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Compound Detail

CHEMBL5566013

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O=C(NCC1CCOCC1)Nc1cccc(/C=C/c2ccc3c(c2)OCO3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5566013
Phase Preclinical
Structure Type MOL
InChI Key CAIDRPPJVIBMBC-SNAWJCMRSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

380.4
MW (Da)
4.13
ALogP
4
HBA
2
HBD
68.8
PSA (Ų)
0.77
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24N2O4
MW 380.44
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.82

Activity Summary

IC50 1 meas. best 8.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional epoxide hydrolase 2
CHEMBL4140
 IC50 8.56 8.56 2.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional epoxide hydrolase 2 IC50 = 2.74 nM 8.56 Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated... 38215588

Literature References

PubMed DOI Target Context # Activities
38215588 10.1016/j.ejmech.2023.116113 Bifunctional epoxide hydrolase 2 2

Data from ChEMBL 36 via Core Engine