Compound Detail
CHEMBL123471
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Basic Information
| ChEMBL ID | CHEMBL123471 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XOEHUMQUEDPNCJ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
465.5
MW (Da)
4.88
ALogP
9
HBA
0
HBD
104.1
PSA (Ų)
0.36
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; alpha-5/beta-3/gamma-2 CHEMBL2094122 | Ki | 7.72 | 7.72 | 19.2 | 1 |
| GABA-A receptor; alpha-2/beta-3/gamma-2 CHEMBL2094130 | Ki | 6.69 | 6.69 | 203.3 | 1 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 CHEMBL2094120 | Ki | 6.64 | 6.64 | 226.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; alpha-5/beta-3/gamma-2 | Ki | = | 19.2 | nM | 7.72 | Binding affinity towards human alpha-5-beta-3-gamma-2 GABA-A receptor using [3H]... | 15214791 |
| GABA-A receptor; alpha-2/beta-3/gamma-2 | Ki | = | 203.3 | nM | 6.69 | Binding affinity towards human gamma-aminobutyric-acid A receptor alpha-2-beta-3... | 15214791 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 | Ki | = | 226.9 | nM | 6.64 | Binding affinity towards human gamma-aminobutyric-acid A receptor alpha-3-beta-3... | 15214791 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15214791 | 10.1021/jm0407613 | GABA-A receptor; alpha-5/beta-3/gamma-2 | 1 |
| 15214791 | 10.1021/jm0407613 | GABA-A receptor; alpha-1/beta-3/gamma-2 | 1 |
| 15214791 | 10.1021/jm0407613 | GABA-A receptor; alpha-2/beta-3/gamma-2 | 1 |
| 15214791 | 10.1021/jm0407613 | GABA-A receptor; alpha-3/beta-3/gamma-2 | 1 |
Data from ChEMBL 36 via Core Engine