Compound Detail
CHEMBL188938
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Basic Information
| ChEMBL ID | CHEMBL188938 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RVBOIHXTZQGXRV-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
333.3
MW (Da)
2.84
ALogP
8
HBA
1
HBD
111.1
PSA (Ų)
0.45
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.52
Ki 2 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Cyclin-dependent kinase 4 CHEMBL331 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | Ki | 7.7 | 7.7 | 20.0 | 1 |
| Cyclin-dependent kinase 4 CHEMBL331 | Ki | 7.7 | 7.7 | 20.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of human CDK2 by HTRF assay | 18835709 |
| Glycogen synthase kinase-3 beta | IC50 | = | 5.0 | nM | 8.3 | Inhibition of GSK3-beta by scintillation proximity assay | 18835709 |
| Cyclin-dependent kinase 4 | IC50 | = | 8.0 | nM | 8.1 | Inhibition of CDK4 by radioactive glutathione plate-binding assay | 18835709 |
| Cyclin-dependent kinase 2 | Ki | = | 20.0 | nM | 7.7 | Binding affinity for human cyclin-dependent kinase 2 | 15341487 |
| Cyclin-dependent kinase 4 | Ki | = | 20.0 | nM | 7.7 | Binding affinity for human cyclin-dependent kinase 4 | 15341487 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15341487 | 10.1021/jm040063i | Glycogen synthase kinase-3 beta | 1 |
| 15341487 | 10.1021/jm040063i | Cyclin-dependent kinase 2 | 1 |
| 15341487 | 10.1021/jm040063i | Cyclin-dependent kinase 4 | 1 |
| 18835709 | 10.1016/j.bmcl.2008.09.069 | Cyclin-dependent kinase 4 | 1 |
| 18835709 | 10.1016/j.bmcl.2008.09.069 | Glycogen synthase kinase-3 beta | 1 |
| 18835709 | 10.1016/j.bmcl.2008.09.069 | Cyclin-dependent kinase 2 | 1 |
Data from ChEMBL 36 via Core Engine