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Compound Detail

CHEMBL5567544

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O=C(Cc1cccnc1)Nc1cccc(/C=C/c2ccc(NC(=O)NCC3CCOCC3)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5567544
Phase Preclinical
Structure Type MOL
InChI Key FPTQKIIECDWSTA-VOTSOKGWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

470.6
MW (Da)
4.98
ALogP
4
HBA
3
HBD
92.3
PSA (Ų)
0.40
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H30N4O3
MW 470.57
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.33

Activity Summary

IC50 1 meas. best 8.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional epoxide hydrolase 2
CHEMBL4140
 IC50 8.69 8.69 2.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional epoxide hydrolase 2 IC50 = 2.03 nM 8.69 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 Mus musculus 4
38215588 10.1016/j.ejmech.2023.116113 Bifunctional epoxide hydrolase 2 2

Data from ChEMBL 36 via Core Engine