Compound Detail

CHEMBL1766285

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NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)NC3CCCCCC3)cc2-c2ccccc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1766285
Phase	Preclinical
Structure Type	MOL
InChI Key	YWSQVXZPIBFORJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

495.6

MW (Da)

4.14

ALogP

HBA

HBD

119.1

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bifunctional epoxide hydrolase 2 CHEMBL2409	IC50	9.3	9.3	0.5	1
Unchecked CHEMBL612545	IC50	9.0	8.7267	1.0	3
Prostaglandin G/H synthase 2 CHEMBL230	IC50	5.7	5.7	2000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bifunctional epoxide hydrolase 2	IC50	=	0.5	nM	9.3	Inhibition of human recombinant soluble epoxide hydrolase after 10 mins by fluor...	21434686
Unchecked	IC50	=	1.0	nM	9.0	Inhibition Assay: The enzyme also can be detected based on the binding of specif...	-
Unchecked	IC50	=	2.0	nM	8.7	Inhibition Assay: The enzyme also can be detected based on the binding of specif...	-
Unchecked	IC50	=	3.3	nM	8.48	Inhibition of recombinant purified chicken soluble epoxide hydrolase using fluor...	25479771
Prostaglandin G/H synthase 2	IC50	=	2000.0	nM	5.7	Inhibition of human recombinant COX-2 after 2 mins by fluorescence assay	21434686

PubMed	DOI	Target Context	# Activities
21434686	10.1021/jm2001376	Prostaglandin G/H synthase 1	1
21434686	10.1021/jm2001376	Prostaglandin G/H synthase 2	1
21434686	10.1021/jm2001376	Bifunctional epoxide hydrolase 2	1
25479771	10.1016/j.bmcl.2014.11.053	Unchecked	1

Data from ChEMBL 36 via Core Engine