Compound Detail
CHEMBL4566832
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Basic Information
| ChEMBL ID | CHEMBL4566832 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MYVSODDNRXNIOO-UHFFFAOYSA-N |
3
Targets
7
Activities
3
Assay Types
0
PK Parameters
6
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 4 meas. best 5.35
Ki 2 meas. best 5.66
IC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; anion channel CHEMBL1907607 | Ki | 5.66 | 5.66 | 2187.8 | 2 |
| Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 CHEMBL4523641 | EC50 | 5.35 | 5.35 | 4466.8 | 2 |
| Unchecked CHEMBL612545 | EC50 | 4.59 | 4.585 | 25704.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; anion channel | Ki | = | 2200.0 | nM | 5.66 | Displacement of [3H]muscimol from GABA(A) receptor in Sprague-Dawley rat cortica... | 31117514 |
| GABA-A receptor; anion channel | Ki | = | 2187.76 | nM | 5.66 | 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 | = | 4500.0 | nM | 5.35 | Agonist activity at recombinant human GABA-A alpha5beta2gamma2S receptor transie... | 31117514 |
| Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 | EC50 | = | 4466.84 | nM | 5.35 | Agonist activity at recombinant human GABA-A alpha5beta2gamma2S receptor transie... | 31117514 |
| Unchecked | EC50 | = | 25703.96 | nM | 4.59 | Agonist activity at recombinant human GABA-A alpha3beta2gamma2S receptor transie... | 31117514 |
| Unchecked | EC50 | = | 26000.0 | nM | 4.58 | Agonist activity at recombinant human GABA-A alpha3beta2gamma2S receptor transie... | 31117514 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31117514 | 10.1021/acs.jmedchem.9b00026 | Gamma-aminobutyric acid receptor subunit alpha-4/beta-2/gamma-2 | 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 | Unchecked | 3 |
| 31117514 | 10.1021/acs.jmedchem.9b00026 | GABA-A receptor; anion channel | 2 |
| 31117514 | 10.1021/acs.jmedchem.9b00026 | Gamma-aminobutyric acid receptor subunit rho-1 | 2 |
Data from ChEMBL 36 via Core Engine