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Compile Data Set for Download or QSAR

Found 224 hits of ec50 data for polymerid = 50001559,8455   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
CFTR


(Homo sapiens)
BDBM50035582
PNG
(CHEMBL3357142)
Show SMILES CC(C)(C)c1cc(F)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O
Show InChI InChI=1S/C20H19FN2O3/c1-20(2,3)13-8-14(21)16(9-17(13)24)23-19(26)12-10-22-15-7-5-4-6-11(15)18(12)25/h4-10,24H,1-3H3,(H,22,25)(H,23,26)
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n/an/an/an/a 2n/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay


J Med Chem 57: 9776-95 (2014)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM50032693
PNG
(CHEBI:66901 | IVACAFTOR | Ivacaftor | Kalydeco | V...)
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)
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n/an/an/an/a 3n/an/an/an/a



JL3Pharma LLC

Curated by ChEMBL


Assay Description
Corrector activity at CFTR mutant (unknown origin) by phenotypic screening assay


J Med Chem 57: 9774-5 (2014)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM50035581
PNG
(CHEMBL3357141)
Show SMILES CC(C)(C)c1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O
Show InChI InChI=1S/C20H20N2O3/c1-20(2,3)15-9-8-12(10-17(15)23)22-19(25)14-11-21-16-7-5-4-6-13(16)18(14)24/h4-11,23H,1-3H3,(H,21,24)(H,22,25)
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Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay


J Med Chem 57: 9776-95 (2014)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM50035583
PNG
(CHEMBL3357143)
Show SMILES CC(C)(C)c1cc(c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)C(F)(F)F
Show InChI InChI=1S/C21H19F3N2O3/c1-20(2,3)14-8-13(21(22,23)24)16(9-17(14)27)26-19(29)12-10-25-15-7-5-4-6-11(15)18(12)28/h4-10,27H,1-3H3,(H,25,28)(H,26,29)
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Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay


J Med Chem 57: 9776-95 (2014)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM50032693
PNG
(CHEBI:66901 | IVACAFTOR | Ivacaftor | Kalydeco | V...)
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)
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n/an/an/an/a 3n/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay


J Med Chem 57: 9776-95 (2014)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM50165000
PNG
((S)-2-(3-Isopropoxy-4-methoxy-benzoyl)-1,2,3,4-tet...)
Show SMILES CCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccc(OC)c(OC(C)C)c2)cc1
Show InChI InChI=1S/C32H38N2O4/c1-5-6-7-10-23-13-16-27(17-14-23)33-31(35)28-19-24-11-8-9-12-26(24)21-34(28)32(36)25-15-18-29(37-4)30(20-25)38-22(2)3/h8-9,11-18,20,22,28H,5-7,10,19,21H2,1-4H3,(H,33,35)/t28-/m0/s1
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n/an/an/an/a 3.5n/an/an/an/a



Genzyme Corp.

Curated by ChEMBL


Assay Description
Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR


Bioorg Med Chem Lett 15: 2087-91 (2005)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM50035581
PNG
(CHEMBL3357141)
Show SMILES CC(C)(C)c1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O
Show InChI InChI=1S/C20H20N2O3/c1-20(2,3)15-9-8-12(10-17(15)23)22-19(25)14-11-21-16-7-5-4-6-13(16)18(14)24/h4-11,23H,1-3H3,(H,21,24)(H,22,25)
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n/an/an/an/a 5n/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del/G551D mutant in human bronchial epithelial cells by Ussing chambers recording technique


J Med Chem 57: 9776-95 (2014)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM50164991
PNG
((S)-2-(4-Isopropoxy-pyridine-2-carbonyl)-1,2,3,4-t...)
Show SMILES CCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2cc(OC(C)C)ccn2)cc1
Show InChI InChI=1S/C30H35N3O3/c1-4-5-6-9-22-12-14-25(15-13-22)32-29(34)28-18-23-10-7-8-11-24(23)20-33(28)30(35)27-19-26(16-17-31-27)36-21(2)3/h7-8,10-17,19,21,28H,4-6,9,18,20H2,1-3H3,(H,32,34)/t28-/m0/s1
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n/an/an/an/a 6n/an/an/an/a



Genzyme Corp.

Curated by ChEMBL


Assay Description
Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR


Bioorg Med Chem Lett 15: 2087-91 (2005)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM50164965
PNG
((S)-2-(3-Isopropoxy-benzoyl)-1,2,3,4-tetrahydro-is...)
Show SMILES CCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2cccc(OC(C)C)c2)cc1
Show InChI InChI=1S/C31H36N2O3/c1-4-5-6-10-23-15-17-27(18-16-23)32-30(34)29-20-24-11-7-8-12-26(24)21-33(29)31(35)25-13-9-14-28(19-25)36-22(2)3/h7-9,11-19,22,29H,4-6,10,20-21H2,1-3H3,(H,32,34)/t29-/m0/s1
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n/an/an/an/a 6.30n/an/an/an/a



Genzyme Corp.

Curated by ChEMBL


Assay Description
Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR


Bioorg Med Chem Lett 15: 2087-91 (2005)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM50035579
PNG
(CHEMBL3356646)
Show SMILES CC(C)(C)c1c[nH]c2cc(NC(=O)c3c[nH]c4ccccc4c3=O)ccc12
Show InChI InChI=1S/C22H21N3O2/c1-22(2,3)17-12-24-19-10-13(8-9-14(17)19)25-21(27)16-11-23-18-7-5-4-6-15(18)20(16)26/h4-12,24H,1-3H3,(H,23,26)(H,25,27)
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n/an/an/an/a 9n/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay


J Med Chem 57: 9776-95 (2014)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM7458
PNG
(5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
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n/an/an/an/a 9n/an/an/an/a



Punjabi University

Curated by ChEMBL


Assay Description
Stimulation of CFTR (unknown origin)


Eur J Med Chem 84: 206-39 (2014)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM50164980
PNG
((S)-2-(4-Cyclohexyloxy-pyridine-2-carbonyl)-1,2,3,...)
Show SMILES CCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2cc(OC3CCCCC3)ccn2)cc1
Show InChI InChI=1S/C33H39N3O3/c1-2-3-5-10-24-15-17-27(18-16-24)35-32(37)31-21-25-11-8-9-12-26(25)23-36(31)33(38)30-22-29(19-20-34-30)39-28-13-6-4-7-14-28/h8-9,11-12,15-20,22,28,31H,2-7,10,13-14,21,23H2,1H3,(H,35,37)/t31-/m0/s1
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n/an/an/an/a 9.40n/an/an/an/a



Genzyme Corp.

Curated by ChEMBL


Assay Description
Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR


Bioorg Med Chem Lett 15: 2087-91 (2005)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM50164994
PNG
((S)-2-(3-Isobutoxy-benzoyl)-1,2,3,4-tetrahydro-iso...)
Show SMILES CCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2cccc(OCC(C)C)c2)cc1
Show InChI InChI=1S/C32H38N2O3/c1-4-5-6-10-24-15-17-28(18-16-24)33-31(35)30-20-25-11-7-8-12-27(25)21-34(30)32(36)26-13-9-14-29(19-26)37-22-23(2)3/h7-9,11-19,23,30H,4-6,10,20-22H2,1-3H3,(H,33,35)/t30-/m0/s1
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n/an/an/an/a 10n/an/an/an/a



Genzyme Corp.

Curated by ChEMBL


Assay Description
Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR


Bioorg Med Chem Lett 15: 2087-91 (2005)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM50165005
PNG
((S)-2-(2-Isopropoxy-pyridine-4-carbonyl)-1,2,3,4-t...)
Show SMILES CCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccnc(OC(C)C)c2)cc1
Show InChI InChI=1S/C30H35N3O3/c1-4-5-6-9-22-12-14-26(15-13-22)32-29(34)27-18-23-10-7-8-11-25(23)20-33(27)30(35)24-16-17-31-28(19-24)36-21(2)3/h7-8,10-17,19,21,27H,4-6,9,18,20H2,1-3H3,(H,32,34)/t27-/m0/s1
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n/an/an/an/a 11n/an/an/an/a



Genzyme Corp.

