Compound Detail
CHEMBL442789
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Basic Information
| ChEMBL ID | CHEMBL442789 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HSKAYWQXMCMXAQ-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
403.4
MW (Da)
4.82
ALogP
4
HBA
2
HBD
45.1
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA A receptor alpha-5/beta-3/gamma-2 CHEMBL2111374 | Ki | 8.75 | 8.745 | 1.8 | 2 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 CHEMBL2094121 | Ki | 8.53 | 8.525 | 3.0 | 2 |
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 | = | 1.778 | nM | 8.75 | Displacement of [3H]muscimol from GABAA alpha-1-beta-3-gamma-2S in rat brain mem... | 16480274 |
| GABA A receptor alpha-5/beta-3/gamma-2 | Ki | = | 1.8 | nM | 8.74 | Displacement of [3H]muscimol from GABAA alpha-1-beta-3-gamma-2S in rat brain mem... | 16480274 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 | Ki | = | 2.951 | nM | 8.53 | Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus ooc... | 16480274 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 | Ki | = | 3.0 | nM | 8.52 | Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus ooc... | 16480274 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16480274 | 10.1021/jm050987l | GABA A receptor alpha-5/beta-3/gamma-2 | 2 |
| 16480274 | 10.1021/jm050987l | GABA-A receptor; alpha-1/beta-3/gamma-2 | 2 |
Data from ChEMBL 36 via Core Engine