Compound Detail
CHEMBL2071200
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Cn1cc(Nc2ncc(C(F)(F)F)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1
Basic Information
| ChEMBL ID | CHEMBL2071200 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZRQVUHCWSMAPRC-FIDNZITISA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
393.4
MW (Da)
2.06
ALogP
7
HBA
3
HBD
110.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 7.92 | 7.69 | 12.0 | 2 |
| Aurora kinase B CHEMBL2185 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 | IC50 | = | 12.0 | nM | 7.92 | Inhibition of KDR by HTRF analysis in presence of 1 mM ATP | 22695126 |
| Aurora kinase B | IC50 | = | 28.0 | nM | 7.55 | Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP | 22695126 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 35.0 | nM | 7.46 | 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 |
Data from ChEMBL 36 via Core Engine