Compound Detail
CHEMBL3954085
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O=C(Nc1cccc(C(=O)c2ccc3c(-c4nc5ccccc5[nH]4)n[nH]c3c2)c1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL3954085 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NVKBKGVLALLDKS-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
6
PK Parameters
0
Publications
0
Known Names
Molecular Properties
457.5
MW (Da)
5.59
ALogP
4
HBA
3
HBD
103.5
PSA (Ų)
0.29
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.68
Ki 1 meas. best 9.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 CHEMBL279 | Ki | 9.46 | 9.46 | 0.3 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.68 | 8.3 | 2.1 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4747.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 3207.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 5659.14 | nM | Mus musculus |
| Cmax | 2083.11 | nM | Mus musculus |
| T1/2 | 3.0 | hr | Mus musculus |
| T1/2 | 3.0 | 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 | = | 0.35 | nM | 9.46 | Inhibition of unphosphorylated human 50 residues truncated cytoplasmic domain of... | - |
| NON-PROTEIN TARGET | IC50 | = | 2.1 | nM | 8.68 | Antiproliferative activity against VEGF-stimulated HUVEC cells assessed as reduc... | - |
| NON-PROTEIN TARGET | IC50 | = | 2.1 | nM | 8.68 | Antiproliferative activity against VEGF-stimulated human MV522 cells assessed as... | - |
| NON-PROTEIN TARGET | IC50 | = | 29.0 | nM | 7.54 | Antiproliferative activity against VEGF-stimulated HUVEC cells assessed as reduc... | - |
Data from ChEMBL 36 via Core Engine