Compound Detail
CHEMBL2071197
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COc1cnc(Nc2cnn(C)c2)nc1N[C@H]1[C@@H](C(N)=O)[C@@H]2C=C[C@H]1C2
Basic Information
| ChEMBL ID | CHEMBL2071197 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KWNQIKSDUIQHRX-XXSPCDMZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
355.4
MW (Da)
1.05
ALogP
8
HBA
3
HBD
120.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase B CHEMBL2185 | IC50 | 6.84 | 6.84 | 145.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 6.04 | 6.04 | 922.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase B | IC50 | = | 145.0 | nM | 6.84 | Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP | 22695126 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 922.0 | nM | 6.04 | Inhibition of KDR by HTRF analysis in presence of 1 mM ATP | 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 |
Data from ChEMBL 36 via Core Engine