Compound Detail
CHEMBL186101
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Basic Information
| ChEMBL ID | CHEMBL186101 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WKITVSVNTNNVLF-UHFFFAOYSA-N |
5
Targets
7
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
316.4
MW (Da)
3.55
ALogP
6
HBA
1
HBD
68.0
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.0
EC50 2 meas. best 6.1
Ki 2 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 8.5 | 8.5 | 3.2 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 6.1 | 6.1 | 794.3 | 1 |
| Cyclin-dependent kinase 4 CHEMBL331 | IC50 | 5.8 | 5.8 | 1584.9 | 1 |
| Cyclin-dependent kinase 4 CHEMBL331 | Ki | 5.8 | 5.8 | 1580.0 | 1 |
| Glycogen synthase kinase-3 beta CHEMBL3669 | EC50 | 5.75 | 5.75 | 1800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta | IC50 | = | 1.0 | nM | 9.0 | Inhibition of human GSK3beta using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-A... | 31846577 |
| Cyclin-dependent kinase 2 | Ki | = | 3.0 | nM | 8.52 | Binding affinity for human cyclin-dependent kinase 2 | 15341487 |
| Cyclin-dependent kinase 2 | IC50 | = | 3.162 | nM | 8.5 | Inhibition of human CDK2 using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-G... | 31846577 |
| Trypanosoma brucei brucei | EC50 | = | 794.33 | nM | 6.1 | Antitrypanosomal activity against Trypanosoma brucei brucei Lister 427 blood str... | 31846577 |
| Cyclin-dependent kinase 4 | IC50 | = | 1584.89 | nM | 5.8 | Inhibition of human CDK4 using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-G... | 31846577 |
| Cyclin-dependent kinase 4 | Ki | = | 1580.0 | nM | 5.8 | Binding affinity for human cyclin-dependent kinase 4 | 15341487 |
| Glycogen synthase kinase-3 beta | EC50 | = | 1800.0 | nM | 5.75 | Effective concentration to increase glycogen deposition in rat skeletal muscle L... | 15341487 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15341487 | 10.1021/jm040063i | Glycogen synthase kinase-3 beta | 3 |
| 15341487 | 10.1021/jm040063i | Cyclin-dependent kinase 2 | 1 |
| 15341487 | 10.1021/jm040063i | Cyclin-dependent kinase 4 | 1 |
| 31846577 | 10.1021/acs.jmedchem.9b01741 | Trypanosoma brucei brucei | 1 |
| 31846577 | 10.1021/acs.jmedchem.9b01741 | Glycogen synthase kinase-3 beta | 1 |
| 31846577 | 10.1021/acs.jmedchem.9b01741 | Cyclin-dependent kinase 2 | 1 |
| 31846577 | 10.1021/acs.jmedchem.9b01741 | Cyclin-dependent kinase 4 | 1 |
Data from ChEMBL 36 via Core Engine