Compound Detail
CHEMBL219158
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CNc1nccc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)ccc2C)n1
Basic Information
| ChEMBL ID | CHEMBL219158 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HHKWHHAJTWLRKG-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
564.6
MW (Da)
5.79
ALogP
8
HBA
2
HBD
101.5
PSA (Ų)
0.29
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiopoietin-1 receptor CHEMBL4128 | IC50 | 8.0 | 7.5 | 10.0 | 3 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 6.51 | 6.51 | 310.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiopoietin-1 receptor | IC50 | = | 10.0 | nM | 8.0 | Inhibition of Tie2 by HTRF assay | 17253678 |
| Angiopoietin-1 receptor | IC50 | = | 10.0 | nM | 8.0 | Inhibition of Tie2 | 19062275 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 310.0 | nM | 6.51 | Inhibition of KDR by HTRF assay | 17253678 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 310.0 | nM | 6.51 | Inhibition of KDR | 19062275 |
| Angiopoietin-1 receptor | IC50 | = | 317.0 | nM | 6.5 | Inhibition of angiopoietin-1-stimulated Tie2 phosphorylation in EA.hy926 cells | 17253678 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17253678 | 10.1021/jm061107l | Angiopoietin-1 receptor | 2 |
| 17253678 | 10.1021/jm061107l | Vascular endothelial growth factor receptor 2 | 1 |
| 19062275 | 10.1016/j.bmcl.2008.11.056 | Angiopoietin-1 receptor | 1 |
| 19062275 | 10.1016/j.bmcl.2008.11.056 | Vascular endothelial growth factor receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine