Compound Detail
CHEMBL2022856
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C[C@@H](O)Cn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5cccc(F)c5)cc4)csc23)cn1
Basic Information
| ChEMBL ID | CHEMBL2022856 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHORJSJFHVABEA-OAHLLOKOSA-N |
5
Targets
5
Activities
2
Assay Types
5
PK Parameters
8
Publications
0
Known Names
Molecular Properties
502.6
MW (Da)
5.57
ALogP
7
HBA
4
HBD
118.1
PSA (Ų)
0.24
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.1
IC50 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 CHEMBL1862 | Ki | 9.1 | 9.1 | 0.8 | 1 |
| Aurora kinase B CHEMBL2185 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Macrophage colony-stimulating factor 1 receptor CHEMBL1844 | Ki | 8.5 | 8.5 | 3.2 | 1 |
| Mast/stem cell growth factor receptor Kit CHEMBL1936 | Ki | 7.4 | 7.4 | 39.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 14600.0 | ng.hr.mL-1 | Mus musculus |
| CL | 5.0 | mL.min-1.kg-1 | Mus musculus |
| F | 42.0 | % | Mus musculus |
| T1/2 | 2.9 | hr | Mus musculus |
| Vd | 1.2 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 | Ki | = | 0.7943 | nM | 9.1 | Inhibition of ABL1 | 24900482 |
| Aurora kinase B | IC50 | = | 1.0 | nM | 9.0 | Inhibition of Aurora B using 1 mM ATP by HTRF assay | 22465635 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of KDR using 1 mM ATP by HTRF assay | 22465635 |
| Macrophage colony-stimulating factor 1 receptor | Ki | = | 3.162 | nM | 8.5 | Inhibition of CSF1R | 24900482 |
| Mast/stem cell growth factor receptor Kit | Ki | = | 39.81 | nM | 7.4 | Inhibition of KIT | 24900482 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22465635 | 10.1016/j.bmcl.2012.03.035 | Mus musculus | 6 |
| 22465635 | 10.1016/j.bmcl.2012.03.035 | Aurora kinase B | 2 |
| 22465635 | 10.1016/j.bmcl.2012.03.035 | Vascular endothelial growth factor receptor 2 | 1 |
| 22465635 | 10.1016/j.bmcl.2012.03.035 | Cytochrome P450 3A4 | 1 |
| 24900482 | 10.1021/ml300012r | Mast/stem cell growth factor receptor Kit | 1 |
| 24900482 | 10.1021/ml300012r | Tyrosine-protein kinase ABL1 | 1 |
| 24900482 | 10.1021/ml300012r | Macrophage colony-stimulating factor 1 receptor | 1 |
| 24900482 | 10.1021/ml300012r | Platelet-derived growth factor receptor alpha | 1 |
Data from ChEMBL 36 via Core Engine