Compound Detail
CHEMBL179725
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CC(C)C(=O)N1CCn2cc(C3=C(C4=CN=[N+]5C=CC=CC45)C(=O)NC3=O)c3cccc(c32)C1
Basic Information
| ChEMBL ID | CHEMBL179725 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PSPRVPOUXLRHOH-UHFFFAOYSA-O |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
454.5
MW (Da)
2.86
ALogP
5
HBA
1
HBD
86.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 CHEMBL2095188 | IC50 | 8.46 | 8.46 | 3.5 | 1 |
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen synthase kinase-3 | IC50 | = | 3.5 | nM | 8.46 | Inhibitory concentration against the Glycogen synthase kinase-3 | 15686883 |
| Glycogen synthase kinase-3 beta | IC50 | = | 13.0 | nM | 7.89 | Inhibitory concentration to inhibit Ser396 phosphorylation of tau, a natural sub... | 15686883 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15686883 | 10.1016/j.bmcl.2004.12.063 | Unchecked | 3 |
| 15686883 | 10.1016/j.bmcl.2004.12.063 | Glycogen synthase kinase-3 | 1 |
| 15686883 | 10.1016/j.bmcl.2004.12.063 | Glycogen synthase kinase-3 beta | 1 |
Data from ChEMBL 36 via Core Engine