Compound Detail
CHEMBL559639
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Basic Information
| ChEMBL ID | CHEMBL559639 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DXZFQTAPRSQZBA-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
360.4
MW (Da)
2.61
ALogP
6
HBA
2
HBD
84.7
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin A CHEMBL2094128 | IC50 | 7.09 | 7.09 | 81.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 7.09 | 7.09 | 81.0 | 1 |
| Aurora kinase A CHEMBL4722 | IC50 | 6.67 | 6.67 | 213.0 | 2 |
| A2780 CHEMBL614004 | IC50 | 5.42 | 5.42 | 3820.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 | IC50 | = | 81.0 | nM | 7.09 | Inhibition of CDK2/Cyclin A | 19603809 |
| Cyclin-dependent kinase 2/cyclin A | IC50 | = | 81.0 | nM | 7.09 | Inhibition of CDK2/Cyclin A assessed as [33P]gamma-ATP incorporation into substr... | 20397705 |
| Aurora kinase A | IC50 | = | 213.0 | nM | 6.67 | Inhibition of Aurora A | 19603809 |
| Aurora kinase A | IC50 | = | 213.0 | nM | 6.67 | Inhibition of Aurora A assessed as [33P]gamma-ATP incorporation into substrate a... | 20397705 |
| A2780 | IC50 | = | 3820.0 | nM | 5.42 | Antiproliferative activity against human A2780 cells after 72 hrs by cell Titer_... | 19603809 |
| A2780 | IC50 | = | 3820.0 | nM | 5.42 | Antiproliferative activity against human A2780 cells assessed as intracellular A... | 20397705 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19603809 | 10.1021/jm9006559 | Cyclin-dependent kinase 2 | 1 |
| 19603809 | 10.1021/jm9006559 | Aurora kinase A | 1 |
| 19603809 | 10.1021/jm9006559 | A2780 | 1 |
| 19603809 | 10.1021/jm9006559 | No relevant target | 1 |
| 20397705 | 10.1021/jm901713n | Cyclin-dependent kinase 2/cyclin A | 1 |
| 20397705 | 10.1021/jm901713n | Aurora kinase A | 1 |
| 20397705 | 10.1021/jm901713n | A2780 | 1 |
| 20397705 | 10.1021/jm901713n | Serine/threonine-protein kinase PLK1 | 1 |
Data from ChEMBL 36 via Core Engine