinity DataIC50: 2.00E+4nMAssay Description:Inhibition of CYP2C19 (unknown origin)More data for this Ligand-Target Pair
TargetCytochrome P450 2E1(Homo sapiens (Human))
Vertex Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50032693(CHEBI:66901 | Ivacaftor | Kalydeco | VX-770)
Show SMILES CC(C)(C)c1cc(c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)C(C)(C)C
Show InChI InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)
Affinity DataIC50: 2.00E+4nMAssay Description:Inhibition of CYP2E1 (unknown origin)More data for this Ligand-Target Pair
TargetCytochrome P450 3A4(Homo sapiens (Human))
Vertex Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50032693(CHEBI:66901 | Ivacaftor | Kalydeco | VX-770)
Show SMILES CC(C)(C)c1cc(c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)C(C)(C)C
Show InChI InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)
Affinity DataIC50: 2.00E+4nMAssay Description:Inhibition of CYP3A4 (unknown origin)More data for this Ligand-Target Pair
TargetCytochrome P450 2D6(Homo sapiens (Human))
Vertex Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50032693(CHEBI:66901 | Ivacaftor | Kalydeco | VX-770)
Show SMILES CC(C)(C)c1cc(c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)C(C)(C)C
Show InChI InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)
Affinity DataIC50: 2.00E+4nMAssay Description:Inhibition of CYP2D6 (unknown origin)More data for this Ligand-Target Pair
TargetCytochrome P450 2D6(Homo sapiens (Human))
Vertex Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50032693(CHEBI:66901 | Ivacaftor | Kalydeco | VX-770)
Show SMILES CC(C)(C)c1cc(c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)C(C)(C)C
Show InChI InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)
Affinity DataIC50: 2.00E+4nMAssay Description:Inhibition of human ERGMore data for this Ligand-Target Pair
TargetCystic fibrosis transmembrane conductance regulator(Homo sapiens (Human))
JL3Pharma LLC

Curated by ChEMBL
LigandPNGBDBM50032693(CHEBI:66901 | Ivacaftor | Kalydeco | VX-770)
Show SMILES CC(C)(C)c1cc(c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)C(C)(C)C
Show InChI InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)
Affinity DataEC50:  22nMAssay Description:Potentiation of human CFTR F508del/G551D mutant in human bronchial epithelial cells by Ussing chambers recording techniqueMore data for this Ligand-Target Pair
TargetCystic fibrosis transmembrane conductance regulator(Homo sapiens (Human))
JL3Pharma LLC

Curated by ChEMBL
LigandPNGBDBM50032693(CHEBI:66901 | Ivacaftor | Kalydeco | VX-770)
Show SMILES CC(C)(C)c1cc(c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)C(C)(C)C
Show InChI InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)
Affinity DataEC50:  3nMAssay Description:Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assayMore data for this Ligand-Target Pair
TargetReplicase polyprotein 1ab(2019-nCoV)
Institut Pasteur Korea

LigandPNGBDBM50032693(CHEBI:66901 | Ivacaftor | Kalydeco | VX-770)
Show SMILES CC(C)(C)c1cc(c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)C(C)(C)C
Show InChI InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)
Affinity DataIC50: 6.57E+3nMAssay Description:Ten-point DRCs were generated for each drug. Vero cells were seeded at 1.2 × 104 cells per well in DMEM, supplemented with 2% FBS and 1× ...More data for this Ligand-Target Pair
TargetCystic fibrosis transmembrane conductance regulator(Homo sapiens (Human))
JL3Pharma LLC

Curated by ChEMBL
LigandPNGBDBM50032693(CHEBI:66901 | Ivacaftor | Kalydeco | VX-770)
Show SMILES CC(C)(C)c1cc(c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)C(C)(C)C
Show InChI InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)
Affinity DataEC50:  12nMAssay Description:Potentiator activity at CFTR F508del mutant (unknown origin) expressed in CFBE41o cells assessed as increase in forskolin induced transepithelial sho...More data for this Ligand-Target Pair
TargetCystic fibrosis transmembrane conductance regulator(Homo sapiens (Human))
JL3Pharma LLC

Curated by ChEMBL
LigandPNGBDBM50032693(CHEBI:66901 | Ivacaftor | Kalydeco | VX-770)
Show SMILES CC(C)(C)c1cc(c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)C(C)(C)C
Show InChI InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)
Affinity DataEC50:  49nMAssay Description:Potentiation of CFTR F508del mutant (unknown origin) expressed in FRT cells assessed as chloride transport by measuring membrane potential in presenc...More data for this Ligand-Target Pair
TargetCystic fibrosis transmembrane conductance regulator(Homo sapiens (Human))
JL3Pharma LLC

Curated by ChEMBL
LigandPNGBDBM50032693(CHEBI:66901 | Ivacaftor | Kalydeco | VX-770)
Show SMILES CC(C)(C)c1cc(c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)C(C)(C)C
Show InChI InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)
Affinity DataEC50:  70nMAssay Description:Potentiation of wild-type CFTR (unknown origin) expressed in FRT cells assessed as chloride transport by measuring membrane potential in presence of ...More data for this Ligand-Target Pair
TargetCystic fibrosis transmembrane conductance regulator(Homo sapiens (Human))
JL3Pharma LLC

Curated by ChEMBL
LigandPNGBDBM50032693(CHEBI:66901 | Ivacaftor | Kalydeco | VX-770)
Show SMILES CC(C)(C)c1cc(c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)C(C)(C)C
Show InChI InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)
Affinity DataEC50:  131nMAssay Description:Potentiation of CFTR G551D mutant (unknown origin) expressed in FRT cells assessed as chloride transport by measuring membrane potential in presence ...More data for this Ligand-Target Pair
TargetCystic fibrosis transmembrane conductance regulator(Homo sapiens (Human))
JL3Pharma LLC

Curated by ChEMBL
LigandPNGBDBM50032693(CHEBI:66901 | Ivacaftor | Kalydeco | VX-770)
Show SMILES CC(C)(C)c1cc(c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)C(C)(C)C
Show InChI InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)
Affinity DataEC50:  68nMAssay Description:Potentiation of CFTR F508 deletion mutant (unknown origin) expressed in HBE cells assessed as change in short circuit current in presence of forskoli...More data for this Ligand-Target Pair
TargetCystic fibrosis transmembrane conductance regulator(Homo sapiens (Human))
JL3Pharma LLC

Curated by ChEMBL
LigandPNGBDBM50032693(CHEBI:66901 | Ivacaftor | Kalydeco | VX-770)
Show SMILES CC(C)(C)c1cc(c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)C(C)(C)C
Show InChI InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)
Affinity DataEC50:  3nMAssay Description:Corrector activity at CFTR mutant (unknown origin) by phenotypic screening assayMore data for this Ligand-Target Pair