Compound Detail
CHEMBL107227
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Basic Information
| ChEMBL ID | CHEMBL107227 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMFGONLMCDOHHL-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
294.3
MW (Da)
3.23
ALogP
6
HBA
1
HBD
63.3
PSA (Ų)
0.62
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; alpha-1/beta-2/gamma-2 CHEMBL2095167 | Ki | 7.6 | 7.6 | 25.0 | 1 |
| GABA-A receptor; anion channel CHEMBL2094107 | Ki | 7.52 | 7.52 | 30.0 | 1 |
| GABA A receptor alpha-5/beta-3/gamma-2 CHEMBL2111374 | Ki | 6.68 | 6.68 | 210.0 | 1 |
| GABA A receptor alpha-2/beta-2/gamma-2 CHEMBL2111327 | Ki | 6.5 | 6.5 | 315.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; alpha-1/beta-2/gamma-2 | Ki | = | 25.0 | nM | 7.6 | Binding affinity for recombinant rat GABA-A receptor alpha-1-beta-2-gamma-2 subu... | 12519068 |
| GABA-A receptor; anion channel | Ki | = | 30.0 | nM | 7.52 | Inhibition of [3H]Ro-151788 binding to GABA-A central benzodiazepine receptor of... | 12519068 |
| GABA A receptor alpha-5/beta-3/gamma-2 | Ki | = | 210.0 | nM | 6.68 | Binding affinity for recombinant rat GABA-A receptor alpha-5-beta-3-gamma-2 subu... | 12519068 |
| GABA A receptor alpha-2/beta-2/gamma-2 | Ki | = | 315.0 | nM | 6.5 | Binding affinity for recombinant rat GABA-A receptor alpha-2-beta-2-gamma-2 subu... | 12519068 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12519068 | 10.1021/jm020999w | GABA-A receptor; anion channel | 3 |
| 12519068 | 10.1021/jm020999w | GABA-A receptor; alpha-1/beta-2/gamma-2 | 1 |
| 12519068 | 10.1021/jm020999w | GABA A receptor alpha-2/beta-2/gamma-2 | 1 |
| 12519068 | 10.1021/jm020999w | GABA A receptor alpha-3/beta-2/gamma-2 | 1 |
| 12519068 | 10.1021/jm020999w | GABA A receptor alpha-5/beta-3/gamma-2 | 1 |
Data from ChEMBL 36 via Core Engine