Compound Detail
CHEMBL442957
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Basic Information
| ChEMBL ID | CHEMBL442957 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GDZTURHUKDAJGD-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
298.4
MW (Da)
3.67
ALogP
6
HBA
2
HBD
70.9
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.7
Ki 2 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 CHEMBL301 | Ki | 6.85 | 6.85 | 140.0 | 1 |
| Cyclin-dependent kinase 4 CHEMBL331 | Ki | 6.5 | 6.5 | 320.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Serine/threonine-protein kinase PLK1 CHEMBL3024 | IC50 | 5.3 | 5.3 | 5000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 | Ki | = | 140.0 | nM | 6.85 | Inhibitory activity against human CDK2 (Cyclin dependent kinase 2) | 15027857 |
| Cyclin-dependent kinase 4 | Ki | = | 320.0 | nM | 6.5 | Inhibitory activity against human CDK4 (Cyclin dependent kinase 4) | 15027857 |
| Homo sapiens | IC50 | = | 2000.0 | nM | 5.7 | Anti-proliferative activity against human tumor cell lines A549, HT-29 and SaOS-... | 15027857 |
| Serine/threonine-protein kinase PLK1 | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of PLK1 | 18762425 |
| Serine/threonine-protein kinase PLK1 | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of Plk1 | 17028581 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15027857 | 10.1021/jm0309957 | Cyclin-dependent kinase 2 | 1 |
| 15027857 | 10.1021/jm0309957 | Cyclin-dependent kinase 4 | 1 |
| 15027857 | 10.1021/jm0309957 | Homo sapiens | 1 |
| 18762425 | 10.1016/j.bmcl.2008.08.033 | Serine/threonine-protein kinase PLK1 | 1 |
| 17028581 | 10.1038/nchembio825 | Serine/threonine-protein kinase PLK1 | 1 |
Data from ChEMBL 36 via Core Engine