Compound Detail
CHEMBL53587
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Basic Information
| ChEMBL ID | CHEMBL53587 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXVQXGKSBMSCHX-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
397.5
MW (Da)
4.91
ALogP
6
HBA
0
HBD
65.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; alpha-5/beta-3/gamma-2 CHEMBL2094122 | Ki | 8.92 | 8.92 | 1.2 | 1 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 CHEMBL2094120 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| GABA-A receptor; alpha-2/beta-3/gamma-2 CHEMBL2094130 | Ki | 7.58 | 7.58 | 26.0 | 1 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 CHEMBL2094121 | Ki | 7.15 | 7.15 | 71.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 33.0 | % | Rattus norvegicus |
| T1/2 | 1.0 | hr | Rattus norvegicus |
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 | = | 1.2 | nM | 8.92 | Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(... | 15027873 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 | Ki | = | 12.0 | nM | 7.92 | 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 | = | 26.0 | nM | 7.58 | Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(... | 15027873 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 | Ki | = | 71.0 | nM | 7.15 | Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(... | 15027873 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15027873 | 10.1021/jm031020p | Rattus norvegicus | 3 |
| 15027873 | 10.1021/jm031020p | GABA-A receptor; alpha-1/beta-3/gamma-2 | 2 |
| 15027873 | 10.1021/jm031020p | GABA-A receptor; alpha-2/beta-3/gamma-2 | 2 |
| 15027873 | 10.1021/jm031020p | GABA-A receptor; alpha-3/beta-3/gamma-2 | 2 |
| 15027873 | 10.1021/jm031020p | GABA-A receptor; alpha-5/beta-3/gamma-2 | 2 |
Data from ChEMBL 36 via Core Engine