Compound Detail

CHEMBL1818413

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CN(C(=O)NC1C2CC3CC(C2)CC1C3)c1ccc(F)c(F)c1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1818413
Phase	Preclinical
Structure Type	MOL
InChI Key	YTGULOTXHVCRDO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

338.4

MW (Da)

4.07

ALogP

HBA

HBD

32.3

PSA (Å²)

0.81

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 1 meas. best 7.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bifunctional epoxide hydrolase 2 CHEMBL2409	IC50	7.42	7.42	38.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bifunctional epoxide hydrolase 2	IC50	=	38.1	nM	7.42	Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substra...	21840723

PubMed	DOI	Target Context	# Activities
21840723	10.1016/j.bmc.2011.07.034	Escherichia coli	2
21840723	10.1016/j.bmc.2011.07.034	Klebsiella pneumoniae	1
21840723	10.1016/j.bmc.2011.07.034	Pseudomonas aeruginosa	1
21840723	10.1016/j.bmc.2011.07.034	Staphylococcus aureus	1
21840723	10.1016/j.bmc.2011.07.034	Bacillus anthracis	1
21840723	10.1016/j.bmc.2011.07.034	Enterococcus faecalis	1
21840723	10.1016/j.bmc.2011.07.034	Enterococcus faecium	1
21840723	10.1016/j.bmc.2011.07.034	Bifunctional epoxide hydrolase 2	1
21840723	10.1016/j.bmc.2011.07.034	Hydrolase, alpha/beta hydrolase fold family	1
21840723	10.1016/j.bmc.2011.07.034	Epoxide hydrolase B	1
21840723	10.1016/j.bmc.2011.07.034	Mycobacterium tuberculosis	1
21840723	10.1016/j.bmc.2011.07.034	Unchecked	1

Data from ChEMBL 36 via Core Engine