Compound Detail
CHEMBL3137961
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C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@@H]3CCC4CCC(=O)C[C@@]43CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL3137961 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYXJJUWFVNMXOC-KSOLDACZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
330.5
MW (Da)
4.74
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.70
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; anion channel CHEMBL1907607 | IC50 | 6.48 | 6.48 | 334.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; anion channel | IC50 | = | 334.0 | nM | 6.48 | Non-competitive displacement of [35S]TBPS from picrotoxin binding site found in ... | 14640542 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14640542 | 10.1021/jm030302m | Unchecked | 5 |
| 14640542 | 10.1021/jm030302m | GABA-A receptor; alpha-1/beta-2/gamma-2 | 4 |
| 14640542 | 10.1021/jm030302m | GABA-A receptor; anion channel | 1 |
Data from ChEMBL 36 via Core Engine