Compound Detail
CHEMBL471978
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Basic Information
| ChEMBL ID | CHEMBL471978 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QOICRVBHAUSMFA-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
295.3
MW (Da)
1.34
ALogP
6
HBA
0
HBD
65.6
PSA (Ų)
0.53
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; alpha-5/beta-3/gamma-2 CHEMBL2094122 | Ki | 8.78 | 8.78 | 1.7 | 1 |
| GABA-A receptor; alpha-2/beta-3/gamma-2 CHEMBL2094130 | Ki | 7.67 | 7.67 | 21.4 | 1 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 CHEMBL2094121 | Ki | 7.55 | 7.55 | 28.4 | 1 |
| Gamma-aminobutyric acid receptor subunit alpha-3 CHEMBL3026 | Ki | 6.7 | 6.7 | 198.0 | 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 | = | 1.68 | nM | 8.78 | Binding affinity to GABAA alpha-5-beta-3-gamma-2 receptor | 18537233 |
| GABA-A receptor; alpha-2/beta-3/gamma-2 | Ki | = | 21.4 | nM | 7.67 | Binding affinity to GABAA alpha-2-beta-3-gamma-2 receptor | 18537233 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 | Ki | = | 28.4 | nM | 7.55 | Binding affinity to GABAA alpha-1-beta-3-gamma-2 receptor | 18537233 |
| Gamma-aminobutyric acid receptor subunit alpha-3 | Ki | = | 198.0 | nM | 6.7 | Binding affinity to GABAA alpha-3-beta-3-gamma-2 receptor | 18537233 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18537233 | 10.1021/jm701433b | Unchecked | 5 |
| 18537233 | 10.1021/jm701433b | GABA-A receptor; alpha-2/beta-3/gamma-2 | 2 |
| 18537233 | 10.1021/jm701433b | GABA-A receptor; alpha-1/beta-3/gamma-2 | 1 |
| 18537233 | 10.1021/jm701433b | Gamma-aminobutyric acid receptor subunit alpha-3 | 1 |
| 18537233 | 10.1021/jm701433b | GABA-A receptor; alpha-6/beta-3/gamma-2 | 1 |
| 18537233 | 10.1021/jm701433b | GABA-A receptor; alpha-5/beta-3/gamma-2 | 1 |
Data from ChEMBL 36 via Core Engine