Compound Detail
CHEMBL179558
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Basic Information
| ChEMBL ID | CHEMBL179558 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SJAGJFDQMIAULO-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
453.6
MW (Da)
5.31
ALogP
7
HBA
0
HBD
74.4
PSA (Ų)
0.38
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; alpha-5/beta-3/gamma-2 CHEMBL2094122 | Ki | 9.12 | 9.12 | 0.8 | 1 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 CHEMBL2094120 | Ki | 8.64 | 8.64 | 2.3 | 1 |
| GABA-A receptor; alpha-2/beta-3/gamma-2 CHEMBL2094130 | Ki | 8.25 | 8.25 | 5.6 | 1 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 CHEMBL2094121 | Ki | 8.16 | 8.16 | 6.9 | 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 | = | 0.75 | nM | 9.12 | Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid... | 15743180 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 | Ki | = | 2.3 | nM | 8.64 | Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid... | 15743180 |
| GABA-A receptor; alpha-2/beta-3/gamma-2 | Ki | = | 5.6 | nM | 8.25 | Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid... | 15743180 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 | Ki | = | 6.9 | nM | 8.16 | Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid... | 15743180 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15743180 | 10.1021/jm040883v | GABA-A receptor; alpha-1/beta-3/gamma-2 | 2 |
| 15743180 | 10.1021/jm040883v | GABA-A receptor; alpha-3/beta-3/gamma-2 | 2 |
| 15743180 | 10.1021/jm040883v | GABA-A receptor; alpha-5/beta-3/gamma-2 | 2 |
| 15743180 | 10.1021/jm040883v | GABA-A receptor; alpha-2/beta-3/gamma-2 | 1 |
Data from ChEMBL 36 via Core Engine