Compound Detail
CHEMBL409442
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Basic Information
| ChEMBL ID | CHEMBL409442 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RFENYOLLCXWBKT-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
7
PK Parameters
4
Publications
0
Known Names
Molecular Properties
403.4
MW (Da)
3.87
ALogP
9
HBA
3
HBD
121.8
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.19 | 5.19 | 6400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 18558.7 | ng.hr.mL-1 | Mus musculus |
| AUC | 109738.4 | ng.hr.mL-1 | Mus musculus |
| CL | 4.5 | mL.min-1.kg-1 | Mus musculus |
| F | 99.0 | % | Mus musculus |
| MRT | 4.3 | hr | Mus musculus |
| T1/2 | 2.8 | hr | Mus musculus |
| T1/2 | 2.8 | 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 | IC50 | = | 25.0 | nM | 7.6 | Inhibition of human VEGFR2 | 18395443 |
| Cytochrome P450 3A4 | IC50 | = | 6400.0 | nM | 5.19 | Inhibition of CYP3A4 | 18395443 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18395443 | 10.1016/j.bmcl.2008.03.057 | Mus musculus | 8 |
| 18395443 | 10.1016/j.bmcl.2008.03.057 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 18395443 | 10.1016/j.bmcl.2008.03.057 | Vascular endothelial growth factor receptor 2 | 1 |
| 18395443 | 10.1016/j.bmcl.2008.03.057 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine