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Compound Detail

CHEMBL1766290

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CS(=O)(=O)c1ccc(-n2nc(CNC(=O)NC3CCCCCC3)cc2-c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1766290
Phase Preclinical
Structure Type MOL
InChI Key BDZYAHFPSUZYRG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

466.6
MW (Da)
4.46
ALogP
5
HBA
2
HBD
93.1
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30N4O3S
MW 466.61
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.56

Activity Summary

IC50 1 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional epoxide hydrolase 2
CHEMBL2409
 IC50 8.59 8.59 2.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional epoxide hydrolase 2 IC50 = 2.6 nM 8.59 Inhibition of human recombinant soluble epoxide hydrolase after 10 mins by fluor... 21434686

Literature References

PubMed DOI Target Context # Activities
21434686 10.1021/jm2001376 Prostaglandin G/H synthase 1 1
21434686 10.1021/jm2001376 Prostaglandin G/H synthase 2 1
21434686 10.1021/jm2001376 Bifunctional epoxide hydrolase 2 1

Data from ChEMBL 36 via Core Engine