Compound Detail
CHEMBL3137973
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CCCOC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C1
Basic Information
| ChEMBL ID | CHEMBL3137973 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BYWSDIVIHOKRIM-MIMUCIECSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
390.6
MW (Da)
5.39
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.64
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; anion channel CHEMBL1907607 | IC50 | 6.18 | 6.18 | 655.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; anion channel | IC50 | = | 655.0 | nM | 6.18 | Ability to allosterically modulate the binding of [35S]TBPS to gamma-aminobutyri... | 9016329 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9016329 | 10.1021/jm960021x | GABA-A receptor; anion channel | 1 |
| 9016329 | 10.1021/jm960021x | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine