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Compound Detail

CHEMBL3357138

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CC(C)(C)c1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)cc1S(N)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3357138
Phase Preclinical
Structure Type MOL
InChI Key VLHWVZKSWZPGQN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

399.5
MW (Da)
2.73
ALogP
4
HBA
3
HBD
122.1
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21N3O4S
MW 399.47
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.16

Activity Summary

EC50 1 meas. best 5.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cystic fibrosis transmembrane conductance regulator
CHEMBL4051
 EC50 5.29 5.29 5100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cystic fibrosis transmembrane conductance regulator EC50 = 5100.0 nM 5.29 Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after... 25441013

Literature References

PubMed DOI Target Context # Activities
25441013 10.1021/jm5012808 Cystic fibrosis transmembrane conductance regulator 1

Data from ChEMBL 36 via Core Engine