Compound Detail
CHEMBL453057
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Basic Information
| ChEMBL ID | CHEMBL453057 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HZIZEKOMOILAJT-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
7
PK Parameters
7
Publications
0
Known Names
Molecular Properties
437.5
MW (Da)
4.94
ALogP
6
HBA
3
HBD
102.3
PSA (Ų)
0.37
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 9.15 | 8.835 | 0.7 | 2 |
| Vascular endothelial growth factor receptor 1 CHEMBL1868 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Macrophage colony-stimulating factor 1 receptor CHEMBL1844 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Mast/stem cell growth factor receptor Kit CHEMBL1936 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 10600.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 41000.0 | ng.hr.mL-1 | Mus musculus |
| CL | 0.57 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 5700.0 | nM | Mus musculus |
| F | 100.0 | % | Mus musculus |
| T1/2 | 2.2 | hr | Mus musculus |
| Vd | 1.8 | L.kg-1 | 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 | = | 0.7 | nM | 9.15 | Inhibition of human KDR phosphorylation expressed in mouse NIH3T3 cells by ELISA | 18557606 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of KDR by HTRF assay | 18557606 |
| Vascular endothelial growth factor receptor 1 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of Flt1 by HTRF assay | 18557606 |
| Macrophage colony-stimulating factor 1 receptor | IC50 | = | 4.0 | nM | 8.4 | Inhibition of CSF1R by HTRF assay | 18557606 |
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of Flt3 by HTRF assay | 18557606 |
| Mast/stem cell growth factor receptor Kit | IC50 | = | 9.0 | nM | 8.05 | Inhibition of c-Kit by HTRF assay | 18557606 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18557606 | 10.1021/jm701397k | Mus musculus | 8 |
| 18557606 | 10.1021/jm701397k | Vascular endothelial growth factor receptor 2 | 2 |
| 18557606 | 10.1021/jm701397k | Vascular endothelial growth factor receptor 1 | 1 |
| 18557606 | 10.1021/jm701397k | Unchecked | 1 |
| 18557606 | 10.1021/jm701397k | Receptor-type tyrosine-protein kinase FLT3 | 1 |
| 18557606 | 10.1021/jm701397k | Mast/stem cell growth factor receptor Kit | 1 |
| 18557606 | 10.1021/jm701397k | Macrophage colony-stimulating factor 1 receptor | 1 |
Data from ChEMBL 36 via Core Engine