Compound Detail
CHEMBL217443
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Basic Information
| ChEMBL ID | CHEMBL217443 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WRHRVUMPLKRBNL-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
399.4
MW (Da)
2.33
ALogP
8
HBA
2
HBD
119.7
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.96
IC50 1 meas. best 5.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | Ki | 6.96 | 6.96 | 110.0 | 1 |
| Cyclin-dependent kinase 1 CHEMBL308 | Ki | 6.61 | 6.61 | 246.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | Ki | 6.22 | 6.22 | 597.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D1 | Ki | = | 110.0 | nM | 6.96 | Inhibition of CDK4/Cyclin D1 | 17064073 |
| Cyclin-dependent kinase 1 | Ki | = | 246.0 | nM | 6.61 | Inhibition of CDK1/Cyclin B | 17064073 |
| Cyclin-dependent kinase 2 | Ki | = | 597.0 | nM | 6.22 | Inhibition of CDK2/Cyclin E | 17064073 |
| HCT-116 | IC50 | = | 4200.0 | nM | 5.38 | Inhibition of HCT116 cell growth | 17064073 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17064073 | 10.1021/jm0606138 | Cyclin-dependent kinase 4/cyclin D1 | 1 |
| 17064073 | 10.1021/jm0606138 | Cyclin-dependent kinase 1 | 1 |
| 17064073 | 10.1021/jm0606138 | Cyclin-dependent kinase 2 | 1 |
| 17064073 | 10.1021/jm0606138 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine