Compound Detail
CHEMBL44065
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Basic Information
| ChEMBL ID | CHEMBL44065 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DSKYZAOKCWQIRI-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
375.4
MW (Da)
4.55
ALogP
6
HBA
0
HBD
60.9
PSA (Ų)
0.52
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; alpha-1/beta-3/gamma-2 CHEMBL2094121 | Ki | 8.41 | 8.41 | 3.9 | 1 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 CHEMBL2094120 | Ki | 8.36 | 8.36 | 4.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; alpha-1/beta-3/gamma-2 | Ki | = | 3.9 | nM | 8.41 | Binding affinity at human recombinant gamma-aminobutyric-acid A receptor alpha-1... | 15026049 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 | Ki | = | 4.4 | nM | 8.36 | Binding affinity at human recombinant gamma-aminobutyric-acid A receptor alpha-3... | 15026049 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15026049 | 10.1016/j.bmcl.2004.01.057 | GABA-A receptor; alpha-1/beta-3/gamma-2 | 1 |
| 15026049 | 10.1016/j.bmcl.2004.01.057 | GABA-A receptor; alpha-3/beta-3/gamma-2 | 1 |
| 15026049 | 10.1016/j.bmcl.2004.01.057 | Gamma-aminobutyric acid receptor subunit alpha-1 | 1 |
| 15026049 | 10.1016/j.bmcl.2004.01.057 | Gamma-aminobutyric acid receptor subunit alpha-3 | 1 |
Data from ChEMBL 36 via Core Engine