Compound Detail
CHEMBL87538
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Basic Information
| ChEMBL ID | CHEMBL87538 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AAMAQVCMQYBDCZ-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
440.5
MW (Da)
5.72
ALogP
5
HBA
1
HBD
73.4
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.81
IC50 1 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; alpha-1/beta-3/gamma-2 CHEMBL2094121 | Ki | 7.81 | 7.81 | 15.4 | 1 |
| GABA-A receptor; anion channel CHEMBL1907607 | IC50 | 7.26 | 7.26 | 55.5 | 1 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 CHEMBL2094120 | Ki | 6.53 | 6.53 | 293.0 | 1 |
| GABA-A receptor; alpha-5/beta-3/gamma-2 CHEMBL2094122 | Ki | 6.49 | 6.49 | 323.0 | 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 | = | 15.4 | nM | 7.81 | Binding affinity measured using LtK- cell membranes expressing GABA alpha-1-beta... | 9651158 |
| GABA-A receptor; anion channel | IC50 | = | 55.5 | nM | 7.26 | Displacement of [3H]flunitrazepam from GABA-A Benzodiazepine receptor of rat bra... | 9651158 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 | Ki | = | 293.0 | nM | 6.53 | Binding affinity measured using LtK- cell membranes expressing GABA alpha-3-beta... | 9651158 |
| GABA-A receptor; alpha-5/beta-3/gamma-2 | Ki | = | 323.0 | nM | 6.49 | Binding affinity measured using LtK- cell membranes expressing Gamma-aminobutyri... | 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-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