Compound Detail
CHEMBL413325
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Basic Information
| ChEMBL ID | CHEMBL413325 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LENMNEQXCQXJHV-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
350.4
MW (Da)
2.91
ALogP
6
HBA
0
HBD
70.4
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; alpha-3/beta-3/gamma-2 CHEMBL2094120 | Ki | 7.1 | 7.1 | 79.0 | 1 |
| GABA-A receptor; alpha-2/beta-3/gamma-2 CHEMBL2094130 | Ki | 6.5 | 6.5 | 320.0 | 1 |
| GABA-A receptor; alpha-5/beta-3/gamma-2 CHEMBL2094122 | Ki | 6.41 | 6.41 | 390.0 | 1 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 CHEMBL2094121 | Ki | 5.99 | 5.99 | 1020.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; alpha-3/beta-3/gamma-2 | Ki | = | 79.0 | nM | 7.1 | Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-a... | 11960500 |
| GABA-A receptor; alpha-2/beta-3/gamma-2 | Ki | = | 320.0 | nM | 6.5 | Displacement of [3H]Ro-151788 from human Gamma-aminobutyric acid A receptor alph... | 11960500 |
| GABA-A receptor; alpha-5/beta-3/gamma-2 | Ki | = | 390.0 | nM | 6.41 | Inhibition of [3H]Ro-151788 binding to human GABA A receptor (alpha-5-beta-3-gam... | 11960500 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 | Ki | = | 1020.0 | nM | 5.99 | Inhibition of [3H]Ro-151788 binding to human GABA A receptor (alpha-1-beta-3-gam... | 11960500 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11960500 | 10.1021/jm0110789 | GABA-A receptor; alpha-1/beta-3/gamma-2 | 2 |
| 11960500 | 10.1021/jm0110789 | GABA-A receptor; alpha-2/beta-3/gamma-2 | 2 |
| 11960500 | 10.1021/jm0110789 | GABA-A receptor; alpha-3/beta-3/gamma-2 | 2 |
| 11960500 | 10.1021/jm0110789 | GABA-A receptor; alpha-5/beta-3/gamma-2 | 1 |
Data from ChEMBL 36 via Core Engine