Compound Detail
CHEMBL2022857
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Nc1ncc(-c2cnn(CCCN3CC[C@@H](O)C3)c2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
Basic Information
| ChEMBL ID | CHEMBL2022857 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OASNOJDJXITQNB-XMMPIXPASA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
571.7
MW (Da)
5.65
ALogP
8
HBA
4
HBD
121.3
PSA (Ų)
0.19
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase B CHEMBL2185 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of KDR using 1 mM ATP by HTRF assay | 22465635 |
| Aurora kinase B | IC50 | = | 2.0 | nM | 8.7 | 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 | 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 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine