Compound Detail
CHEMBL206587
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Basic Information
| ChEMBL ID | CHEMBL206587 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RYKBQSSZEXHGJL-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
376.4
MW (Da)
4.00
ALogP
5
HBA
0
HBD
63.1
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; alpha-5/beta-3/gamma-2 CHEMBL2094122 | Ki | 9.82 | 9.82 | 0.1 | 1 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 CHEMBL2094121 | Ki | 9.55 | 9.55 | 0.3 | 1 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 CHEMBL2094120 | Ki | 9.05 | 9.05 | 0.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 17.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 38.0 | % | Rattus norvegicus |
| T1/2 | 5.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; alpha-5/beta-3/gamma-2 | Ki | = | 0.15 | nM | 9.82 | Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha5 receptor plus ... | 16384707 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 | Ki | = | 0.28 | nM | 9.55 | Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha1 receptor plus ... | 16384707 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 | Ki | = | 0.9 | nM | 9.05 | Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha3 receptor plus ... | 16384707 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16384707 | 10.1016/j.bmcl.2005.12.027 | Rattus norvegicus | 5 |
| 16384707 | 10.1016/j.bmcl.2005.12.027 | GABA-A receptor; alpha-1/beta-3/gamma-2 | 2 |
| 16384707 | 10.1016/j.bmcl.2005.12.027 | GABA-A receptor; alpha-3/beta-3/gamma-2 | 2 |
| 16384707 | 10.1016/j.bmcl.2005.12.027 | GABA-A receptor; alpha-5/beta-3/gamma-2 | 2 |
| 16384707 | 10.1016/j.bmcl.2005.12.027 | GABA-A receptor; anion channel | 2 |
Data from ChEMBL 36 via Core Engine