Compound Detail
CHEMBL4471977
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Basic Information
| ChEMBL ID | CHEMBL4471977 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQFCGOLHKFXDRZ-QWWZWVQMSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
174.2
MW (Da)
0.28
ALogP
4
HBA
2
HBD
75.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.77
Ki 2 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; anion channel CHEMBL1907607 | Ki | 4.96 | 4.94 | 10964.8 | 2 |
| Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 CHEMBL4523641 | EC50 | 4.77 | 4.77 | 16982.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; anion channel | Ki | = | 10964.78 | nM | 4.96 | Displacement of [3H]muscimol from GABA(A) receptor in Sprague-Dawley rat cortica... | 31117514 |
| GABA-A receptor; anion channel | Ki | = | 12000.0 | nM | 4.92 | Displacement of [3H]muscimol from GABA(A) receptor in Sprague-Dawley rat cortica... | 31117514 |
| Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 | EC50 | = | 17000.0 | nM | 4.77 | Agonist activity at recombinant human GABA-A alpha5beta2gamma2S receptor transie... | 31117514 |
| Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 | EC50 | = | 16982.44 | nM | 4.77 | Agonist activity at recombinant human GABA-A alpha5beta2gamma2S receptor transie... | 31117514 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31117514 | 10.1021/acs.jmedchem.9b00026 | Gamma-aminobutyric acid receptor subunit rho-1 | 4 |
| 31117514 | 10.1021/acs.jmedchem.9b00026 | Gamma-aminobutyric acid receptor subunit alpha-4/beta-2/gamma-2 | 4 |
| 31117514 | 10.1021/acs.jmedchem.9b00026 | Unchecked | 4 |
| 31117514 | 10.1021/acs.jmedchem.9b00026 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 4 |
| 31117514 | 10.1021/acs.jmedchem.9b00026 | Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 | 3 |
| 31117514 | 10.1021/acs.jmedchem.9b00026 | GABA-A receptor; anion channel | 2 |
| 31117514 | 10.1021/acs.jmedchem.9b00026 | Sodium- and chloride-dependent GABA transporter 1 | 2 |
| 31117514 | 10.1021/acs.jmedchem.9b00026 | Sodium- and chloride-dependent GABA transporter 2 | 2 |
| 31117514 | 10.1021/acs.jmedchem.9b00026 | Sodium- and chloride-dependent GABA transporter 3 | 2 |
| 31117514 | 10.1021/acs.jmedchem.9b00026 | Sodium- and chloride-dependent betaine transporter | 2 |
Data from ChEMBL 36 via Core Engine