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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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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)


Citation and Details
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


Citation and Details
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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Genzyme Corp.

Curated by ChEMBL


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


Citation and Details
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


Citation and Details
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


Citation and Details
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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Genzyme Corp.

Curated by ChEMBL


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


Citation and Details
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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Genzyme Corp.

Curated by ChEMBL


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


Citation and Details
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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Genzyme Corp.

Curated by ChEMBL


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


Citation and Details
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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Genzyme Corp.

Curated by ChEMBL


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


Citation and Details
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


Citation and Details
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


Citation and Details
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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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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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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n/an/an/an/a 100n/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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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 140n/an/an/an/a



University of Oxford

Curated by ChEMBL


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


Citation and Details
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


Citation and Details
More data for this
Ligand-Target Pair
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