Curated by ChEMBL


Assay Description
Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR


Bioorg Med Chem Lett 15: 2087-91 (2005)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM50035580
PNG
(CHEMBL3357126)
Show SMILES CC(C)(C)c1cc2cc[nH]c2cc1NC(=O)c1c[nH]c2ccccc2c1=O
Show InChI InChI=1S/C22H21N3O2/c1-22(2,3)16-10-13-8-9-23-18(13)11-19(16)25-21(27)15-12-24-17-7-5-4-6-14(17)20(15)26/h4-12,23H,1-3H3,(H,24,26)(H,25,27)
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Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay


J Med Chem 57: 9776-95 (2014)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM50165004
PNG
((S)-2-(4-Methoxy-3-phenoxy-benzoyl)-1,2,3,4-tetrah...)
Show SMILES CCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccc(OC)c(Oc3ccccc3)c2)cc1
Show InChI InChI=1S/C35H36N2O4/c1-3-4-6-11-25-16-19-29(20-17-25)36-34(38)31-22-26-12-9-10-13-28(26)24-37(31)35(39)27-18-21-32(40-2)33(23-27)41-30-14-7-5-8-15-30/h5,7-10,12-21,23,31H,3-4,6,11,22,24H2,1-2H3,(H,36,38)/t31-/m0/s1
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n/an/an/an/a 12n/an/an/an/a



Genzyme Corp.

Curated by ChEMBL


Assay Description
Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR


Bioorg Med Chem Lett 15: 2087-91 (2005)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM50164992
PNG
((S)-2-(3-Cyclopentyloxy-benzoyl)-1,2,3,4-tetrahydr...)
Show SMILES CCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2cccc(OC3CCCC3)c2)cc1
Show InChI InChI=1S/C33H38N2O3/c1-2-3-4-10-24-17-19-28(20-18-24)34-32(36)31-22-25-11-5-6-12-27(25)23-35(31)33(37)26-13-9-16-30(21-26)38-29-14-7-8-15-29/h5-6,9,11-13,16-21,29,31H,2-4,7-8,10,14-15,22-23H2,1H3,(H,34,36)/t31-/m0/s1
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n/an/an/an/a 15n/an/an/an/a



Genzyme Corp.

Curated by ChEMBL


Assay Description
Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR


Bioorg Med Chem Lett 15: 2087-91 (2005)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM50164999
PNG
((S)-2-(5-Isopropoxy-pyridine-3-carbonyl)-1,2,3,4-t...)
Show SMILES CCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2cncc(OC(C)C)c2)cc1
Show InChI InChI=1S/C30H35N3O3/c1-4-5-6-9-22-12-14-26(15-13-22)32-29(34)28-17-23-10-7-8-11-24(23)20-33(28)30(35)25-16-27(19-31-18-25)36-21(2)3/h7-8,10-16,18-19,21,28H,4-6,9,17,20H2,1-3H3,(H,32,34)/t28-/m0/s1
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n/an/an/an/a 16n/an/an/an/a



Genzyme Corp.

Curated by ChEMBL


Assay Description
Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR


Bioorg Med Chem Lett 15: 2087-91 (2005)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM50165001
PNG
((S)-2-(4-Phenoxy-pyridine-2-carbonyl)-1,2,3,4-tetr...)
Show SMILES CCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2cc(Oc3ccccc3)ccn2)cc1
Show InChI InChI=1S/C33H33N3O3/c1-2-3-5-10-24-15-17-27(18-16-24)35-32(37)31-21-25-11-8-9-12-26(25)23-36(31)33(38)30-22-29(19-20-34-30)39-28-13-6-4-7-14-28/h4,6-9,11-20,22,31H,2-3,5,10,21,23H2,1H3,(H,35,37)/t31-/m0/s1
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n/an/an/an/a 20n/an/an/an/a



Genzyme Corp.

Curated by ChEMBL


Assay Description
Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR


Bioorg Med Chem Lett 15: 2087-91 (2005)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM50164968
PNG
((S)-2-(3-Cyclohexyloxy-benzoyl)-1,2,3,4-tetrahydro...)
Show SMILES CCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2cccc(OC3CCCCC3)c2)cc1
Show InChI InChI=1S/C34H40N2O3/c1-2-3-5-11-25-18-20-29(21-19-25)35-33(37)32-23-26-12-8-9-13-28(26)24-36(32)34(38)27-14-10-17-31(22-27)39-30-15-6-4-7-16-30/h8-10,12-14,17-22,30,32H,2-7,11,15-16,23-24H2,1H3,(H,35,37)/t32-/m0/s1
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Genzyme Corp.

Curated by ChEMBL


Assay Description
Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR


Bioorg Med Chem Lett 15: 2087-91 (2005)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM50035595
PNG
(CHEMBL3357125)
Show SMILES CCc1cc2cc[nH]c2cc1NC(=O)c1c[nH]c2ccccc2c1=O
Show InChI InChI=1S/C20H17N3O2/c1-2-12-9-13-7-8-21-17(13)10-18(12)23-20(25)15-11-22-16-6-4-3-5-14(16)19(15)24/h3-11,21H,2H2,1H3,(H,22,24)(H,23,25)
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Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay


J Med Chem 57: 9776-95 (2014)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM50032693
PNG
(CHEBI:66901 | IVACAFTOR | Ivacaftor | Kalydeco | V...)
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)
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n/an/an/an/a 22n/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del/G551D mutant in human bronchial epithelial cells by Ussing chambers recording technique


J Med Chem 57: 9776-95 (2014)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM50035583
PNG
(CHEMBL3357143)
Show SMILES CC(C)(C)c1cc(c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)C(F)(F)F
Show InChI InChI=1S/C21H19F3N2O3/c1-20(2,3)14-8-13(21(22,23)24)16(9-17(14)27)26-19(29)12-10-25-15-7-5-4-6-11(15)18(12)28/h4-10,27H,1-3H3,(H,25,28)(H,26,29)
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Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del/G551D mutant in human bronchial epithelial cells by Ussing chambers recording technique


J Med Chem 57: 9776-95 (2014)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM50165006
PNG
((S)-2-(3-Phenoxy-benzoyl)-1,2,3,4-tetrahydro-isoqu...)
Show SMILES CCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2cccc(Oc3ccccc3)c2)cc1
Show InChI InChI=1S/C34H34N2O3/c1-2-3-5-11-25-18-20-29(21-19-25)35-33(37)32-23-26-12-8-9-13-28(26)24-36(32)34(38)27-14-10-17-31(22-27)39-30-15-6-4-7-16-30/h4,6-10,12-22,32H,2-3,5,11,23-24H2,1H3,(H,35,37)/t32-/m0/s1
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Genzyme Corp.

Curated by ChEMBL


Assay Description
Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR


Bioorg Med Chem Lett 15: 2087-91 (2005)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM50164985
PNG
((S)-2-(3-Ethoxy-benzoyl)-1,2,3,4-tetrahydro-isoqui...)
Show SMILES CCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2cccc(OCC)c2)cc1
Show InChI InChI=1S/C30H34N2O3/c1-3-5-6-10-22-15-17-26(18-16-22)31-29(33)28-20-23-11-7-8-12-25(23)21-32(28)30(34)24-13-9-14-27(19-24)35-4-2/h7-9,11-19,28H,3-6,10,20-21H2,1-2H3,(H,31,33)/t28-/m0/s1
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Genzyme Corp.

Curated by ChEMBL


Assay Description
Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR


Bioorg Med Chem Lett 15: 2087-91 (2005)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM50164976
PNG
((S)-2-(5-Cyclohexyloxy-pyridine-3-carbonyl)-1,2,3,...)
Show SMILES CCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2cncc(OC3CCCCC3)c2)cc1
Show InChI InChI=1S/C33H39N3O3/c1-2-3-5-10-24-15-17-28(18-16-24)35-32(37)31-20-25-11-8-9-12-26(25)23-36(31)33(38)27-19-30(22-34-21-27)39-29-13-6-4-7-14-29/h8-9,11-12,15-19,21-22,29,31H,2-7,10,13-14,20,23H2,1H3,(H,35,37)/t31-/m0/s1
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Genzyme Corp.

