Compound Detail
CHEMBL44985
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Basic Information
| ChEMBL ID | CHEMBL44985 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRIXNULAASCVLG-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
389.5
MW (Da)
3.69
ALogP
7
HBA
0
HBD
65.6
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 7.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; alpha-1/beta-3/gamma-2 CHEMBL2094121 | Ki | 7.84 | 7.84 | 14.3 | 1 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 CHEMBL2094120 | Ki | 7.78 | 7.78 | 16.8 | 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 | = | 14.3 | nM | 7.84 | Displacement of [3H]Ro-151788 from human GABA-A receptor alpha-1-beta-3-gamma-2 ... | 15026049 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 | Ki | = | 16.8 | nM | 7.78 | 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