Compound Detail
CHEMBL307111
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Basic Information
| ChEMBL ID | CHEMBL307111 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNJUWXAKLRKXII-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
362.4
MW (Da)
1.95
ALogP
10
HBA
0
HBD
109.0
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; alpha-2/beta-3/gamma-2 CHEMBL2094130 | Ki | 9.19 | 9.19 | 0.6 | 1 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 CHEMBL2094120 | Ki | 9.1 | 9.1 | 0.8 | 1 |
| GABA-A receptor; alpha-5/beta-3/gamma-2 CHEMBL2094122 | Ki | 9.06 | 9.06 | 0.9 | 1 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 CHEMBL2094121 | Ki | 8.89 | 8.89 | 1.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; alpha-2/beta-3/gamma-2 | Ki | = | 0.64 | nM | 9.19 | Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-2-beta-3-gamma-2 recept... | 15084116 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 | Ki | = | 0.8 | nM | 9.1 | Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-3-beta-3-gamma-2 recept... | 15084116 |
| GABA-A receptor; alpha-5/beta-3/gamma-2 | Ki | = | 0.87 | nM | 9.06 | Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-5-beta-3-gamma-2 recept... | 15084116 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 | Ki | = | 1.3 | nM | 8.89 | Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-1-beta-3-gamma-2 recept... | 15084116 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15084116 | 10.1021/jm031076j | GABA-A receptor; alpha-1/beta-3/gamma-2 | 2 |
| 15084116 | 10.1021/jm031076j | GABA-A receptor; alpha-2/beta-3/gamma-2 | 2 |
| 15084116 | 10.1021/jm031076j | GABA-A receptor; alpha-3/beta-3/gamma-2 | 2 |
| 15084116 | 10.1021/jm031076j | GABA-A receptor; alpha-5/beta-3/gamma-2 | 2 |
Data from ChEMBL 36 via Core Engine