Compound Detail
CHEMBL224561
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Basic Information
| ChEMBL ID | CHEMBL224561 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMSKDYKEKYIJSD-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
375.4
MW (Da)
3.16
ALogP
8
HBA
0
HBD
83.0
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; alpha-3/beta-3/gamma-2 CHEMBL2094120 | Ki | 9.47 | 9.47 | 0.3 | 1 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 CHEMBL2094121 | Ki | 9.42 | 9.42 | 0.4 | 1 |
| GABA-A receptor; alpha-2/beta-3/gamma-2 CHEMBL2094130 | Ki | 9.14 | 9.14 | 0.7 | 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 | = | 0.34 | nM | 9.47 | Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-3-beta-3-gamma... | 16279764 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 | Ki | = | 0.38 | nM | 9.42 | Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-1-beta-3-gamma... | 16279764 |
| GABA-A receptor; alpha-2/beta-3/gamma-2 | Ki | = | 0.73 | nM | 9.14 | Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-2-beta-3-gamma... | 16279764 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16279764 | 10.1021/jm058034a | GABA-A receptor; alpha-1/beta-3/gamma-2 | 2 |
| 16279764 | 10.1021/jm058034a | GABA-A receptor; alpha-2/beta-3/gamma-2 | 2 |
| 16279764 | 10.1021/jm058034a | GABA-A receptor; alpha-3/beta-3/gamma-2 | 2 |
Data from ChEMBL 36 via Core Engine