Compound Detail
CHEMBL55450
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Basic Information
| ChEMBL ID | CHEMBL55450 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPPPQWRMTWGDJW-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
359.4
MW (Da)
3.32
ALogP
6
HBA
1
HBD
64.3
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; alpha-5/beta-3/gamma-2 CHEMBL2094122 | Ki | 7.52 | 7.52 | 30.0 | 1 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 CHEMBL2094121 | Ki | 7.5 | 7.5 | 32.0 | 1 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 CHEMBL2094120 | Ki | 7.43 | 7.43 | 37.0 | 1 |
| GABA-A receptor; alpha-2/beta-3/gamma-2 CHEMBL2094130 | Ki | 7.4 | 7.4 | 40.0 | 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 | = | 30.0 | nM | 7.52 | Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(... | 15027873 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 | Ki | = | 32.0 | nM | 7.5 | Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(... | 15027873 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 | Ki | = | 37.0 | nM | 7.43 | Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(... | 15027873 |
| GABA-A receptor; alpha-2/beta-3/gamma-2 | Ki | = | 40.0 | nM | 7.4 | Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(... | 15027873 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15027873 | 10.1021/jm031020p | GABA-A receptor; alpha-1/beta-3/gamma-2 | 1 |
| 15027873 | 10.1021/jm031020p | GABA-A receptor; alpha-2/beta-3/gamma-2 | 1 |
| 15027873 | 10.1021/jm031020p | GABA-A receptor; alpha-3/beta-3/gamma-2 | 1 |
| 15027873 | 10.1021/jm031020p | GABA-A receptor; alpha-5/beta-3/gamma-2 | 1 |
Data from ChEMBL 36 via Core Engine