Compound Detail
CHEMBL206545
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Basic Information
| ChEMBL ID | CHEMBL206545 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SJTJWXRSXLQPEW-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
447.5
MW (Da)
3.08
ALogP
7
HBA
2
HBD
110.6
PSA (Ų)
0.40
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 7.18 | 7.18 | 66.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 42959.04 | ng.hr.mL-1 | Mus musculus |
| Cmax | 27000.0 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 | IC50 | = | 66.0 | nM | 7.18 | Inhibitory activity against VEGFR2 | 16570908 |
| Cytochrome P450 3A4 | IC50 | = | 1000.0 | nM | 6.0 | Inhibitory activity against CYP3A4 | 16570908 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16570908 | 10.1021/jm051106d | Mus musculus | 2 |
| 16570908 | 10.1021/jm051106d | Vascular endothelial growth factor receptor 2 | 1 |
| 16570908 | 10.1021/jm051106d | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 16570908 | 10.1021/jm051106d | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine