Compound Detail
CHEMBL2397147
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O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N[C@H]1CC[C@H](Oc2ccc(C(=O)O)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL2397147 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPNZXPSQLQGYMM-SAZUREKKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
456.9
MW (Da)
5.57
ALogP
3
HBA
3
HBD
87.7
PSA (Ų)
0.55
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 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 | 1 |
| RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906 | IC50 | 5.37 | 5.37 | 4300.0 | 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 |
| RAF proto-oncogene serine/threonine-protein kinase | IC50 | = | 4300.0 | nM | 5.37 | Inhibition of full length recombinant c-RAF (unknown origin) using MEK1 as subst... | 23726028 |
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 |
Data from ChEMBL 36 via Core Engine