Compound Detail

CHEMBL4743434

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CC(C)C(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)c(F)c2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4743434
Phase	Preclinical
Structure Type	MOL
InChI Key	KCYFENQWYLTXQO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

391.4

MW (Da)

3.49

ALogP

HBA

HBD

70.7

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 9.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bifunctional epoxide hydrolase 2 CHEMBL2409	Ki	9.51	9.51	0.3	4

Parameter	Value	Units	Species
AUC	4262.02	ng.hr.mL-1	Mus musculus
Cmax	423.0	nM	Mus musculus
T1/2	6.6	hr	Mus musculus
Tmax	10.0	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bifunctional epoxide hydrolase 2	Ki	=	0.31	nM	9.51	Inhibition of recombinant human sEH expressed in baculovirus expression system a...	33007552
Bifunctional epoxide hydrolase 2	Ki	=	0.31	nM	9.51	Binding affinity to purified recombinant human sEH by FRET-displacement assay	33550801
Bifunctional epoxide hydrolase 2	Ki	=	0.31	nM	9.51	FRET-displacement assay: FRET assays to determine Ki for the compounds of Table ...	-
Bifunctional epoxide hydrolase 2	Ki	=	0.31	nM	9.51	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	ADMET	5
33007552	10.1016/j.bmc.2020.115735	Bifunctional epoxide hydrolase 2	3
33007552	10.1016/j.bmc.2020.115735	No relevant target	2
33550801	10.1021/acs.jmedchem.0c01886	No relevant target	2
33550801	10.1021/acs.jmedchem.0c01886	Bifunctional epoxide hydrolase 2	2

Data from ChEMBL 36 via Core Engine