Compound Detail
CHEMBL194911
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COc1ccc(-c2oc3ncnc(N)c3c2-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL194911 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FGZIONRFHVNRJB-UHFFFAOYSA-N |
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
537.5
MW (Da)
6.95
ALogP
6
HBA
3
HBD
115.3
PSA (Ų)
0.21
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiopoietin-1 receptor CHEMBL4128 | IC50 | 8.7 | 8.5333 | 2.0 | 3 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 8.52 | 8.52 | 3.0 | 2 |
| Vascular endothelial growth factor receptor 1 CHEMBL1868 | IC50 | 7.81 | 7.81 | 15.5 | 1 |
| HUVEC CHEMBL613979 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
| HFF CHEMBL614071 | IC50 | 6.1 | 6.1 | 790.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiopoietin-1 receptor | IC50 | = | 2.0 | nM | 8.7 | Inhibitory concentration against human tyrosine protein kinase receptor TIE-2 | 15837294 |
| Angiopoietin-1 receptor | IC50 | = | 1.995 | nM | 8.7 | Inhibition of Tie2 | 17293140 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 3.0 | nM | 8.52 | Inhibitory concentration against human vascular endothelial growth factor recept... | 15837294 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 3.02 | nM | 8.52 | Inhibition of KDR | 17293140 |
| Angiopoietin-1 receptor | IC50 | = | 6.3 | nM | 8.2 | Concentration required to inhibit autophosphorylation of tyrosine protein kinase... | 15837294 |
| Vascular endothelial growth factor receptor 1 | IC50 | = | 15.49 | nM | 7.81 | Inhibition of human VEGFR2 by HTRF method | 17276055 |
| HUVEC | IC50 | = | 45.0 | nM | 7.35 | Concentration required for growth inhibition of human umbilical vein endothelial... | 15837294 |
| HFF | IC50 | = | 790.0 | nM | 6.1 | Cytotoxic concentration against HFF cells was determined | 15837294 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15837294 | 10.1016/j.bmcl.2005.03.034 | Angiopoietin-1 receptor | 2 |
| 15837294 | 10.1016/j.bmcl.2005.03.034 | Vascular endothelial growth factor receptor 2 | 1 |
| 15837294 | 10.1016/j.bmcl.2005.03.034 | HUVEC | 1 |
| 15837294 | 10.1016/j.bmcl.2005.03.034 | HFF | 1 |
| 17276055 | 10.1016/j.bmcl.2006.12.077 | Angiopoietin-1 receptor | 1 |
| 17276055 | 10.1016/j.bmcl.2006.12.077 | Vascular endothelial growth factor receptor 1 | 1 |
| 17293140 | 10.1016/j.jmgm.2006.12.001 | Vascular endothelial growth factor receptor 2 | 1 |
| 17293140 | 10.1016/j.jmgm.2006.12.001 | Angiopoietin-1 receptor | 1 |
Data from ChEMBL 36 via Core Engine