Compound Detail
CHEMBL3138017
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CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5ccccc5O)CC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL3138017 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YBAXKRDKUFOWOO-YYGHPHHLSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
434.6
MW (Da)
5.72
ALogP
3
HBA
2
HBD
57.5
PSA (Ų)
0.56
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.09
EC50 1 meas. best 6.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; anion channel CHEMBL1907607 | IC50 | 7.09 | 7.09 | 82.0 | 1 |
| GABA-A receptor; alpha-1/beta-2/gamma-2 CHEMBL2095172 | EC50 | 6.47 | 6.47 | 340.0 | 1 |
| Gamma-aminobutyric acid receptor subunit gamma-1 CHEMBL296 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; anion channel | IC50 | = | 82.0 | nM | 7.09 | In vitro inhibition of [35S]TBPS binding to Gamma-aminobutyric acid A (GABA-A) r... | 9016330 |
| GABA-A receptor; alpha-1/beta-2/gamma-2 | EC50 | = | 340.0 | nM | 6.47 | Steroid potentiation of 5% GABA responses in Xenopus oocytes expressing human al... | 9016330 |
| Gamma-aminobutyric acid receptor subunit gamma-1 | IC50 | = | 5100.0 | nM | 5.29 | In vitro inhibition of [35S]-TBPS binding to Gamma-aminobutyric acid A receptor ... | 9016330 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9016330 | 10.1021/jm9605344 | Rattus norvegicus | 2 |
| 9016330 | 10.1021/jm9605344 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 2 |
| 9016330 | 10.1021/jm9605344 | GABA-A receptor; anion channel | 1 |
| 9016330 | 10.1021/jm9605344 | Gamma-aminobutyric acid receptor subunit gamma-1 | 1 |
| 9016330 | 10.1021/jm9605344 | Mus musculus | 1 |
| 9016330 | 10.1021/jm9605344 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine