Compound Detail
CHEMBL431336
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Basic Information
| ChEMBL ID | CHEMBL431336 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MUSBOHKPZFHPFH-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
299.4
MW (Da)
2.94
ALogP
7
HBA
3
HBD
97.0
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.7
Ki 2 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 CHEMBL301 | Ki | 7.52 | 7.52 | 30.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Cyclin-dependent kinase 4 CHEMBL331 | Ki | 6.5 | 6.5 | 320.0 | 1 |
| Serine/threonine-protein kinase PLK1 CHEMBL3024 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 | Ki | = | 30.0 | nM | 7.52 | Inhibitory activity against human CDK2 (Cyclin dependent kinase 2) | 15027857 |
| Homo sapiens | IC50 | = | 200.0 | nM | 6.7 | Anti-proliferative activity against human tumor cell lines A549, HT-29 and SaOS-... | 15027857 |
| Cyclin-dependent kinase 4 | Ki | = | 320.0 | nM | 6.5 | Inhibitory activity against human CDK4 (Cyclin dependent kinase 4) | 15027857 |
| Serine/threonine-protein kinase PLK1 | IC50 | = | 25000.0 | nM | 4.6 | 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 |
| 17028581 | 10.1038/nchembio825 | Serine/threonine-protein kinase PLK1 | 1 |
Data from ChEMBL 36 via Core Engine