Compound Detail
CHEMBL133180
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Basic Information
| ChEMBL ID | CHEMBL133180 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MCGRKKMCGKMHHG-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
257.3
MW (Da)
1.89
ALogP
4
HBA
2
HBD
79.0
PSA (Ų)
0.86
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.1
IC50 1 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; anion channel CHEMBL1907607 | Ki | 6.1 | 5.05 | 794.3 | 4 |
| GABA-A receptor; anion channel CHEMBL2093872 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; anion channel | Ki | = | 794.33 | nM | 6.1 | Displacement of [3H]muscimol from orthosteric binding site of GABA(A) receptor i... | 30763084 |
| GABA-A receptor; anion channel | Ki | = | 810.0 | nM | 6.09 | Displacement of [3H]muscimol from orthosteric binding site of GABA(A) receptor i... | 30763084 |
| GABA-A receptor; anion channel | IC50 | = | 1200.0 | nM | 5.92 | Binding affinity in vivo for gamma-aminobutyric-acid A receptor measured by its ... | 1331456 |
| GABA-A receptor; anion channel | Ki | = | 97723.72 | nM | 4.01 | Displacement of [3H]NCS-382 from high-affinity GHB binding site of GABA(A) recep... | 30763084 |
| GABA-A receptor; anion channel | Ki | = | 100000.0 | nM | 4.0 | Displacement of [3H]NCS-382 from high-affinity GHB binding site of GABA(A) recep... | 30763084 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30763084 | 10.1021/acs.jmedchem.9b00131 | GABA-A receptor; anion channel | 4 |
| 1331456 | 10.1021/jm00100a015 | GABA-A receptor; anion channel | 1 |
| 30763084 | 10.1021/acs.jmedchem.9b00131 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 1 |
Data from ChEMBL 36 via Core Engine