Compound Detail
CHEMBL219218
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CNc1ncnc(-c2cc(C)cnc2Oc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)ccc2C)n1
Basic Information
| ChEMBL ID | CHEMBL219218 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IVAVNCBIUFAQJJ-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
577.6
MW (Da)
6.65
ALogP
8
HBA
2
HBD
105.2
PSA (Ų)
0.25
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiopoietin-1 receptor CHEMBL4128 | IC50 | 6.97 | 6.53 | 108.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 101.67 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiopoietin-1 receptor | IC50 | = | 108.0 | nM | 6.97 | Inhibition of Tie2 by HTRF assay | 17253678 |
| Angiopoietin-1 receptor | IC50 | = | 810.0 | nM | 6.09 | 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 |
| 17253678 | 10.1021/jm061107l | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine