Compound Detail

CHEMBL4740401

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Cc1occc1C(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4740401
Phase	Preclinical
Structure Type	MOL
InChI Key	XVVKIKYRNROXOE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

395.4

MW (Da)

4.03

ALogP

HBA

HBD

74.6

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 9.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bifunctional epoxide hydrolase 2 CHEMBL2409	Ki	9.66	9.438	0.2	5

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bifunctional epoxide hydrolase 2	Ki	=	0.22	nM	9.66	FRET-displacement assay: FRET assays to determine Ki for the compounds of Table ...	-
Bifunctional epoxide hydrolase 2	Ki	=	0.22	nM	9.66	Assays for Epoxide Hydrolase Activity: Any of a number of standard assays for de...	-
Bifunctional epoxide hydrolase 2	Ki	=	0.51	nM	9.29	Inhibition of recombinant human sEH expressed in baculovirus expression system a...	33007552
Bifunctional epoxide hydrolase 2	Ki	=	0.51	nM	9.29	FRET-displacement assay: FRET assays to determine Ki for the compounds of Table ...	-
Bifunctional epoxide hydrolase 2	Ki	=	0.51	nM	9.29	Assays for Epoxide Hydrolase Activity: Any of a number of standard assays for de...	-

PubMed	DOI	Target Context	# Activities
33007552	10.1016/j.bmc.2020.115735	No relevant target	3
33007552	10.1016/j.bmc.2020.115735	Bifunctional epoxide hydrolase 2	2

Data from ChEMBL 36 via Core Engine