Compound Detail
CHEMBL219583
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CNc1nccc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)c2)n1
Basic Information
| ChEMBL ID | CHEMBL219583 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RMOHLQRQXWWOMH-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
566.6
MW (Da)
6.77
ALogP
7
HBA
2
HBD
92.3
PSA (Ų)
0.24
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiopoietin-1 receptor CHEMBL4128 | IC50 | 7.4 | 7.005 | 40.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 5.667 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 0.3 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiopoietin-1 receptor | IC50 | = | 40.0 | nM | 7.4 | Inhibition of Tie2 by HTRF assay | 17253678 |
| Angiopoietin-1 receptor | IC50 | = | 244.0 | nM | 6.61 | 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 | Rattus norvegicus | 2 |
| 17253678 | 10.1021/jm061107l | Vascular endothelial growth factor receptor 2 | 1 |
| 17253678 | 10.1021/jm061107l | Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2) | 1 |
Data from ChEMBL 36 via Core Engine