Curated by ChEMBL


Assay Description
Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR


Bioorg Med Chem Lett 15: 2087-91 (2005)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM50164977
PNG
((R)-2-(3-Phenoxy-benzoyl)-1,2,3,4-tetrahydro-isoqu...)
Show SMILES O=C(Nc1cccnc1)[C@H]1Cc2ccccc2CN1C(=O)c1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C28H23N3O3/c32-27(30-23-11-7-15-29-18-23)26-17-20-8-4-5-9-22(20)19-31(26)28(33)21-10-6-14-25(16-21)34-24-12-2-1-3-13-24/h1-16,18,26H,17,19H2,(H,30,32)/t26-/m1/s1
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Genzyme Corp.

Curated by ChEMBL


Assay Description
Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR


Bioorg Med Chem Lett 15: 2087-91 (2005)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM50035579
PNG
(CHEMBL3356646)
Show SMILES CC(C)(C)c1c[nH]c2cc(NC(=O)c3c[nH]c4ccccc4c3=O)ccc12
Show InChI InChI=1S/C22H21N3O2/c1-22(2,3)17-12-24-19-10-13(8-9-14(17)19)25-21(27)16-11-23-18-7-5-4-6-15(18)20(16)26/h4-12,24H,1-3H3,(H,23,26)(H,25,27)
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Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del/G551D mutant in human bronchial epithelial cells by Ussing chambers recording technique


J Med Chem 57: 9776-95 (2014)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM50035582
PNG
(CHEMBL3357142)
Show SMILES CC(C)(C)c1cc(F)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O
Show InChI InChI=1S/C20H19FN2O3/c1-20(2,3)13-8-14(21)16(9-17(13)24)23-19(26)12-10-22-15-7-5-4-6-11(15)18(12)25/h4-10,24H,1-3H3,(H,22,25)(H,23,26)
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Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del/G551D mutant in human bronchial epithelial cells by Ussing chambers recording technique


J Med Chem 57: 9776-95 (2014)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM50165007
PNG
((S)-2-(3-Chloro-benzoyl)-1,2,3,4-tetrahydro-isoqui...)
Show SMILES CCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C28H29ClN2O2/c1-2-3-4-8-20-13-15-25(16-14-20)30-27(32)26-18-21-9-5-6-10-23(21)19-31(26)28(33)22-11-7-12-24(29)17-22/h5-7,9-17,26H,2-4,8,18-19H2,1H3,(H,30,32)/t26-/m0/s1
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Genzyme Corp.

Curated by ChEMBL


Assay Description
Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR


Bioorg Med Chem Lett 15: 2087-91 (2005)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM50164986
PNG
((S)-2-(3-Phenoxy-benzoyl)-1,2,3,4-tetrahydro-isoqu...)
Show SMILES CCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2cccc(Oc3ccccc3)c2)cn1
Show InChI InChI=1S/C33H33N3O3/c1-2-3-5-14-27-18-19-28(22-34-27)35-32(37)31-21-24-11-8-9-12-26(24)23-36(31)33(38)25-13-10-17-30(20-25)39-29-15-6-4-7-16-29/h4,6-13,15-20,22,31H,2-3,5,14,21,23H2,1H3,(H,35,37)/t31-/m0/s1
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Genzyme Corp.

Curated by ChEMBL


Assay Description
Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR


Bioorg Med Chem Lett 15: 2087-91 (2005)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM50164995
PNG
((R)-2-(3-Phenoxy-benzoyl)-1,2,3,4-tetrahydro-isoqu...)
Show SMILES CCCCCc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2cccc(Oc3ccccc3)c2)cc1
Show InChI InChI=1S/C34H34N2O3/c1-2-3-5-11-25-18-20-29(21-19-25)35-33(37)32-23-26-12-8-9-13-28(26)24-36(32)34(38)27-14-10-17-31(22-27)39-30-15-6-4-7-16-30/h4,6-10,12-22,32H,2-3,5,11,23-24H2,1H3,(H,35,37)/t32-/m1/s1
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Genzyme Corp.

Curated by ChEMBL


Assay Description
Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR


Bioorg Med Chem Lett 15: 2087-91 (2005)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM50164996
PNG
((R)-2-(3-Phenoxy-benzoyl)-1,2,3,4-tetrahydro-isoqu...)
Show SMILES CCCCN(C(C)=O)c1ccc(NC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2cccc(Oc3ccccc3)c2)cc1
Show InChI InChI=1S/C35H35N3O4/c1-3-4-21-37(25(2)39)30-19-17-29(18-20-30)36-34(40)33-23-26-11-8-9-12-28(26)24-38(33)35(41)27-13-10-16-32(22-27)42-31-14-6-5-7-15-31/h5-20,22,33H,3-4,21,23-24H2,1-2H3,(H,36,40)/t33-/m1/s1
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Genzyme Corp.

Curated by ChEMBL


Assay Description
Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR


Bioorg Med Chem Lett 15: 2087-91 (2005)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM50164993
PNG
((R)-2-(3-Phenoxy-benzoyl)-1,2,3,4-tetrahydro-isoqu...)
Show SMILES Clc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2cccc(Oc3ccccc3)c2)cn1
Show InChI InChI=1S/C28H22ClN3O3/c29-26-14-13-22(17-30-26)31-27(33)25-16-19-7-4-5-8-21(19)18-32(25)28(34)20-9-6-12-24(15-20)35-23-10-2-1-3-11-23/h1-15,17,25H,16,18H2,(H,31,33)/t25-/m1/s1
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Genzyme Corp.

Curated by ChEMBL


Assay Description
Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR


Bioorg Med Chem Lett 15: 2087-91 (2005)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM50164988
PNG
((R)-2-(3-Phenoxy-benzoyl)-1,2,3,4-tetrahydro-isoqu...)
Show SMILES CCCCCN(C(C)=O)c1ccc(NC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2cccc(Oc3ccccc3)c2)cc1
Show InChI InChI=1S/C36H37N3O4/c1-3-4-10-22-38(26(2)40)31-20-18-30(19-21-31)37-35(41)34-24-27-12-8-9-13-29(27)25-39(34)36(42)28-14-11-17-33(23-28)43-32-15-6-5-7-16-32/h5-9,11-21,23,34H,3-4,10,22,24-25H2,1-2H3,(H,37,41)/t34-/m1/s1
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Genzyme Corp.

Curated by ChEMBL


Assay Description
Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR


Bioorg Med Chem Lett 15: 2087-91 (2005)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM50165002
PNG
((S)-2-(4-Chloro-pyridine-2-carbonyl)-1,2,3,4-tetra...)
Show SMILES CCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2cc(Cl)ccn2)cc1
Show InChI InChI=1S/C27H28ClN3O2/c1-2-3-4-7-19-10-12-23(13-11-19)30-26(32)25-16-20-8-5-6-9-21(20)18-31(25)27(33)24-17-22(28)14-15-29-24/h5-6,8-15,17,25H,2-4,7,16,18H2,1H3,(H,30,32)/t25-/m0/s1
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Genzyme Corp.

Curated by ChEMBL


Assay Description
Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR


Bioorg Med Chem Lett 15: 2087-91 (2005)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM50164974
PNG
((S)-2-(3,4-Dichloro-benzoyl)-1,2,3,4-tetrahydro-is...)
Show SMILES CCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccc(Cl)c(Cl)c2)cc1
Show InChI InChI=1S/C28H28Cl2N2O2/c1-2-3-4-7-19-10-13-23(14-11-19)31-27(33)26-17-20-8-5-6-9-22(20)18-32(26)28(34)21-12-15-24(29)25(30)16-21/h5-6,8-16,26H,2-4,7,17-18H2,1H3,(H,31,33)/t26-/m0/s1
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Genzyme Corp.

