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Compound Detail

CHEMBL3357142

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CC(C)(C)c1cc(F)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3357142
Phase Preclinical
Structure Type MOL
InChI Key JWBPGZVDKNUEHY-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
9
PK Parameters
2
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
3.92
ALogP
3
HBA
3
HBD
82.2
PSA (Ų)
0.65
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19FN2O3
MW 354.38
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.65

Activity Summary

EC50 2 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cystic fibrosis transmembrane conductance regulator
CHEMBL4051
 EC50 8.7 8.025 2.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 520.0 ng.hr.mL-1 Rattus norvegicus
AUC 650.0 ng.hr.mL-1 Rattus norvegicus
AUC 3040.0 ng.hr.mL-1 Rattus norvegicus
CL 62.9 mL.min-1.kg-1 Rattus norvegicus
CL 17.7 mL.min-1.kg-1 Rattus norvegicus
CL 5.5 mL.min-1.kg-1 Rattus norvegicus
T1/2 1.1 hr Rattus norvegicus
T1/2 2.9 hr Rattus norvegicus
T1/2 9.5 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cystic fibrosis transmembrane conductance regulator EC50 = 2.0 nM 8.7 Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after... 25441013
Cystic fibrosis transmembrane conductance regulator EC50 = 45.0 nM 7.35 Potentiation of human CFTR F508del/G551D mutant in human bronchial epithelial ce... 25441013

Literature References

PubMed DOI Target Context # Activities
25441013 10.1021/jm5012808 Rattus norvegicus 12
25441013 10.1021/jm5012808 Cystic fibrosis transmembrane conductance regulator 2

Data from ChEMBL 36 via Core Engine