Compound Detail
CHEMBL552500
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Basic Information
| ChEMBL ID | CHEMBL552500 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KJVHTJKPBZOBPJ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
363.4
MW (Da)
4.56
ALogP
6
HBA
2
HBD
75.7
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase A CHEMBL4722 | Ki | 8.05 | 8.05 | 9.0 | 1 |
| Glycogen synthase kinase-3 beta CHEMBL262 | Ki | 6.91 | 6.91 | 124.0 | 1 |
| Aurora kinase B CHEMBL2185 | Ki | 6.24 | 6.24 | 575.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase A | Ki | = | 9.0 | nM | 8.05 | Inhibition of Aurora-A by coupled assay | 19447622 |
| Glycogen synthase kinase-3 beta | Ki | = | 124.0 | nM | 6.91 | Inhibition of GSK3-beta | 19447622 |
| Aurora kinase B | Ki | = | 575.0 | nM | 6.24 | Inhibition of Aurora-B | 19447622 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19447622 | 10.1016/j.bmcl.2009.04.136 | Aurora kinase A | 1 |
| 19447622 | 10.1016/j.bmcl.2009.04.136 | Aurora kinase B | 1 |
| 19447622 | 10.1016/j.bmcl.2009.04.136 | Glycogen synthase kinase-3 beta | 1 |
Data from ChEMBL 36 via Core Engine