Compound Detail
CHEMBL1162958
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Basic Information
| ChEMBL ID | CHEMBL1162958 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MSLRCTIJTGCYGK-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
394.8
MW (Da)
4.77
ALogP
6
HBA
2
HBD
89.3
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.72
Ki 1 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 CHEMBL279 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 6.12 | 6.12 | 766.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 | Ki | = | 12.0 | nM | 7.92 | Inhibition of KDR phosphorylation | 17696416 |
| RAF proto-oncogene serine/threonine-protein kinase | IC50 | = | 19.0 | nM | 7.72 | Inhibition of c-Raf assessed as phosphorylation of MEK1/2 by ELISA | 21543226 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 21.0 | nM | 7.68 | Inhibition of B-Raf V599E mutant assessed as phosphorylation of MEK1/2 by ELISA | 21543226 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 766.0 | nM | 6.12 | Inhibition of VEGF-stimulated HUVEC cell proliferation after 72 hrs | 17696416 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17696416 | 10.1021/jm070034i | Vascular endothelial growth factor receptor 2 | 2 |
| 21543226 | 10.1016/j.bmcl.2011.04.023 | Caco-2 | 1 |
| 21543226 | 10.1016/j.bmcl.2011.04.023 | Serine/threonine-protein kinase B-raf | 1 |
| 21543226 | 10.1016/j.bmcl.2011.04.023 | RAF proto-oncogene serine/threonine-protein kinase | 1 |
Data from ChEMBL 36 via Core Engine