Curated by ChEMBL


Assay Description
Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR


Bioorg Med Chem Lett 15: 2087-91 (2005)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM50035580
PNG
(CHEMBL3357126)
Show SMILES CC(C)(C)c1cc2cc[nH]c2cc1NC(=O)c1c[nH]c2ccccc2c1=O
Show InChI InChI=1S/C22H21N3O2/c1-22(2,3)16-10-13-8-9-23-18(13)11-19(16)25-21(27)15-12-24-17-7-5-4-6-14(17)20(15)26/h4-12,23H,1-3H3,(H,24,26)(H,25,27)
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Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del/G551D mutant in human bronchial epithelial cells by Ussing chambers recording technique


J Med Chem 57: 9776-95 (2014)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM50032695
PNG
(CHEMBL3354673)
Show SMILES O=C(Nc1ccc2cc[nH]c2c1)c1c[nH]c2ccccc2c1=O
Show InChI InChI=1S/C18H13N3O2/c22-17-13-3-1-2-4-15(13)20-10-14(17)18(23)21-12-6-5-11-7-8-19-16(11)9-12/h1-10,19H,(H,20,22)(H,21,23)
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Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay


J Med Chem 57: 9776-95 (2014)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM50164979
PNG
((R)-2-(3-Phenoxy-benzoyl)-1,2,3,4-tetrahydro-isoqu...)
Show SMILES CCCCCCc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2cccc(Oc3ccccc3)c2)cc1
Show InChI InChI=1S/C35H36N2O3/c1-2-3-4-6-12-26-19-21-30(22-20-26)36-34(38)33-24-27-13-9-10-14-29(27)25-37(33)35(39)28-15-11-18-32(23-28)40-31-16-7-5-8-17-31/h5,7-11,13-23,33H,2-4,6,12,24-25H2,1H3,(H,36,38)/t33-/m1/s1
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Genzyme Corp.

Curated by ChEMBL


Assay Description
Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR


Bioorg Med Chem Lett 15: 2087-91 (2005)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM50035585
PNG
(CHEMBL3357139)
Show SMILES CC(C)(C)c1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)cc1
Show InChI InChI=1S/C20H20N2O2/c1-20(2,3)13-8-10-14(11-9-13)22-19(24)16-12-21-17-7-5-4-6-15(17)18(16)23/h4-12H,1-3H3,(H,21,23)(H,22,24)
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Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay


J Med Chem 57: 9776-95 (2014)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM50035596
PNG
(CHEMBL3356645)
Show SMILES CCc1c[nH]c2cc(NC(=O)c3c[nH]c4ccccc4c3=O)ccc12
Show InChI InChI=1S/C20H17N3O2/c1-2-12-10-21-18-9-13(7-8-14(12)18)23-20(25)16-11-22-17-6-4-3-5-15(17)19(16)24/h3-11,21H,2H2,1H3,(H,22,24)(H,23,25)
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Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay


J Med Chem 57: 9776-95 (2014)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM50035589
PNG
(CHEMBL3357132)
Show SMILES CC(C)(C)c1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)cc1N
Show InChI InChI=1S/C20H21N3O2/c1-20(2,3)15-9-8-12(10-16(15)21)23-19(25)14-11-22-17-7-5-4-6-13(17)18(14)24/h4-11H,21H2,1-3H3,(H,22,24)(H,23,25)
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Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay


J Med Chem 57: 9776-95 (2014)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM50035587
PNG
(CHEMBL3357136)
Show SMILES CC(C)(C)c1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)cc1CO
Show InChI InChI=1S/C21H22N2O3/c1-21(2,3)17-9-8-14(10-13(17)12-24)23-20(26)16-11-22-18-7-5-4-6-15(18)19(16)25/h4-11,24H,12H2,1-3H3,(H,22,25)(H,23,26)
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Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay


