Compound Detail
CHEMBL46181
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Basic Information
| ChEMBL ID | CHEMBL46181 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GDKFMMHDPYDGQS-JCMHNJIXSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
449.6
MW (Da)
3.28
ALogP
7
HBA
2
HBD
76.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 1 CHEMBL308 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Glycogen synthase kinase-3 CHEMBL2095188 | IC50 | 5.76 | 5.76 | 1750.0 | 1 |
| Cyclin-dependent kinase 4 CHEMBL331 | IC50 | 5.72 | 5.72 | 1920.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 5.53 | 5.53 | 2980.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.61 | 4.61 | 24800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 1 | IC50 | = | 800.0 | nM | 6.1 | Inhibition of cyclin B activated Cyclin-dependent kinase 1 (CDK1) | 11960485 |
| Glycogen synthase kinase-3 | IC50 | = | 1750.0 | nM | 5.76 | inhibition of Glycogen synthase kinase-3 | 11960485 |
| Cyclin-dependent kinase 4 | IC50 | = | 1920.0 | nM | 5.72 | Inhibition of cyclin D1 activated Cyclin-dependent kinase 4 (CDK4) | 11960485 |
| Cyclin-dependent kinase 2 | IC50 | = | 2980.0 | nM | 5.53 | Inhibition of cyclin A activated Cyclin-dependent kinase 2 (CDK2) | 11960485 |
| HCT-116 | IC50 | = | 24800.0 | nM | 4.61 | Inhibition of HCT116 (transformed colon) cell proliferation | 11960485 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
Data from ChEMBL 36 via Core Engine