Compound Detail
CHEMBL69946
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Basic Information
| ChEMBL ID | CHEMBL69946 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VQAWSSJLGHVFHE-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
360.5
MW (Da)
5.51
ALogP
5
HBA
1
HBD
45.8
PSA (Ų)
0.67
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; alpha-5/beta-3/gamma-2 CHEMBL2094122 | Ki | 8.62 | 8.62 | 2.4 | 1 |
| GABA-A receptor; alpha-2/beta-3/gamma-2 CHEMBL2094130 | Ki | 8.12 | 8.12 | 7.6 | 1 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 CHEMBL2094121 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 CHEMBL2094120 | Ki | 7.75 | 7.75 | 18.0 | 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 | = | 2.4 | nM | 8.62 | Binding affinity to human GABA A alpha-5-beta-3-gamma-2 receptor, using a [3H]-R... | 12747794 |
| GABA-A receptor; alpha-2/beta-3/gamma-2 | Ki | = | 7.6 | nM | 8.12 | Binding affinity to human gamma-amino butyric-acid A receptor alpha-2-beta-3-gam... | 12747794 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 | Ki | = | 10.0 | nM | 8.0 | Binding affinity to human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamm... | 12747794 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 | Ki | = | 18.0 | nM | 7.75 | Binding affinity to human gamma-amino butyric-acid A receptor alpha-3-beta-3-gam... | 12747794 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12747794 | 10.1021/jm020582q | GABA-A receptor; alpha-5/beta-3/gamma-2 | 1 |
| 12747794 | 10.1021/jm020582q | GABA-A receptor; alpha-1/beta-3/gamma-2 | 1 |
| 12747794 | 10.1021/jm020582q | GABA-A receptor; alpha-2/beta-3/gamma-2 | 1 |
| 12747794 | 10.1021/jm020582q | GABA-A receptor; alpha-3/beta-3/gamma-2 | 1 |
| 12747794 | 10.1021/jm020582q | Gamma-aminobutyric acid receptor subunit alpha-5 | 1 |
Data from ChEMBL 36 via Core Engine