Compound Detail
CHEMBL77002
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Basic Information
| ChEMBL ID | CHEMBL77002 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KVKNGELEWHXDPA-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
255.3
MW (Da)
2.59
ALogP
4
HBA
1
HBD
60.0
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 CHEMBL2095188 | IC50 | 4.22 | 4.22 | 60256.0 | 1 |
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 4.22 | 4.22 | 60000.0 | 2 |
| Cyclin-dependent kinase 1/cyclin B CHEMBL2094127 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta | IC50 | = | 60000.0 | nM | 4.22 | Inhibition of glycogen synthase kinase-3 beta, purified from porcine brain or ex... | 12519061 |
| Glycogen synthase kinase-3 | IC50 | = | 60255.96 | nM | 4.22 | Inhibitory concentration against Glycogen synthase kinase-3 | 15603961 |
| Glycogen synthase kinase-3 beta | IC50 | = | 60000.0 | nM | 4.22 | Inhibition of human GSK3-beta | 18929433 |
| Cyclin-dependent kinase 1/cyclin B | IC50 | = | 100000.0 | nM | 4.0 | Inhibitory activity against cyclin-dependent kinase 1-cyclin B in starfish | 12519061 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12519061 | 10.1021/jm020319p | Cyclin-dependent kinase 1/cyclin B | 1 |
| 12519061 | 10.1021/jm020319p | Cyclin-dependent kinase 5/CDK5 activator 1 | 1 |
| 12519061 | 10.1021/jm020319p | Glycogen synthase kinase-3 beta | 1 |
| 15603961 | 10.1016/j.bmcl.2004.10.060 | Glycogen synthase kinase-3 | 1 |
| 18929433 | 10.1016/j.ejmech.2008.08.012 | Glycogen synthase kinase-3 beta | 1 |
Data from ChEMBL 36 via Core Engine