Compound Detail
CHEMBL2071274
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NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cnn(CCN4CCOCC4)c3)ncc2Cl)[C@H]2C=C[C@@H]1C2
Basic Information
| ChEMBL ID | CHEMBL2071274 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWNWNXCVJAUZBJ-IDCJVQTKSA-N |
2
Targets
3
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
458.9
MW (Da)
1.49
ALogP
9
HBA
3
HBD
123.2
PSA (Ų)
0.51
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 8.05 | 7.58 | 9.0 | 2 |
| Aurora kinase B CHEMBL2185 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | - | - | 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 | = | 9.0 | nM | 8.05 | Inhibition of KDR by HTRF analysis in presence of 1 mM ATP | 22695126 |
| Aurora kinase B | IC50 | = | 27.0 | nM | 7.57 | Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP | 22695126 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 78.0 | nM | 7.11 | Inhibition of human KDR autophosphorylation expressed in mouse NIH/3T3 cells | 22695126 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22695126 | 10.1016/j.bmcl.2012.05.067 | Vascular endothelial growth factor receptor 2 | 2 |
| 22695126 | 10.1016/j.bmcl.2012.05.067 | Aurora kinase B | 1 |
| 22695126 | 10.1016/j.bmcl.2012.05.067 | NCI-H1299 | 1 |
| 22695126 | 10.1016/j.bmcl.2012.05.067 | No relevant target | 1 |
| 22695126 | 10.1016/j.bmcl.2012.05.067 | Liver | 1 |
| 22695126 | 10.1016/j.bmcl.2012.05.067 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine