Compound Detail
CHEMBL593760
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COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)c(F)c3)c2cc1OCCCN1CCN(C)CC1
Basic Information
| ChEMBL ID | CHEMBL593760 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DIOOREPVPOCQKL-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
558.7
MW (Da)
5.81
ALogP
9
HBA
1
HBD
75.6
PSA (Ų)
0.23
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase A CHEMBL4722 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Aurora kinase B CHEMBL2185 | IC50 | 6.17 | 6.17 | 670.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| Angiopoietin-1 receptor CHEMBL4128 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
| Platelet-derived growth factor receptor beta CHEMBL1913 | IC50 | 5.06 | 5.06 | 8700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase A | IC50 | = | 200.0 | nM | 6.7 | Inhibition of Aurora-A by microplate scintillation counting | 19692247 |
| Aurora kinase B | IC50 | = | 670.0 | nM | 6.17 | Inhibition of Aurora-B by microplate scintillation counting | 19692247 |
| Epidermal growth factor receptor | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of wild type EGF-R by microplate scintillation counting | 19692247 |
| Angiopoietin-1 receptor | IC50 | = | 3100.0 | nM | 5.51 | Inhibition of TIE2 by microplate scintillation counting | 19692247 |
| Platelet-derived growth factor receptor beta | IC50 | = | 8700.0 | nM | 5.06 | Inhibition of PDGFRbeta by microplate scintillation counting | 19692247 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19692247 | 10.1016/j.bmc.2009.07.047 | Aurora kinase A | 1 |
| 19692247 | 10.1016/j.bmc.2009.07.047 | Aurora kinase B | 1 |
| 19692247 | 10.1016/j.bmc.2009.07.047 | Epidermal growth factor receptor | 1 |
| 19692247 | 10.1016/j.bmc.2009.07.047 | Angiopoietin-1 receptor | 1 |
| 19692247 | 10.1016/j.bmc.2009.07.047 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 19692247 | 10.1016/j.bmc.2009.07.047 | Platelet-derived growth factor receptor beta | 1 |
Data from ChEMBL 36 via Core Engine