Compound Detail
CHEMBL3894732
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O=C(c1cccc(NC(=O)c2cccc3[nH]ccc23)c1)c1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
Basic Information
| ChEMBL ID | CHEMBL3894732 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WUJNINTYNJYLEK-ACCUITESSA-N |
2
Targets
3
Activities
2
Assay Types
6
PK Parameters
0
Publications
0
Known Names
Molecular Properties
483.5
MW (Da)
6.09
ALogP
4
HBA
3
HBD
103.5
PSA (Ų)
0.25
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.05
Ki 1 meas. best 10.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 CHEMBL279 | Ki | 10.03 | 10.03 | 0.1 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 9.05 | 8.62 | 0.9 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 7072.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 10324.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 6109.24 | nM | Mus musculus |
| Cmax | 5763.86 | nM | Mus musculus |
| T1/2 | 1.5 | hr | Mus musculus |
| T1/2 | 2.8 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 | Ki | = | 0.093 | nM | 10.03 | Inhibition of unphosphorylated human 50 residues truncated cytoplasmic domain of... | - |
| NON-PROTEIN TARGET | IC50 | = | 0.9 | nM | 9.05 | Antiproliferative activity against VEGF-stimulated HUVEC cells assessed as reduc... | - |
| NON-PROTEIN TARGET | IC50 | = | 6.4 | nM | 8.19 | Antiproliferative activity against VEGF-stimulated HUVEC cells assessed as reduc... | - |
Data from ChEMBL 36 via Core Engine