Compound Detail
CHEMBL490044
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COc1ccc(COc2ccc3c(C4=C(c5cn(C)c6ccc(Br)cc56)C(=O)NC4=O)coc3c2)cc1
Basic Information
| ChEMBL ID | CHEMBL490044 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WZPUCUQMGABSNO-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
557.4
MW (Da)
5.84
ALogP
6
HBA
1
HBD
82.7
PSA (Ų)
0.27
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 6.47 | 6.47 | 335.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta | IC50 | = | 335.0 | nM | 6.47 | Inhibition of human GSK3-beta by scintillation counting | 19338355 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19338355 | 10.1021/jm801317h | Glycogen synthase kinase-3 beta | 1 |
Data from ChEMBL 36 via Core Engine