Compound Detail
CHEMBL245949
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CNc1ncnc(-c2cccnc2Oc2cc(NC(=O)c3cccc(C(C)C)c3)cc(C(F)(F)F)c2)n1
Basic Information
| ChEMBL ID | CHEMBL245949 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KHYNXSBMNXFETH-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
508.5
MW (Da)
6.16
ALogP
7
HBA
2
HBD
101.9
PSA (Ų)
0.31
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiopoietin-1 receptor CHEMBL4128 | IC50 | 7.26 | 7.26 | 55.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiopoietin-1 receptor | IC50 | = | 55.0 | nM | 7.26 | Inhibition of Tie2 after 90 mins by HTRF assay | 17350837 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 25000.0 | nM | 4.6 | Inhibition of KDR after 90 mins by HTRF assay | 17350837 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17350837 | 10.1016/j.bmcl.2007.02.067 | Angiopoietin-1 receptor | 1 |
| 17350837 | 10.1016/j.bmcl.2007.02.067 | Vascular endothelial growth factor receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine