Compound Detail
CHEMBL440558
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Basic Information
| ChEMBL ID | CHEMBL440558 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KZSDRHSSHPIBAO-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
388.4
MW (Da)
2.65
ALogP
9
HBA
0
HBD
95.9
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; alpha-5/beta-3/gamma-2 CHEMBL2094122 | Ki | 8.36 | 8.36 | 4.4 | 1 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 CHEMBL2094120 | Ki | 7.68 | 7.68 | 21.0 | 1 |
| GABA-A receptor; alpha-2/beta-3/gamma-2 CHEMBL2094130 | Ki | 7.23 | 7.23 | 59.0 | 1 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 CHEMBL2094121 | Ki | 7.11 | 7.11 | 78.0 | 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 | = | 4.4 | nM | 8.36 | Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid... | 15743180 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 | Ki | = | 21.0 | nM | 7.68 | Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid... | 15743180 |
| GABA-A receptor; alpha-2/beta-3/gamma-2 | Ki | = | 59.0 | nM | 7.23 | Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid... | 15743180 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 | Ki | = | 78.0 | nM | 7.11 | 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 | 1 |
| 15743180 | 10.1021/jm040883v | GABA-A receptor; alpha-2/beta-3/gamma-2 | 1 |
| 15743180 | 10.1021/jm040883v | GABA-A receptor; alpha-3/beta-3/gamma-2 | 1 |
| 15743180 | 10.1021/jm040883v | GABA-A receptor; alpha-5/beta-3/gamma-2 | 1 |
Data from ChEMBL 36 via Core Engine