Compound Detail
CHEMBL2397139
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CNC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL2397139 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UHCRWCSTKBZBFL-MGAMQBSKSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
425.6
MW (Da)
4.00
ALogP
3
HBA
3
HBD
79.5
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 9.3 | 9.3 | 0.5 | 2 |
| Unchecked CHEMBL612545 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
Activity Data Samples
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 assessed as cyano(6-me... | 23726028 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 0.5 | nM | 9.3 | sEH Assay: See reference (Jones, P. D.; Wolf, N. M.; Morisseau, C.; Whetstone, P... | - |
| Unchecked | IC50 | = | 2.4 | nM | 8.62 | Inhibition of recombinant purified chicken soluble epoxide hydrolase using fluor... | 25479771 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25479771 | 10.1016/j.bmcl.2014.11.053 | Unchecked | 2 |
| 25479771 | 10.1016/j.bmcl.2014.11.053 | Liver microsome | 2 |
| 25479771 | 10.1016/j.bmcl.2014.11.053 | ADMET | 2 |
| 23726028 | 10.1016/j.bmcl.2013.05.011 | HUVEC | 1 |
| 23726028 | 10.1016/j.bmcl.2013.05.011 | Huh-7 | 1 |
| 23726028 | 10.1016/j.bmcl.2013.05.011 | HepG2 | 1 |
| 23726028 | 10.1016/j.bmcl.2013.05.011 | RAF proto-oncogene serine/threonine-protein kinase | 1 |
| 23726028 | 10.1016/j.bmcl.2013.05.011 | Bifunctional epoxide hydrolase 2 | 1 |
| 25479771 | 10.1016/j.bmcl.2014.11.053 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine