Compound Detail
CHEMBL473761
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COc1cc2nc(Nc3cc(C)[nH]n3)nc(Nc3ccc(-c4nc5ccccc5s4)cc3)c2cc1OC
Basic Information
| ChEMBL ID | CHEMBL473761 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SAMQZLCXVPNZIG-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
509.6
MW (Da)
6.44
ALogP
9
HBA
3
HBD
109.9
PSA (Ų)
0.23
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Insulin-like growth factor 1 receptor CHEMBL1957 | IC50 | 5.78 | 5.78 | 1650.0 | 1 |
| Insulin receptor CHEMBL1981 | IC50 | 5.67 | 5.67 | 2150.0 | 1 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Ephrin type-B receptor 4 CHEMBL5147 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
| Aurora kinase A CHEMBL4722 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Insulin-like growth factor 1 receptor | IC50 | = | 1650.0 | nM | 5.78 | Inhibition of IGF1R by virtual HTS assay | 19211246 |
| Insulin receptor | IC50 | = | 2150.0 | nM | 5.67 | Inhibition of insulin receptor by virtual HTS assay | 19211246 |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of Src by virtual HTS assay | 19211246 |
| Ephrin type-B receptor 4 | IC50 | = | 3300.0 | nM | 5.48 | Inhibition of EphB4 by virtual HTS assay | 19211246 |
| Aurora kinase A | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of Aurora A by virtual HTS assay | 19211246 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19211246 | 10.1016/j.bmcl.2009.01.054 | Aurora kinase B | 1 |
| 19211246 | 10.1016/j.bmcl.2009.01.054 | Epidermal growth factor receptor | 1 |
| 19211246 | 10.1016/j.bmcl.2009.01.054 | Angiopoietin-1 receptor | 1 |
| 19211246 | 10.1016/j.bmcl.2009.01.054 | Vascular endothelial growth factor receptor 2 | 1 |
| 19211246 | 10.1016/j.bmcl.2009.01.054 | Aurora kinase A | 1 |
| 19211246 | 10.1016/j.bmcl.2009.01.054 | Ephrin type-B receptor 4 | 1 |
| 19211246 | 10.1016/j.bmcl.2009.01.054 | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 19211246 | 10.1016/j.bmcl.2009.01.054 | Insulin receptor | 1 |
| 19211246 | 10.1016/j.bmcl.2009.01.054 | Insulin-like growth factor 1 receptor | 1 |
Data from ChEMBL 36 via Core Engine