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Compound Detail

CHEMBL4101361

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

Basic Information

ChEMBL ID CHEMBL4101361
Phase Preclinical
Structure Type MOL
InChI Key KBQJHEQQYMAEOD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

340.4
MW (Da)
2.14
ALogP
5
HBA
3
HBD
101.7
PSA (Ų)
0.78
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 C16H24N2O4S
MW 340.45
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.31

Activity Summary

EC50 1 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cystic fibrosis transmembrane conductance regulator
CHEMBL4051
 EC50 7.8 7.8 16.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cystic fibrosis transmembrane conductance regulator EC50 = 16.0 nM 7.8 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