Compound Detail

CHEMBL4741174

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CC[C@H](C)C(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)c(F)c2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4741174
Phase	Preclinical
Structure Type	MOL
InChI Key	JZMJFVHUWVWIOY-NSHDSACASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

389.4

MW (Da)

4.00

ALogP

HBA

HBD

61.4

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 9.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bifunctional epoxide hydrolase 2 CHEMBL2409	Ki	9.43	9.43	0.4	5

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bifunctional epoxide hydrolase 2	Ki	=	0.37	nM	9.43	Inhibition of recombinant human sEH expressed in baculovirus expression system a...	33007552
Bifunctional epoxide hydrolase 2	Ki	=	0.37	nM	9.43	Binding affinity to purified recombinant human sEH by FRET-displacement assay	33550801
Bifunctional epoxide hydrolase 2	Ki	=	0.37	nM	9.43	FRET-displacement assay: FRET assays to determine Ki for the compounds of Table ...	-
Bifunctional epoxide hydrolase 2	Ki	=	0.37	nM	9.43	FRET-displacement assay: FRET assays to determine Ki for the compounds of Table ...	-
Bifunctional epoxide hydrolase 2	Ki	=	0.37	nM	9.43	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	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