Compound Detail
CHEMBL522891
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Basic Information
| ChEMBL ID | CHEMBL522891 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FPKSFXFWECAIBR-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
303.3
MW (Da)
3.21
ALogP
3
HBA
3
HBD
86.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase A CHEMBL4722 | IC50 | 8.23 | 8.23 | 5.9 | 2 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 7.28 | 7.28 | 52.0 | 1 |
| Cyclin-dependent kinase 1 CHEMBL308 | IC50 | 7.28 | 7.28 | 52.0 | 1 |
| Aurora kinase B CHEMBL2185 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase A | IC50 | = | 5.9 | nM | 8.23 | Inhibition of Aurora A | 19143567 |
| Aurora kinase A | IC50 | = | 5.9 | nM | 8.23 | Inhibition of Aurora A (unknown origin) | 24811300 |
| Cyclin-dependent kinase 2 | IC50 | = | 52.0 | nM | 7.28 | Inhibition of CDK2/Cyclin A | 19143567 |
| Cyclin-dependent kinase 1 | IC50 | = | 52.0 | nM | 7.28 | Inhibition of CDK1 (unknown origin) | 24811300 |
| Aurora kinase B | IC50 | = | 180.0 | nM | 6.75 | Inhibition of Aurora B | 19143567 |
| Cyclin-dependent kinase 1/cyclin B1 | IC50 | = | 230.0 | nM | 6.64 | Inhibition of CDK1/Cyclin B | 19143567 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19143567 | 10.1021/jm800984v | Aurora kinase A | 1 |
| 19143567 | 10.1021/jm800984v | Aurora kinase B | 1 |
| 19143567 | 10.1021/jm800984v | Cyclin-dependent kinase 1/cyclin B1 | 1 |
| 19143567 | 10.1021/jm800984v | Cyclin-dependent kinase 2 | 1 |
| 19143567 | 10.1021/jm800984v | HCT-116 | 1 |
| 24811300 | 10.1016/j.bmc.2014.04.019 | Aurora kinase A | 1 |
| 24811300 | 10.1016/j.bmc.2014.04.019 | Cyclin-dependent kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine