Compound Detail
CHEMBL146086
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Basic Information
| ChEMBL ID | CHEMBL146086 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VKWYSXDERHIYKE-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
375.4
MW (Da)
3.19
ALogP
6
HBA
1
HBD
66.5
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.64
Ki 1 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; anion channel CHEMBL1907607 | Ki | 8.85 | 8.85 | 1.4 | 1 |
| Gamma-aminobutyric acid receptor subunit alpha-3 CHEMBL3026 | EC50 | 7.64 | 7.64 | 23.0 | 1 |
| Gamma-aminobutyric acid receptor subunit alpha-1 CHEMBL1962 | EC50 | 7.25 | 7.25 | 56.0 | 1 |
| Gamma-aminobutyric acid receptor subunit alpha-2 CHEMBL4956 | EC50 | 7.0 | 7.0 | 101.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; anion channel | Ki | = | 1.4 | nM | 8.85 | Binding affinity was determined by displacement of [3H]flumazenil from rat corte... | 12408715 |
| Gamma-aminobutyric acid receptor subunit alpha-3 | EC50 | = | 23.0 | nM | 7.64 | Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha... | 12408715 |
| Gamma-aminobutyric acid receptor subunit alpha-1 | EC50 | = | 56.0 | nM | 7.25 | Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha... | 12408715 |
| Gamma-aminobutyric acid receptor subunit alpha-2 | EC50 | = | 101.0 | nM | 7.0 | Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha... | 12408715 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12408715 | 10.1021/jm0202019 | Gamma-aminobutyric acid receptor subunit alpha-1 | 2 |
| 12408715 | 10.1021/jm0202019 | Gamma-aminobutyric acid receptor subunit alpha-2 | 2 |
| 12408715 | 10.1021/jm0202019 | Gamma-aminobutyric acid receptor subunit alpha-3 | 2 |
| 12408715 | 10.1021/jm0202019 | GABA-A receptor; anion channel | 1 |
| 12408715 | 10.1021/jm0202019 | Gamma-aminobutyric acid receptor subunit alpha-5 | 1 |
| 12408715 | 10.1021/jm0202019 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine