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Compound Detail

CHEMBL4066461

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CC1(C)Cc2c(sc(NC(=O)c3ccccc3NS(C)(=O)=O)c2C(N)=O)C(C)(C)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4066461
Phase Preclinical
Structure Type MOL
InChI Key NVEJOBFLXKNKQG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

451.6
MW (Da)
3.06
ALogP
6
HBA
3
HBD
127.6
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25N3O5S2
MW 451.57
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.30

Activity Summary

EC50 1 meas. best 6.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cystic fibrosis transmembrane conductance regulator
CHEMBL4051
 EC50 6.83 6.83 147.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cystic fibrosis transmembrane conductance regulator EC50 = 147.0 nM 6.83 Potentiation of CFTR F508del mutant (unknown origin) expressed in human CFBE41o ... 29148763

Literature References

PubMed DOI Target Context # Activities
29148763 10.1021/acs.jmedchem.7b01288 Cystic fibrosis transmembrane conductance regulator 1

Data from ChEMBL 36 via Core Engine