Compound Detail
CHEMBL1094401
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Basic Information
| ChEMBL ID | CHEMBL1094401 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZYQXOZKYXADECC-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
306.3
MW (Da)
1.81
ALogP
5
HBA
3
HBD
109.6
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin A CHEMBL2094128 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Aurora kinase A CHEMBL4722 | IC50 | 7.04 | 7.04 | 92.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Serine/threonine-protein kinase PLK1 CHEMBL3024 | IC50 | 6.61 | 6.61 | 248.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin A | IC50 | = | 2.0 | nM | 8.7 | Inhibition of CDK2/Cyclin A assessed as [33P]gamma-ATP incorporation into substr... | 20397705 |
| Aurora kinase A | IC50 | = | 92.0 | nM | 7.04 | Inhibition of Aurora A assessed as [33P]gamma-ATP incorporation into substrate a... | 20397705 |
| A2780 | IC50 | = | 100.0 | nM | 7.0 | Antiproliferative activity against human A2780 cells assessed as intracellular A... | 20397705 |
| Serine/threonine-protein kinase PLK1 | IC50 | = | 248.0 | nM | 6.61 | Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamm... | 20397705 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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