Compound Detail
CHEMBL205710
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Basic Information
| ChEMBL ID | CHEMBL205710 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXSAWRBPCYILHG-CYBMUJFWSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
400.4
MW (Da)
3.14
ALogP
7
HBA
2
HBD
93.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 7.38 | 7.38 | 42.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 51252.48 | ng.hr.mL-1 | Mus musculus |
| Cmax | 41000.0 | 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 | = | 42.0 | nM | 7.38 | Inhibitory activity against VEGFR2 | 16570908 |
| Cytochrome P450 3A4 | IC50 | = | 1000.0 | nM | 6.0 | Inhibitory activity against CYP3A4 | 16570908 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 18000.0 | nM | 4.75 | Inhibitory activity against hERG by patch-clamp assay | 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 | Cytochrome P450 3A4 | 1 |
| 16570908 | 10.1021/jm051106d | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine