Compound Detail
CHEMBL4537552
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Basic Information
| ChEMBL ID | CHEMBL4537552 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LNPOWXXHIUMIKI-CQSZACIVSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
386.4
MW (Da)
3.61
ALogP
4
HBA
0
HBD
50.5
PSA (Ų)
0.63
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gamma-aminobutyric acid receptor subunit alpha-5 CHEMBL5112 | Ki | 5.3 | 5.3 | 5000.0 | 1 |
| Gamma-aminobutyric acid receptor subunit alpha-2 CHEMBL4956 | Ki | 4.52 | 4.52 | 30000.0 | 1 |
| Gamma-aminobutyric acid receptor subunit alpha-1 CHEMBL1962 | Ki | 4.26 | 4.26 | 55000.0 | 1 |
| Gamma-aminobutyric acid receptor subunit alpha-3 CHEMBL3026 | Ki | 4.2 | 4.2 | 63000.0 | 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 | = | 5000.0 | nM | 5.3 | Binding affinity to GABA-A alpha5 (unknown origin) | 31738537 |
| Gamma-aminobutyric acid receptor subunit alpha-2 | Ki | = | 30000.0 | nM | 4.52 | Binding affinity to GABA-A alpha2 (unknown origin) | 31738537 |
| Gamma-aminobutyric acid receptor subunit alpha-1 | Ki | = | 55000.0 | nM | 4.26 | Binding affinity to GABA-A alpha1 (unknown origin) | 31738537 |
| Gamma-aminobutyric acid receptor subunit alpha-3 | Ki | = | 63000.0 | nM | 4.2 | Binding affinity to GABA-A alpha3 (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