Compound Detail
CHEMBL2397138
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CNC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL2397138 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNPWHXLRBKEIPP-RZDIXWSQSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
451.4
MW (Da)
4.46
ALogP
4
HBA
3
HBD
88.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
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 | 9.0 | 0.5 | 2 |
| Fatty-acid amide hydrolase 1 CHEMBL2243 | IC50 | 6.77 | 6.77 | 170.0 | 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 | = | 2.0 | nM | 8.7 | Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovir... | 29366648 |
| Fatty-acid amide hydrolase 1 | IC50 | = | 170.0 | nM | 6.77 | Inhibition of human FAAH expressed in baculovirus-infected High Five cells S9 fr... | 29366648 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
| 29366648 | 10.1016/j.bmcl.2018.01.003 | Bifunctional epoxide hydrolase 2 | 1 |
| 29366648 | 10.1016/j.bmcl.2018.01.003 | Fatty-acid amide hydrolase 1 | 1 |
Data from ChEMBL 36 via Core Engine