Compound Detail
CHEMBL3891135
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Cc1cc(C(=O)Nc2cccc(C(=O)c3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)c2)n[nH]1
Basic Information
| ChEMBL ID | CHEMBL3891135 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JGIPVDJTDAYGGP-PKNBQFBNSA-N |
2
Targets
2
Activities
2
Assay Types
6
PK Parameters
0
Publications
0
Known Names
Molecular Properties
448.5
MW (Da)
4.64
ALogP
5
HBA
3
HBD
116.4
PSA (Ų)
0.33
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.05
Ki 1 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 CHEMBL279 | Ki | 10.0 | 10.0 | 0.1 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 508.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1925.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 1877.41 | nM | Mus musculus |
| Cmax | 3529.62 | nM | Mus musculus |
| T1/2 | 0.7 | hr | Mus musculus |
| T1/2 | 0.3 | 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 | = | 0.1 | nM | 10.0 | 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... | - |
Data from ChEMBL 36 via Core Engine