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Compound Detail

CHEMBL5569926

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O=C(NCC1CCOCC1)Nc1ccc(/C=C/c2cccc(NC(=O)c3ccccn3)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5569926
Phase Preclinical
Structure Type MOL
InChI Key KGZOLDZZKDPIGC-BQYQJAHWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

456.6
MW (Da)
5.05
ALogP
4
HBA
3
HBD
92.3
PSA (Ų)
0.43
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28N4O3
MW 456.55
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.35

Activity Summary

IC50 1 meas. best 8.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional epoxide hydrolase 2
CHEMBL4140
 IC50 8.07 8.07 8.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional epoxide hydrolase 2 IC50 = 8.42 nM 8.07 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