Compound Detail
CHEMBL2023231
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Basic Information
| ChEMBL ID | CHEMBL2023231 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YCQBFDHXDTYLME-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
5
PK Parameters
4
Publications
0
Known Names
Molecular Properties
470.6
MW (Da)
5.60
ALogP
7
HBA
3
HBD
107.1
PSA (Ų)
0.31
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Aurora kinase B CHEMBL2185 | IC50 | 6.94 | 6.94 | 114.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5220.0 | ng.hr.mL-1 | Mus musculus |
| CL | 15.0 | mL.min-1.kg-1 | Mus musculus |
| F | 44.0 | % | Mus musculus |
| T1/2 | 1.3 | hr | Mus musculus |
| Vd | 1.5 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of KDR using 1 mM ATP by HTRF assay | 22465635 |
| Aurora kinase B | IC50 | = | 114.0 | nM | 6.94 | Inhibition of Aurora B using 1 mM ATP by HTRF assay | 22465635 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22465635 | 10.1016/j.bmcl.2012.03.035 | Mus musculus | 6 |
| 22465635 | 10.1016/j.bmcl.2012.03.035 | Aurora kinase B | 2 |
| 22465635 | 10.1016/j.bmcl.2012.03.035 | Vascular endothelial growth factor receptor 2 | 1 |
| 22465635 | 10.1016/j.bmcl.2012.03.035 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine