Compound Detail
CHEMBL1098059
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Basic Information
| ChEMBL ID | CHEMBL1098059 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XCLOVJZYWDYYRT-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
349.4
MW (Da)
2.90
ALogP
7
HBA
1
HBD
81.9
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin A CHEMBL2094128 | IC50 | 6.6 | 6.6 | 251.0 | 1 |
| CDK2/Cyclin A2 CHEMBL3038469 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 5.55 | 5.55 | 2790.0 | 1 |
| CDK4/Cyclin D3 CHEMBL3038472 | IC50 | 5.49 | 5.49 | 3240.0 | 1 |
| CDK6/cyclin D3 CHEMBL2111448 | IC50 | 5.13 | 5.13 | 7360.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin A | IC50 | = | 251.0 | nM | 6.6 | Inhibition of CDK2/Cyclin A assessed as [33P]gamma-ATP incorporation into substr... | 20397705 |
| CDK2/Cyclin A2 | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of CDK2/Cyclin A2 (unknown origin) using FAM-labeled peptide as subst... | 30165341 |
| A2780 | IC50 | = | 2790.0 | nM | 5.55 | Antiproliferative activity against human A2780 cells assessed as intracellular A... | 20397705 |
| CDK4/Cyclin D3 | IC50 | = | 3240.0 | nM | 5.49 | Inhibition of CDK4/Cyclin D3 (unknown origin) using FAM-labeled peptide as subst... | 30165341 |
| CDK6/cyclin D3 | IC50 | = | 7360.0 | nM | 5.13 | Inhibition of CDK6/Cyclin D3 (unknown origin) using FAM-labeled peptide as subst... | 30165341 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20397705 | 10.1021/jm901713n | Cyclin-dependent kinase 2/cyclin A | 1 |
| 20397705 | 10.1021/jm901713n | A2780 | 1 |
| 20397705 | 10.1021/jm901713n | Serine/threonine-protein kinase PLK1 | 1 |
| 20397705 | 10.1021/jm901713n | Aurora kinase A | 1 |
| 30165341 | 10.1016/j.ejmech.2018.08.043 | CDK2/Cyclin A2 | 1 |
| 30165341 | 10.1016/j.ejmech.2018.08.043 | CDK4/Cyclin D3 | 1 |
| 30165341 | 10.1016/j.ejmech.2018.08.043 | CDK6/cyclin D3 | 1 |
| 30165341 | 10.1016/j.ejmech.2018.08.043 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine