Compound Detail
CHEMBL87437
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Basic Information
| ChEMBL ID | CHEMBL87437 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MAMCCEALLBBOGS-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
424.5
MW (Da)
6.14
ALogP
4
HBA
1
HBD
64.2
PSA (Ų)
0.33
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.74
IC50 1 meas. best 7.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; anion channel CHEMBL1907607 | IC50 | 7.86 | 7.86 | 13.9 | 1 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 CHEMBL2094121 | Ki | 6.74 | 6.74 | 183.0 | 1 |
| GABA-A receptor; alpha-5/beta-3/gamma-2 CHEMBL2094122 | Ki | 6.57 | 6.57 | 270.0 | 1 |
| GABA-A receptor; alpha-2/beta-3/gamma-2 CHEMBL2094130 | Ki | 6.54 | 6.54 | 291.0 | 1 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 CHEMBL2094120 | Ki | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; anion channel | IC50 | = | 13.9 | nM | 7.86 | Displacement of [3H]flunitrazepam from GABA-A Benzodiazepine receptor of rat bra... | 9651158 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 | Ki | = | 183.0 | nM | 6.74 | Binding affinity measured using LtK- cell membranes expressing GABA alpha-1-beta... | 9651158 |
| GABA-A receptor; alpha-5/beta-3/gamma-2 | Ki | = | 270.0 | nM | 6.57 | Binding affinity measured using LtK- cell membranes expressing Gamma-aminobutyri... | 9651158 |
| GABA-A receptor; alpha-2/beta-3/gamma-2 | Ki | = | 291.0 | nM | 6.54 | Binding affinity measured using LtK- cell membranes expressing GABA alpha-2-beta... | 9651158 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 | Ki | = | 300.0 | nM | 6.52 | Binding affinity measured using LtK- cell membranes expressing GABA alpha-3-beta... | 9651158 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9651158 | 10.1021/jm970460b | 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 |
Data from ChEMBL 36 via Core Engine