Compound Detail
CHEMBL220532
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CN[C@H]1CCCN(c2ccc(C(F)(F)F)cc2NC(=O)c2cc(C#Cc3cnc(N)nc3)ccc2F)C1
Basic Information
| ChEMBL ID | CHEMBL220532 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YNUAYENQUDYECY-IBGZPJMESA-N |
3
Targets
4
Activities
1
Assay Types
6
PK Parameters
6
Publications
0
Known Names
Molecular Properties
512.5
MW (Da)
4.06
ALogP
6
HBA
3
HBD
96.2
PSA (Ų)
0.36
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiopoietin-1 receptor CHEMBL4128 | IC50 | 7.85 | 7.715 | 14.0 | 2 |
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 6.21 | 6.21 | 620.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 6.0 | 6.0 | 1010.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 18600.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 50.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 50.0 | mL.min-1.g-1 | Mus musculus |
| CL | 2.5 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 54.0 | % | Rattus norvegicus |
| T1/2 | 10.6 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiopoietin-1 receptor | IC50 | = | 14.0 | nM | 7.85 | Inhibition of TIE2 by HTRF assay | 17253679 |
| Angiopoietin-1 receptor | IC50 | = | 26.0 | nM | 7.58 | Inhibition of Ang1-stimulated TIE2 phosphorylation in EA.hy 926 endothelial cell... | 17253679 |
| Tyrosine-protein kinase Lck | IC50 | = | 620.0 | nM | 6.21 | Inhibition of LCK | 17253679 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 1010.0 | nM | 6.0 | Inhibition of KDR | 17253679 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17253679 | 10.1021/jm061112p | Rattus norvegicus | 5 |
| 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 |
| 17253679 | 10.1021/jm061112p | Liver microsomes | 1 |
| 17253679 | 10.1021/jm061112p | ADMET | 1 |
Data from ChEMBL 36 via Core Engine