Compound Detail
CHEMBL5284331
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COCCC(CO)(CCOC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H]5O[C@@H]5C[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL5284331 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFCADDNODBZLEV-RFZBSLDMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
462.7
MW (Da)
4.64
ALogP
5
HBA
1
HBD
68.3
PSA (Ų)
0.51
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; anion channel CHEMBL1907607 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; anion channel | IC50 | = | 5000.0 | nM | 5.3 | Displacement of [35S]-TBPS GABAA receptor in Wistar rat brain membrane incubated... | 29223589 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29223589 | 10.1016/j.bmcl.2017.11.043 | GABA-A receptor; anion channel | 1 |
Data from ChEMBL 36 via Core Engine