Compound Detail
CHEMBL86231
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Basic Information
| ChEMBL ID | CHEMBL86231 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DKCNNHVHQYMVTO-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
240.3
MW (Da)
3.85
ALogP
2
HBA
1
HBD
37.9
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.61
IC50 2 meas. best 6.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; alpha-1/beta-3/gamma-2 CHEMBL2094121 | Ki | 6.61 | 6.61 | 245.0 | 1 |
| GABA-A receptor; anion channel CHEMBL1907607 | IC50 | 6.33 | 6.33 | 471.0 | 1 |
| GABA-A receptor; anion channel CHEMBL2093872 | IC50 | 6.33 | 6.33 | 467.7 | 1 |
| GABA-A receptor; alpha-2/beta-3/gamma-2 CHEMBL2094130 | Ki | 6.09 | 6.09 | 818.0 | 1 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 CHEMBL2094120 | Ki | 6.06 | 6.06 | 869.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; alpha-1/beta-3/gamma-2 | Ki | = | 245.0 | nM | 6.61 | Binding affinity measured using LtK- cell membranes expressing GABA alpha-1-beta... | 9651158 |
| GABA-A receptor; anion channel | IC50 | = | 471.0 | nM | 6.33 | In vitro binding affinity at benzodiazepine receptor of rat cerebral cortical me... | 1331452 |
| GABA-A receptor; anion channel | IC50 | = | 467.74 | nM | 6.33 | Inhibition on Benzodiazepine receptor | 9435905 |
| GABA-A receptor; alpha-2/beta-3/gamma-2 | Ki | = | 818.0 | nM | 6.09 | Binding affinity measured using LtK- cell membranes expressing GABA alpha-2-beta... | 9651158 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 | Ki | = | 869.0 | nM | 6.06 | Binding affinity measured using LtK- cell membranes expressing GABA alpha-3-beta... | 9651158 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1331452 | 10.1021/jm00100a004 | GABA-A receptor; anion channel | 1 |
| 9651158 | 10.1021/jm970460b | GABA-A receptor; alpha-1/beta-3/gamma-2 | 1 |
| 9651158 | 10.1021/jm970460b | GABA-A receptor; alpha-2/beta-3/gamma-2 | 1 |
| 9651158 | 10.1021/jm970460b | GABA-A receptor; alpha-3/beta-3/gamma-2 | 1 |
| 9651158 | 10.1021/jm970460b | GABA-A receptor; alpha-5/beta-3/gamma-2 | 1 |
| 9651158 | 10.1021/jm970460b | GABA-A receptor; alpha-6/beta-3/gamma-2 | 1 |
| 9435905 | 10.1021/jm970488n | GABA-A receptor; anion channel | 1 |
Data from ChEMBL 36 via Core Engine