Compound Detail
CHEMBL3904168
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C=CCn1nc(C)cc1C(=O)Nc1cccc(C(=O)c2ccc3c(/C=C/c4ccccn4)n[nH]c3c2)c1
Basic Information
| ChEMBL ID | CHEMBL3904168 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XUUNXZMEDFJTJM-ACCUITESSA-N |
2
Targets
3
Activities
2
Assay Types
3
PK Parameters
0
Publications
0
Known Names
Molecular Properties
488.6
MW (Da)
5.30
ALogP
6
HBA
2
HBD
105.6
PSA (Ų)
0.23
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.22
IC50 1 meas. best 8.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 CHEMBL279 | Ki | 10.22 | 10.22 | 0.1 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.42 | 8.42 | 3.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 22498.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 8187.49 | nM | Mus musculus |
| T1/2 | 4.0 | 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 | = | 0.06 | nM | 10.22 | Inhibition of unphosphorylated human 50 residues truncated cytoplasmic domain of... | - |
| NON-PROTEIN TARGET | IC50 | = | 3.8 | nM | 8.42 | Antiproliferative activity against VEGF-stimulated HUVEC cells assessed as reduc... | - |
Data from ChEMBL 36 via Core Engine