J Med Chem 57: 9776-95 (2014)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM50035584
PNG
(CHEMBL3357140)
Show SMILES CC(C)(C)c1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)cc1F
Show InChI InChI=1S/C20H19FN2O2/c1-20(2,3)15-9-8-12(10-16(15)21)23-19(25)14-11-22-17-7-5-4-6-13(17)18(14)24/h4-11H,1-3H3,(H,22,24)(H,23,25)
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Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay


J Med Chem 57: 9776-95 (2014)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM50032695
PNG
(CHEMBL3354673)
Show SMILES O=C(Nc1ccc2cc[nH]c2c1)c1c[nH]c2ccccc2c1=O
Show InChI InChI=1S/C18H13N3O2/c22-17-13-3-1-2-4-15(13)20-10-14(17)18(23)21-12-6-5-11-7-8-19-16(11)9-12/h1-10,19H,(H,20,22)(H,21,23)
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JL3Pharma LLC

Curated by ChEMBL


Assay Description
Corrector activity at CFTR mutant (unknown origin) by phenotypic screening assay


J Med Chem 57: 9774-5 (2014)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM7377
PNG
(4-{7-butyl-5H-pyrrolo[2,3-b]pyrazin-6-yl}phenol | ...)
Show SMILES CCCCc1c([nH]c2nccnc12)-c1ccc(O)cc1
Show InChI InChI=1S/C16H17N3O/c1-2-3-4-13-14(11-5-7-12(20)8-6-11)19-16-15(13)17-9-10-18-16/h5-10,20H,2-4H2,1H3,(H,18,19)
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n/an/an/an/a 111n/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Activity at human wild type CFTR expressed in F508del-CF1 cells assessed as forskolin stimulated iodide flux


Proc Natl Acad Sci USA 104: 20523-8 (2007)

Checked by Author
More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM50164981
PNG
((S)-2-(3-Phenoxy-benzoyl)-1,2,3,4-tetrahydro-isoqu...)
Show SMILES Clc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2cccc(Oc3ccccc3)c2)cc1
Show InChI InChI=1S/C29H23ClN2O3/c30-23-13-15-24(16-14-23)31-28(33)27-18-20-7-4-5-8-22(20)19-32(27)29(34)21-9-6-12-26(17-21)35-25-10-2-1-3-11-25/h1-17,27H,18-19H2,(H,31,33)/t27-/m0/s1
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Genzyme Corp.

Curated by ChEMBL


Assay Description
Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR


Bioorg Med Chem Lett 15: 2087-91 (2005)

More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM7377
PNG
(4-{7-butyl-5H-pyrrolo[2,3-b]pyrazin-6-yl}phenol | ...)
Show SMILES CCCCc1c([nH]c2nccnc12)-c1ccc(O)cc1
Show InChI InChI=1S/C16H17N3O/c1-2-3-4-13-14(11-5-7-12(20)8-6-11)19-16-15(13)17-9-10-18-16/h5-10,20H,2-4H2,1H3,(H,18,19)
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University of Oxford

Curated by ChEMBL


Assay Description
Activity at human wild type CFTR expressed in Calu3 cells assessed as forskolin stimulated iodide flux


Proc Natl Acad Sci USA 104: 20523-8 (2007)

Checked by Author
More data for this
Ligand-Target Pair
CFTR


(Homo sapiens)
BDBM50164971
PNG
((R)-2-(3-Phenoxy-benzoyl)-1,2,3,4-tetrahydro-isoqu...)
Show SMILES CCCCOc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2cccc(Oc3ccccc3)c2)cc1
Show InChI InChI=1S/C33H32N2O4/c1-2-3-20-38-28-18-16-27(17-19-28)34-32(36)31-22-24-10-7-8-11-26(24)23-35(31)33(37)25-12-9-15-30(21-25)39-29-13-5-4-6-14-29/h4-19,21,31H,2-3,20,22-23H2,1H3,(H,34,36)/t31-/m1/s1
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Genzyme Corp.

Curated by ChEMBL


Assay Description
Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR


Bioorg Med Chem Lett 15: 2087-91 (2005)

More data for this
Ligand-Target Pair
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