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

CHEMBL1615216

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
CC(C)c1noc(C2CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1615216
Phase Preclinical
Structure Type MOL
InChI Key WYQYSMZPAAVISB-SJORKVTESA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
3.64
ALogP
4
HBA
1
HBD
71.3
PSA (Ų)
0.91
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H26N4O2
MW 354.45
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.75

Activity Summary

IC50 8 meas. best 8.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional epoxide hydrolase 2
CHEMBL2409
 IC50 8.21 8.024 6.1 5
Bifunctional epoxide hydrolase 2
CHEMBL5669
 IC50 8.08 7.9533 8.3 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional epoxide hydrolase 2 IC50 = 6.1 nM 8.21 Inhibition of human recombinant soluble epoxide hydrolase after 1 hr by fluoresc... 24530032
Bifunctional epoxide hydrolase 2 IC50 = 8.3 nM 8.08 Inhibition of rat recombinant soluble epoxide hydrolase after 1 hr by fluorescen... 24530032
Bifunctional epoxide hydrolase 2 IC50 = 8.511 nM 8.07 Inhibition of human soluble epoxide hydrolase in cell free system 21192659
Bifunctional epoxide hydrolase 2 IC50 = 8.5 nM 8.07 Inhibition of human soluble epoxide hydrolase in cell free system 21192659
Bifunctional epoxide hydrolase 2 IC50 = 12.88 nM 7.89 Inhibition of rat soluble epoxide hydrolase in cell free system 21192659
Bifunctional epoxide hydrolase 2 IC50 = 13.0 nM 7.89 Inhibition of rat soluble epoxide hydrolase in cell free system 21192659
Bifunctional epoxide hydrolase 2 IC50 = 13.0 nM 7.89 Inhibition of soluble epoxide hydrolase in human HepG2 cells after 30 mins 21192659
Bifunctional epoxide hydrolase 2 IC50 = 13.18 nM 7.88 Inhibition of soluble epoxide hydrolase in human HepG2 cells after 30 mins 21192659

Literature References

PubMed DOI Target Context # Activities
21192659 10.1021/jm101273e Bifunctional epoxide hydrolase 2 6
24530032 10.1016/j.bmc.2014.01.040 Liver microsome 2
24530032 10.1016/j.bmc.2014.01.040 Bifunctional epoxide hydrolase 2 2
21192659 10.1021/jm101273e HepG2 1
24530032 10.1016/j.bmc.2014.01.040 Cytochrome P450 2C19 1
24530032 10.1016/j.bmc.2014.01.040 Cytochrome P450 2C8 1
24530032 10.1016/j.bmc.2014.01.040 No relevant target 1

Data from ChEMBL 36 via Core Engine