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Compound Detail

CHEMBL4084934

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CC(C)(C)CC(O)C(=O)Nc1sc2c(c1C(N)=O)CC(C)(C)OC2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4084934
Phase Preclinical
Structure Type MOL
InChI Key RJMICFNYKBVTGB-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

382.5
MW (Da)
3.17
ALogP
5
HBA
3
HBD
101.7
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H30N2O4S
MW 382.53
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -0.35

Activity Summary

EC50 2 meas. best 9.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cystic fibrosis transmembrane conductance regulator
CHEMBL4051
 EC50 9.27 7.64 0.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cystic fibrosis transmembrane conductance regulator EC50 = 0.54 nM 9.27 Potentiation of CFTR F508del mutant (unknown origin) expressed in human CFBE41o ... 29148763
Cystic fibrosis transmembrane conductance regulator EC50 = 981.0 nM 6.01 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
29148763 10.1021/acs.jmedchem.7b01288 Unchecked 1

Data from ChEMBL 36 via Core Engine