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Compound Detail

CHEMBL2313169

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Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C)CC2)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2313169
Phase Preclinical
Structure Type MOL
InChI Key WVDFTSHLRHONNQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

386.5
MW (Da)
3.65
ALogP
3
HBA
1
HBD
66.5
PSA (Ų)
0.87
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 C21H26N2O3S
MW 386.52
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -2.24

Activity Summary

IC50 1 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional epoxide hydrolase 2
CHEMBL2409
 IC50 7.7 7.7 20.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional epoxide hydrolase 2 IC50 = 20.0 nM 7.7 Inhibition of human sEH assessed as 6-methoxy-2-naphthaldehyde generation preinc... 23237835

Literature References

PubMed DOI Target Context # Activities
23237835 10.1016/j.bmcl.2012.11.084 Bifunctional epoxide hydrolase 2 1

Data from ChEMBL 36 via Core Engine