Compound Detail
CHEMBL3138013
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COc1ccc(C#C[C@@]2(O)CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C(C)=O)CC[C@@H]43)C2)cc1
Basic Information
| ChEMBL ID | CHEMBL3138013 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KXKGKDUFOJOLBW-FZOBAMGMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
448.6
MW (Da)
6.03
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.56
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; anion channel CHEMBL1907607 | IC50 | 7.38 | 7.38 | 42.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; anion channel | IC50 | = | 42.0 | nM | 7.38 | In vitro inhibition of [35S]TBPS binding to gamma-aminobutyric-acid A receptor i... | 9016330 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9016330 | 10.1021/jm9605344 | GABA-A receptor; anion channel | 1 |
| 9016330 | 10.1021/jm9605344 | Rattus norvegicus | 1 |
| 9016330 | 10.1021/jm9605344 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine