Compound Detail
CHEMBL186890
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Basic Information
| ChEMBL ID | CHEMBL186890 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BOQORPXVPMXARS-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
357.2
MW (Da)
4.24
ALogP
6
HBA
1
HBD
68.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 CHEMBL301 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Glycogen synthase kinase-3 beta CHEMBL262 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| Cyclin-dependent kinase 4 CHEMBL331 | Ki | 5.7 | 5.7 | 1990.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 | Ki | = | 1.0 | nM | 9.0 | Binding affinity for human cyclin-dependent kinase 2 | 15341487 |
| Glycogen synthase kinase-3 beta | Ki | = | 10.0 | nM | 8.0 | Binding affinity for human glycogen synthase kinase 3 beta | 15341487 |
| Cyclin-dependent kinase 4 | Ki | = | 1990.0 | nM | 5.7 | 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 |
Data from ChEMBL 36 via Core Engine