Compound Detail
CHEMBL461991
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Basic Information
| ChEMBL ID | CHEMBL461991 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MVXAWROAJALYHX-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
398.5
MW (Da)
5.88
ALogP
6
HBA
3
HBD
78.5
PSA (Ų)
0.34
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase A CHEMBL4722 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Aurora kinase B CHEMBL2185 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| Vascular endothelial growth factor receptor 3 CHEMBL1955 | IC50 | 5.19 | 5.19 | 6500.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 5.06 | 5.06 | 8800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase A | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of Aurora A by virtual HTS assay | 19211246 |
| Aurora kinase B | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of Aurora B by virtual HTS assay | 19211246 |
| Vascular endothelial growth factor receptor 3 | IC50 | = | 6500.0 | nM | 5.19 | Inhibition of VEGFR3 by virtual HTS assay | 19211246 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 8800.0 | nM | 5.06 | Inhibition of VEGFR2 by virtual HTS assay | 19211246 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19211246 | 10.1016/j.bmcl.2009.01.054 | Epidermal growth factor receptor | 1 |
| 19211246 | 10.1016/j.bmcl.2009.01.054 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 19211246 | 10.1016/j.bmcl.2009.01.054 | Insulin receptor | 1 |
| 19211246 | 10.1016/j.bmcl.2009.01.054 | Vascular endothelial growth factor receptor 2 | 1 |
| 19211246 | 10.1016/j.bmcl.2009.01.054 | Vascular endothelial growth factor receptor 3 | 1 |
| 19211246 | 10.1016/j.bmcl.2009.01.054 | Aurora kinase B | 1 |
| 19211246 | 10.1016/j.bmcl.2009.01.054 | Aurora kinase A | 1 |
Data from ChEMBL 36 via Core Engine