Compound Detail
CHEMBL399696
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CC(=O)Nc1nc(C)c(S(=O)(=O)Oc2cccc3c2[nH]c2c(C4=C[C@@]5(O)CC/C=C\CCCCN6CCC4[C@]4(C[C@@H]7CCC(=O)CCCN7[C@H]45)C6)nccc23)s1
Basic Information
| ChEMBL ID | CHEMBL399696 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IMHUMQBLODOEBB-PFZFYGFTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
799.0
MW (Da)
6.75
ALogP
11
HBA
3
HBD
157.8
PSA (Ų)
0.15
QED
3
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 5.07 | 5.07 | 8500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta | IC50 | = | 8500.0 | nM | 5.07 | Inhibition of human recombinant GSKbeta | 17708655 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17708655 | 10.1021/np060092r | Glycogen synthase kinase-3 beta | 2 |
Data from ChEMBL 36 via Core Engine