Compound Detail

CHEMBL242655

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CCOCCOCCOCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL242655
Phase	Preclinical
Structure Type	MOL
InChI Key	NBKGUPAYHLZPHD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

396.6

MW (Da)

3.49

ALogP

HBA

HBD

68.8

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H40N2O4
MW	396.57
Aromatic Rings	0
Heavy Atoms	28
NP-Likeness	-0.81

Activity Summary

IC50 14 meas. best 8.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	8.7	7.795	2.0	8
Bifunctional epoxide hydrolase 2 CHEMBL4140	IC50	8.52	8.52	3.0	1
Bifunctional epoxide hydrolase 2 CHEMBL5669	IC50	8.3	8.3	5.0	1
Bifunctional epoxide hydrolase 2 CHEMBL2409	IC50	7.85	7.85	14.0	4

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	1.9	10^4nM.min	Canis lupus familiaris
AUC	3000.0	min.g.nM/mg	Rattus norvegicus
AUC	8300.0	min.g.nM/mg	Canis lupus familiaris
T1/2	0.65	hr	Rattus norvegicus
T1/2	3.0	hr	Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	2.0	nM	8.7	Inhibition of hamster soluble epoxide hydrolase by radioactive assay	17616115
Bifunctional epoxide hydrolase 2	IC50	=	3.0	nM	8.52	Inhibition of mouse recombinant soluble epoxide hydrolase by fluorescent assay	17616115
Unchecked	IC50	=	3.0	nM	8.52	Inhibition Assay: The enzyme also can be detected based on the binding of specif...	-
Bifunctional epoxide hydrolase 2	IC50	=	5.0	nM	8.3	Inhibition of rat recombinant soluble epoxide hydrolase by fluorescent assay	17616115
Unchecked	IC50	=	6.0	nM	8.22	Inhibition Assay: The enzyme also can be detected based on the binding of specif...	-
Bifunctional epoxide hydrolase 2	IC50	=	14.0	nM	7.85	Inhibition of human sEH by fluorescent assay	17616115
Bifunctional epoxide hydrolase 2	IC50	=	14.0	nM	7.85	Inhibition of human recombinant soluble epoxide hydrolase by fluorescent based a...	17894481
Bifunctional epoxide hydrolase 2	IC50	=	14.0	nM	7.85	Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 m...	22079754
Bifunctional epoxide hydrolase 2	IC50	=	14.1	nM	7.85	Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substra...	22522007
Unchecked	IC50	=	23.0	nM	7.64	Inhibition Assay: The enzyme also can be detected based on the binding of specif...	-
Unchecked	IC50	=	27.0	nM	7.57	Inhibition of cat soluble epoxide hydrolase by radioactive assay	17616115
Unchecked	IC50	=	27.0	nM	7.57	Inhibition Assay: The enzyme also can be detected based on the binding of specif...	-
Unchecked	IC50	=	86.0	nM	7.07	Inhibition of dog soluble epoxide hydrolase by radioactive assay	17616115
Unchecked	IC50	=	86.0	nM	7.07	Inhibition Assay: The enzyme also can be detected based on the binding of specif...	-

Literature References

PubMed	DOI	Target Context	# Activities
17616115	10.1021/jm070270t	Bifunctional epoxide hydrolase 2	3
17616115	10.1021/jm070270t	Unchecked	3
17894481	10.1021/jm070705c	No relevant target	2
17894481	10.1021/jm070705c	Rattus norvegicus	2
17894481	10.1021/jm070705c	Canis familiaris	2
17616115	10.1021/jm070270t	Canis familiaris	1
17894481	10.1021/jm070705c	Bifunctional epoxide hydrolase 2	1
17894481	10.1021/jm070705c	Liver microsomes	1
17894481	10.1021/jm070705c	ADMET	1
22079754	10.1016/j.bmcl.2011.10.074	Bifunctional epoxide hydrolase 2	1
22522007	10.1016/j.bmc.2012.03.058	Mycobacterium tuberculosis	1
22522007	10.1016/j.bmc.2012.03.058	Bifunctional epoxide hydrolase 2	1
21354674	10.1016/j.ejmech.2011.01.047	No relevant target	1

Data from ChEMBL 36 via Core Engine