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Compound Detail

CHEMBL1949980

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CC(C)c1ccc(NC(=O)C(c2ccccc2)N(C)C(=O)Cc2c[nH]c3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1949980
Phase Preclinical
Structure Type MOL
InChI Key PQAYCXMQTUEDRD-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

439.6
MW (Da)
5.67
ALogP
2
HBA
2
HBD
65.2
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H29N3O2
MW 439.56
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.11

Activity Summary

EC50 6 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cystic fibrosis transmembrane conductance regulator
CHEMBL3992
 EC50 7.16 7.16 70.0 1
Cystic fibrosis transmembrane conductance regulator
CHEMBL4051
 EC50 6.58 6.2225 260.0 4
Unchecked
CHEMBL612545
 EC50 6.52 6.52 300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cystic fibrosis transmembrane conductance regulator EC50 = 70.0 nM 7.16 Potentiation of CFTR F508del mutant in rat FRT cells assessed as increase in iod... 32898816
Cystic fibrosis transmembrane conductance regulator EC50 = 260.0 nM 6.58 Potentiation of CFTR F508del mutant (unknown origin) expressed in FRT cells asse... 34028270
Unchecked EC50 = 300.0 nM 6.52 Potentiation activity at human CFTR delta F508 mutant-mediated iodine flux expre... 22281185
Cystic fibrosis transmembrane conductance regulator EC50 = 390.0 nM 6.41 Potentiation of CFTR F508del mutant (unknown origin) expressed in CHO cells asse... 34028270
Cystic fibrosis transmembrane conductance regulator EC50 = 990.0 nM 6.0 Potentiation of wild-type CFTR (unknown origin) expressed in FRT cells assessed ... 34028270
Cystic fibrosis transmembrane conductance regulator EC50 = 1250.0 nM 5.9 Potentiation of CFTR F508del mutant (unknown origin) expressed in CHO cells asse... 34028270

Literature References

PubMed DOI Target Context # Activities
34028270 10.1021/acs.jmedchem.1c00343 Cystic fibrosis transmembrane conductance regulator 4
32898816 10.1016/j.ejmech.2020.112631 Cystic fibrosis transmembrane conductance regulator 2
22281185 10.1016/j.bmcl.2011.12.128 Unchecked 1

Data from ChEMBL 36 via Core Engine