Compound Detail
CHEMBL3138315
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CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5ccc(N)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL3138315 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BJUAIMKVAAEGKG-NAADWKJOSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
433.6
MW (Da)
5.60
ALogP
3
HBA
2
HBD
63.3
PSA (Ų)
0.45
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; anion channel CHEMBL1907607 | IC50 | 7.02 | 5.975 | 96.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; anion channel | IC50 | = | 96.0 | nM | 7.02 | In vitro inhibition of [35S]TBPS binding to Gamma-aminobutyric acid A receptor i... | 9016330 |
| GABA-A receptor; anion channel | IC50 | = | 11800.0 | nM | 4.93 | 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 | 2 |
| 9016330 | 10.1021/jm9605344 | Rattus norvegicus | 2 |
| 9016330 | 10.1021/jm9605344 | Mus musculus | 1 |
| 9016330 | 10.1021/jm9605344 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 1 |
Data from ChEMBL 36 via Core Engine