Compound Detail
CHEMBL564450
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COc1cc(C2=C(c3cn(CCN4CCN(C)CC4)c4ccccc34)C(=O)NC2=O)c2occc2c1
Basic Information
| ChEMBL ID | CHEMBL564450 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DUCRRFRGHZZYNE-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
484.6
MW (Da)
3.21
ALogP
7
HBA
1
HBD
80.0
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 9.85 | 9.85 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta | IC50 | = | 0.14 | nM | 9.85 | Inhibition of human GSK3-beta | 18929433 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18929433 | 10.1016/j.ejmech.2008.08.012 | Glycogen synthase kinase-3 beta | 1 |
Data from ChEMBL 36 via Core Engine