Compound Detail
CHEMBL421983
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Basic Information
| ChEMBL ID | CHEMBL421983 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YUOOYQDBXTWPKL-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
360.8
MW (Da)
2.59
ALogP
7
HBA
0
HBD
83.4
PSA (Ų)
0.32
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; alpha-1/beta-2/gamma-2 CHEMBL2095167 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| GABA-A receptor; anion channel CHEMBL2093872 | Ki | 8.17 | 8.17 | 6.8 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.17 | 7.94 | 6.8 | 3 |
| GABA A receptor alpha-3/beta-2/gamma-2 CHEMBL2111343 | Ki | 7.92 | 7.92 | 12.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; alpha-1/beta-2/gamma-2 | Ki | = | 3.0 | nM | 8.52 | Displacement of [3H]Ro-151788 from rat GABA-A receptor alpha-1-beta-2-gamma-2 su... | 12477354 |
| GABA-A receptor; anion channel | Ki | = | 6.8 | nM | 8.17 | Binding affinity towards Benzodiazepine receptor from bovine brain membrane usin... | 12477354 |
| Unchecked | Ki | = | 6.8 | nM | 8.17 | Displacement of [3H]Ro151788 from GABA(A)/BzR in bovine cerebral cortex membrane | 22094278 |
| Unchecked | Ki | = | 8.6 | nM | 8.07 | Displacement of [3H]Ro-151788 from rat GABA-A receptor alpha-5-beta-3-gamma-2 su... | 12477354 |
| GABA A receptor alpha-3/beta-2/gamma-2 | Ki | = | 12.0 | nM | 7.92 | Displacement of [3H]Ro-151788 from rat GABA-A receptor alpha-3-beta-2-gamma-2 su... | 12477354 |
| Unchecked | Ki | = | 26.0 | nM | 7.58 | Displacement of [3H]-Ro-15-1788 from rat GABA-A receptor alpha-2-beta-2-gamma-2 ... | 12477354 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12477354 | 10.1021/jm020944u | Mus musculus | 22 |
| 22094278 | 10.1016/j.bmc.2011.10.047 | Rattus norvegicus | 6 |
| 12477354 | 10.1021/jm020944u | GABA-A receptor; anion channel | 3 |
| 12477354 | 10.1021/jm020944u | Unchecked | 2 |
| 12477354 | 10.1021/jm020944u | GABA-A receptor; alpha-1/beta-2/gamma-2 | 1 |
| 12477354 | 10.1021/jm020944u | GABA A receptor alpha-3/beta-2/gamma-2 | 1 |
| 22094278 | 10.1016/j.bmc.2011.10.047 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine