Compound Detail
CHEMBL45477
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Basic Information
| ChEMBL ID | CHEMBL45477 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZCUPJNMFZQFHTK-YVLHZVERSA-N |
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
396.4
MW (Da)
3.43
ALogP
7
HBA
2
HBD
113.1
PSA (Ų)
0.46
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 1 CHEMBL308 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 6.51 | 6.51 | 310.0 | 3 |
| Cyclin-dependent kinase 4 CHEMBL331 | IC50 | 5.66 | 5.66 | 2210.0 | 1 |
| Glycogen synthase kinase-3 CHEMBL2095188 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
| Protein kinase C alpha type CHEMBL299 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.45 | 4.45 | 35600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 1 | IC50 | = | 60.0 | nM | 7.22 | Inhibition of cyclin B activated Cyclin-dependent kinase 1 (CDK1) | 11960485 |
| Cyclin-dependent kinase 2 | IC50 | = | 310.0 | nM | 6.51 | Evaluated for inhibition of human cyclin dependent kinase 2 (CDK2) | 15115396 |
| Cyclin-dependent kinase 2 | IC50 | = | 310.0 | nM | 6.51 | Inhibition of cyclin A activated Cyclin-dependent kinase 2 (CDK2) | 11960485 |
| Cyclin-dependent kinase 2 | IC50 | = | 310.0 | nM | 6.51 | Inhibition of Cyclin-dependent kinase 2 (CDK2) | 12852762 |
| Cyclin-dependent kinase 4 | IC50 | = | 2210.0 | nM | 5.66 | Inhibition of cyclin D1 activated Cyclin-dependent kinase 4 (CDK4) | 11960485 |
| Glycogen synthase kinase-3 | IC50 | = | 4800.0 | nM | 5.32 | inhibition of Glycogen synthase kinase-3 | 11960485 |
| Protein kinase C alpha type | IC50 | = | 22000.0 | nM | 4.66 | Inhibition of Protein kinase C alpha | 11960485 |
| HCT-116 | IC50 | = | 35600.0 | nM | 4.45 | Inhibition of HCT116 (transformed colon) cell proliferation | 11960485 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15115396 | 10.1021/jm0304358 | Cyclin-dependent kinase 2 | 1 |
| 11960485 | 10.1021/jm0108348 | Cyclin-dependent kinase 1 | 1 |
| 11960485 | 10.1021/jm0108348 | Cyclin-dependent kinase 2 | 1 |
| 11960485 | 10.1021/jm0108348 | Cyclin-dependent kinase 4 | 1 |
| 11960485 | 10.1021/jm0108348 | Glycogen synthase kinase-3 | 1 |
| 11960485 | 10.1021/jm0108348 | Protein kinase C alpha type | 1 |
| 11960485 | 10.1021/jm0108348 | Vascular endothelial growth factor receptor 2 | 1 |
| 11960485 | 10.1021/jm0108348 | Epidermal growth factor receptor | 1 |
| 11960485 | 10.1021/jm0108348 | HCT-116 | 1 |
| 12852762 | 10.1021/jm0205043 | Cyclin-dependent kinase 2 | 1 |
Data from ChEMBL 36 via Core Engine