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Compound Detail

CHEMBL5569391

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CC(C)CNC(=O)Nc1ccc(/C=C/c2ccc3c(c2)OCO3)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5569391
Phase Preclinical
Structure Type MOL
InChI Key DZHCGLKLICTKQV-HWKANZROSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
4.50
ALogP
3
HBA
2
HBD
59.6
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21FN2O3
MW 356.40
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.04

Activity Summary

IC50 1 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional epoxide hydrolase 2
CHEMBL4140
 IC50 8.17 8.17 6.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional epoxide hydrolase 2 IC50 = 6.72 nM 8.17 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