Compound Detail
CHEMBL406388
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Basic Information
| ChEMBL ID | CHEMBL406388 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BVGNPHZIUYGPRQ-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
8
PK Parameters
7
Publications
0
Known Names
Molecular Properties
451.5
MW (Da)
5.84
ALogP
6
HBA
1
HBD
82.6
PSA (Ų)
0.35
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 9.1 | 9.1 | 0.8 | 2 |
| HUVEC CHEMBL613979 | IC50 | 8.7 | 7.33 | 2.0 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 7100.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 90.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 90.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 15.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 12647.29 | nM | Rattus norvegicus |
| F | 100.0 | % | Rattus norvegicus |
| MRT | 1.4 | hr | Rattus norvegicus |
| T1/2 | 1.1 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 | IC50 | = | 0.8 | nM | 9.1 | Inhibition of KDR by HTRF assay | 18324761 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 0.7943 | nM | 9.1 | Inhibition of human VEGFR2 after 60 mins | 19081278 |
| HUVEC | IC50 | = | 2.0 | nM | 8.7 | Inhibition of VEGF-induced proliferation of HUVEC cells | 18324761 |
| HUVEC | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of bFGF-induced proliferation of HUVEC cells | 18324761 |
| Cytochrome P450 3A4 | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of CYP3A4 | 18324761 |
| Cytochrome P450 2D6 | IC50 | = | 17000.0 | nM | 4.77 | Inhibition of CYP2D6 | 18324761 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18324761 | 10.1021/jm701097z | Rattus norvegicus | 7 |
| 18324761 | 10.1021/jm701097z | HUVEC | 2 |
| 18324761 | 10.1021/jm701097z | Liver microsomes | 2 |
| 18324761 | 10.1021/jm701097z | Vascular endothelial growth factor receptor 2 | 1 |
| 18324761 | 10.1021/jm701097z | Cytochrome P450 2D6 | 1 |
| 18324761 | 10.1021/jm701097z | Cytochrome P450 3A4 | 1 |
| 19081278 | 10.1016/j.jmgm.2008.10.006 | Vascular endothelial growth factor receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine