Compound Detail
CHEMBL4553352
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Basic Information
| ChEMBL ID | CHEMBL4553352 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YLZWVRAOJGXWTI-CQSZACIVSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
398.4
MW (Da)
3.80
ALogP
4
HBA
1
HBD
59.3
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gamma-aminobutyric acid receptor subunit alpha-5 CHEMBL5112 | Ki | 7.1 | 7.1 | 79.0 | 1 |
| Gamma-aminobutyric acid receptor subunit alpha-3 CHEMBL3026 | Ki | 6.32 | 6.32 | 480.0 | 1 |
| Gamma-aminobutyric acid receptor subunit alpha-1 CHEMBL1962 | Ki | 6.27 | 6.27 | 542.0 | 1 |
| Gamma-aminobutyric acid receptor subunit alpha-2 CHEMBL4956 | Ki | 6.1 | 6.1 | 789.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gamma-aminobutyric acid receptor subunit alpha-5 | Ki | = | 79.0 | nM | 7.1 | Binding affinity to GABA-A alpha5 (unknown origin) | 31738537 |
| Gamma-aminobutyric acid receptor subunit alpha-3 | Ki | = | 480.0 | nM | 6.32 | Binding affinity to GABA-A alpha3 (unknown origin) | 31738537 |
| Gamma-aminobutyric acid receptor subunit alpha-1 | Ki | = | 542.0 | nM | 6.27 | Binding affinity to GABA-A alpha1 (unknown origin) | 31738537 |
| Gamma-aminobutyric acid receptor subunit alpha-2 | Ki | = | 789.0 | nM | 6.1 | Binding affinity to GABA-A alpha2 (unknown origin) | 31738537 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31738537 | 10.1021/acs.jmedchem.9b01312 | Unchecked | 3 |
| 31738537 | 10.1021/acs.jmedchem.9b01312 | Gamma-aminobutyric acid receptor subunit alpha-1 | 2 |
| 31738537 | 10.1021/acs.jmedchem.9b01312 | Gamma-aminobutyric acid receptor subunit alpha-2 | 2 |
| 31738537 | 10.1021/acs.jmedchem.9b01312 | Gamma-aminobutyric acid receptor subunit alpha-3 | 2 |
| 31738537 | 10.1021/acs.jmedchem.9b01312 | Gamma-aminobutyric acid receptor subunit alpha-5 | 2 |
Data from ChEMBL 36 via Core Engine