Compound Detail
CHEMBL3938361
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Cc1ccc2cc(NC(=O)c3ccccc3Sc3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)ccc2n1
Basic Information
| ChEMBL ID | CHEMBL3938361 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQSIQRVEZZYHGE-LFIBNONCSA-N |
2
Targets
4
Activities
2
Assay Types
6
PK Parameters
0
Publications
0
Known Names
Molecular Properties
513.6
MW (Da)
7.39
ALogP
5
HBA
2
HBD
83.6
PSA (Ų)
0.24
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.1
Ki 1 meas. best 9.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 CHEMBL279 | Ki | 9.18 | 9.18 | 0.7 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 9.1 | 8.2867 | 0.8 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3925.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 11245.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 2912.6 | nM | Mus musculus |
| Cmax | 3874.38 | 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 | = | 0.66 | nM | 9.18 | Inhibition of unphosphorylated human 50 residues truncated cytoplasmic domain of... | - |
| NON-PROTEIN TARGET | IC50 | = | 0.8 | nM | 9.1 | Antiproliferative activity against VEGF-stimulated HUVEC cells assessed as reduc... | - |
| NON-PROTEIN TARGET | IC50 | = | 11.5 | nM | 7.94 | Antiproliferative activity against VEGF-stimulated HUVEC cells assessed as reduc... | - |
| NON-PROTEIN TARGET | IC50 | = | 15.0 | nM | 7.82 | Antiproliferative activity against VEGF-stimulated human MV522 cells assessed as... | - |
Data from ChEMBL 36 via Core Engine