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Compound Detail

CHEMBL5891245

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

Basic Information

ChEMBL ID CHEMBL5891245
Phase Preclinical
Structure Type MOL
InChI Key BLOKHJPAYORLMS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

423.4
MW (Da)
4.16
ALogP
2
HBA
2
HBD
61.4
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19F6N3O2
MW 423.36
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -1.43

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 FRET-displacement assay: FRET assays to determine Ki for the compounds of Table ... -

Data from ChEMBL 36 via Core Engine