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Compound Detail

CHEMBL6000653

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CCC(c1cn(-c2ccccc2F)nn1)c1cc(-c2cnc(C(F)(F)F)nc2)c2c(N)ncnn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6000653
Phase Preclinical
Structure Type MOL
InChI Key VQLONJOHZYCKTM-UHFFFAOYSA-N
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

483.4
MW (Da)
4.05
ALogP
9
HBA
1
HBD
112.7
PSA (Ų)
0.38
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17F4N9
MW 483.43
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -1.42

Activity Summary

EC50 6 meas. best 8.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cystic fibrosis transmembrane conductance regulator
CHEMBL4051
 EC50 8.73 8.075 1.9 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cystic fibrosis transmembrane conductance regulator EC50 = 1.88 nM 8.73 FRT Ion Flux Assay of F508del CFTR Potentiation: Fischer rat thyroid (FRT) cell ... -
Cystic fibrosis transmembrane conductance regulator EC50 = 2.0 nM 8.7 Chamber Electrophysiology Assay of CFTR Potentiation in CF Bronchial Epithelial ... -
Cystic fibrosis transmembrane conductance regulator EC50 = 4.93 nM 8.31 Chamber Electrophysiology Assay of CFTR Potentiation in CF Bronchial Epithelial ... -
Cystic fibrosis transmembrane conductance regulator EC50 = 5.83 nM 8.23 FRT Ion Flux Assay of F508del CFTR Potentiation: Fischer rat thyroid (FRT) cell ... -
Cystic fibrosis transmembrane conductance regulator EC50 = 36.6 nM 7.44 Chamber Electrophysiology Assay of CFTR Potentiation in CF Bronchial Epithelial ... -
Cystic fibrosis transmembrane conductance regulator EC50 = 91.2 nM 7.04 FRT Ion Flux Assay of F508del CFTR Potentiation: Fischer rat thyroid (FRT) cell ... -

Data from ChEMBL 36 via Core Engine