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Compound Detail

CHEMBL4077574

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

Basic Information

ChEMBL ID CHEMBL4077574
Phase Preclinical
Structure Type MOL
InChI Key KNTAYNIZCOGUCX-NSHDSACASA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

368.5
MW (Da)
2.78
ALogP
5
HBA
3
HBD
101.7
PSA (Ų)
0.76
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 C18H28N2O4S
MW 368.50
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.41

Activity Summary

EC50 2 meas. best 6.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cystic fibrosis transmembrane conductance regulator
CHEMBL4051
 EC50 6.9 6.005 127.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cystic fibrosis transmembrane conductance regulator EC50 = 127.0 nM 6.9 Potentiation of CFTR F508del mutant (unknown origin) expressed in human CFBE41o ... 29148763
Cystic fibrosis transmembrane conductance regulator EC50 = 7777.0 nM 5.11 Potentiation of CFTR G551D mutant (unknown origin) expressed in HEK293 cells inc... 29148763

Literature References

PubMed DOI Target Context # Activities
29148763 10.1021/acs.jmedchem.7b01288 Cystic fibrosis transmembrane conductance regulator 4

Data from ChEMBL 36 via Core Engine