Compound Detail
CHEMBL218110
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CN(C)[C@@H]1CCCN(c2ccc(C(F)(F)F)cc2NC(=O)c2cc(C#Cc3cnc(N)nc3)ccc2F)C1
Basic Information
| ChEMBL ID | CHEMBL218110 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GMVQPWCWWLPOQT-HXUWFJFHSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
526.5
MW (Da)
4.40
ALogP
6
HBA
2
HBD
87.4
PSA (Ų)
0.39
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiopoietin-1 receptor CHEMBL4128 | IC50 | 7.36 | 7.185 | 44.0 | 2 |
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 6.11 | 6.11 | 780.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 6.09 | 6.09 | 810.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiopoietin-1 receptor | IC50 | = | 44.0 | nM | 7.36 | Inhibition of TIE2 by HTRF assay | 17253679 |
| Angiopoietin-1 receptor | IC50 | = | 98.0 | nM | 7.01 | Inhibition of Ang1-stimulated TIE2 phosphorylation in EA.hy 926 endothelial cell... | 17253679 |
| Tyrosine-protein kinase Lck | IC50 | = | 780.0 | nM | 6.11 | Inhibition of LCK | 17253679 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 810.0 | nM | 6.09 | Inhibition of KDR | 17253679 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17253679 | 10.1021/jm061112p | Angiopoietin-1 receptor | 2 |
| 17253679 | 10.1021/jm061112p | Vascular endothelial growth factor receptor 2 | 1 |
| 17253679 | 10.1021/jm061112p | Tyrosine-protein kinase Lck | 1 |
Data from ChEMBL 36 via Core Engine