Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL245159

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(Nc1ccc(OCCCN2CCOCC2)cc1)NC12CC3CC(CC(C3)C1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL245159
Phase Preclinical
Structure Type MOL
InChI Key DYGFYDWVTAWNJD-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
2
PK Parameters
10
Publications
0
Known Names

Molecular Properties

413.6
MW (Da)
3.88
ALogP
4
HBA
2
HBD
62.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H35N3O3
MW 413.56
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -1.50

Activity Summary

IC50 3 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional epoxide hydrolase 2
CHEMBL2409
 IC50 8.89 8.6033 1.3 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 8400.0 min.g.nM/mg Canis lupus familiaris
T1/2 2.167 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional epoxide hydrolase 2 IC50 = 1.3 nM 8.89 Inhibition of human recombinant soluble epoxide hydrolase by fluorescent based a... 17894481
Bifunctional epoxide hydrolase 2 IC50 = 1.3 nM 8.89 Inhibition of human soluble epoxide hydrolase by fluorescent endpoint assay 19520575
Bifunctional epoxide hydrolase 2 IC50 = 9.4 nM 8.03 Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substra... 22522007

Literature References

PubMed DOI Target Context # Activities
17894481 10.1021/jm070705c No relevant target 2
17894481 10.1021/jm070705c Canis familiaris 2
17894481 10.1021/jm070705c Bifunctional epoxide hydrolase 2 1
17894481 10.1021/jm070705c Liver microsomes 1
17894481 10.1021/jm070705c ADMET 1
19520575 10.1016/j.bmcl.2009.05.102 Bifunctional epoxide hydrolase 2 1
22522007 10.1016/j.bmc.2012.03.058 Bifunctional epoxide hydrolase 2 1
22522007 10.1016/j.bmc.2012.03.058 Unchecked 1
22522007 10.1016/j.bmc.2012.03.058 ADMET 1
22522007 10.1016/j.bmc.2012.03.058 Mycobacterium tuberculosis 1

Data from ChEMBL 36 via Core Engine