Compound Detail
CHEMBL2397146
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CNC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)cn1
Basic Information
| ChEMBL ID | CHEMBL2397146 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XVUHBENWLBKIMX-MQMHXKEQSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
470.9
MW (Da)
4.63
ALogP
4
HBA
3
HBD
92.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 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 | 8.29 | 8.29 | 5.1 | 1 |
| RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906 | IC50 | 6.76 | 6.76 | 175.0 | 2 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 5.82 | 5.82 | 1500.0 | 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 | = | 0.5 | nM | 9.3 | sEH Assay: See reference (Jones, P. D.; Wolf, N. M.; Morisseau, C.; Whetstone, P... | - |
| Unchecked | IC50 | = | 5.1 | nM | 8.29 | Inhibition of recombinant purified chicken soluble epoxide hydrolase using fluor... | 25479771 |
| RAF proto-oncogene serine/threonine-protein kinase | IC50 | = | 175.0 | nM | 6.76 | Inhibition of full length recombinant c-RAF (unknown origin) using MEK1 as subst... | 23726028 |
| RAF proto-oncogene serine/threonine-protein kinase | IC50 | = | 175.0 | nM | 6.76 | ADP-Glo Kinase Assay: Inhibitor Concentration at 50% enzyme inhibition (IC50) va... | - |
| Serine/threonine-protein kinase B-raf | IC50 | = | 1500.0 | nM | 5.82 | ADP-Glo Kinase Assay: Inhibitor Concentration at 50% enzyme inhibition (IC50) va... | - |
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 | Vascular endothelial growth factor receptor 2 | 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 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine