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Compound Detail

CHEMBL4067074

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CC(=O)NS(=O)(=O)c1ccc(CNC(=O)c2ccc(C(C)(C)C)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4067074
Phase Preclinical
Structure Type MOL
InChI Key PBXWVAXVBPRIBQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

388.5
MW (Da)
2.74
ALogP
4
HBA
2
HBD
92.3
PSA (Ų)
0.82
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 C20H24N2O4S
MW 388.49
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.38

Activity Summary

IC50 1 meas. best 4.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional epoxide hydrolase 2
CHEMBL2409
 IC50 4.9 4.9 12700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional epoxide hydrolase 2 IC50 = 12700.0 nM 4.9 Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30... 28845983

Literature References

PubMed DOI Target Context # Activities
28845983 10.1021/acs.jmedchem.7b00398 Bile acid receptor 1
28845983 10.1021/acs.jmedchem.7b00398 Bifunctional epoxide hydrolase 2 1

Data from ChEMBL 36 via Core Engine