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Compound Detail

CHEMBL5746598

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O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)C2(C(F)(F)F)CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5746598
Phase Preclinical
Structure Type MOL
InChI Key MVSICWOXCOWMCB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

439.4
MW (Da)
4.04
ALogP
3
HBA
2
HBD
70.7
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19F6N3O3
MW 439.36
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -1.36

Activity Summary

Ki 1 meas. best 10.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional epoxide hydrolase 2
CHEMBL2409
 Ki 10.3 10.3 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional epoxide hydrolase 2 Ki = 0.05 nM 10.3 Assays for Epoxide Hydrolase Activity: Any of a number of standard assays for de... -

Data from ChEMBL 36 via Core Engine