Compound Detail
CHEMBL252672
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Oc1ccc2[nH]c3c(C4=C[C@@]5(O)CC/C=C\CCCCN6CCC4[C@]4(C[C@@H]7/C=C\CCCCN7[C@H]45)C6)nccc3c2c1
Basic Information
| ChEMBL ID | CHEMBL252672 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CANRNZBVKKQKEQ-DIFNJBIASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
564.8
MW (Da)
6.56
ALogP
5
HBA
3
HBD
75.6
PSA (Ų)
0.29
QED
2
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 4.78 | 4.78 | 16600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta | IC50 | = | 16600.0 | nM | 4.78 | Inhibition of human recombinant GSKbeta | 17708655 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17708655 | 10.1021/np060092r | Glycogen synthase kinase-3 beta | 2 |
| 7714542 | 10.1021/np50114a021 | Micrococcus luteus | 1 |
| 7714542 | 10.1021/np50114a021 | L1210 | 1 |
| 7714542 | 10.1021/np50114a021 | KB | 1 |
| 23665143 | 10.1016/j.bmc.2013.04.025 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine