Compound Detail
CHEMBL3899609
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O=C(c1cccc(NC(=O)C2C[C@H]2c2ccccc2)c1)c1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
Basic Information
| ChEMBL ID | CHEMBL3899609 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IFUCOSCOIWNJQX-BIQOMCPKSA-N |
2
Targets
3
Activities
2
Assay Types
6
PK Parameters
0
Publications
0
Known Names
Molecular Properties
484.6
MW (Da)
6.10
ALogP
4
HBA
2
HBD
87.7
PSA (Ų)
0.27
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.6
Ki 1 meas. best 10.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 CHEMBL279 | Ki | 10.4 | 10.4 | 0.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 9.6 | 9.04 | 0.2 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 212.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1854.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 214.63 | nM | Mus musculus |
| Cmax | 1285.7 | nM | Mus musculus |
| T1/2 | 0.5 | hr | Mus musculus |
| T1/2 | 3.1 | 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 | = | 0.04 | nM | 10.4 | Inhibition of unphosphorylated human 50 residues truncated cytoplasmic domain of... | - |
| NON-PROTEIN TARGET | IC50 | = | 0.25 | nM | 9.6 | Antiproliferative activity against VEGF-stimulated HUVEC cells assessed as reduc... | - |
| NON-PROTEIN TARGET | IC50 | = | 3.3 | nM | 8.48 | Antiproliferative activity against VEGF-stimulated HUVEC cells assessed as reduc... | - |
Data from ChEMBL 36 via Core Engine