Compound Detail
CHEMBL400717
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O=C1CCCN2[C@@H](CC1)C[C@]13CN4CCCC/C=C\CC[C@](O)(C=C(c5nccc6c5[nH]c5c(OS(=O)(=O)c7ccc(Cl)cc7)cccc56)C1CC4)[C@H]23
Basic Information
| ChEMBL ID | CHEMBL400717 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MSUMHGMGRZWLMN-WXPZYUJUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
755.4
MW (Da)
7.68
ALogP
8
HBA
2
HBD
115.8
PSA (Ų)
0.16
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 5.14 | 5.14 | 7200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta | IC50 | = | 7200.0 | nM | 5.14 | 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