Compound Detail
CHEMBL1614709
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Cc1cc(Nc2ncc(F)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc1N1CCN(C)CC1
Basic Information
| ChEMBL ID | CHEMBL1614709 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KSOVGRCOLZZTPF-QMKUDKLTSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
451.6
MW (Da)
2.51
ALogP
7
HBA
3
HBD
99.4
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 7.72 | 7.37 | 19.0 | 2 |
| Aurora kinase B CHEMBL2185 | IC50 | 7.27 | 7.27 | 54.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 | IC50 | = | 19.0 | nM | 7.72 | Inhibition of human KDR autophosphorylation expressed in mouse NIH/3T3 cells | 22695126 |
| Aurora kinase B | IC50 | = | 54.0 | nM | 7.27 | Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP | 22695126 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 95.0 | nM | 7.02 | 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 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine