Compound Detail
CHEMBL452728
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Basic Information
| ChEMBL ID | CHEMBL452728 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NYRFXWGBTPDDKD-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
330.2
MW (Da)
3.97
ALogP
2
HBA
2
HBD
53.1
PSA (Ų)
0.71
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 7.66 | 7.66 | 22.0 | 1 |
| GABA-A receptor; alpha-1/beta-2/gamma-2 CHEMBL2095167 | Ki | 7.41 | 7.41 | 39.0 | 1 |
| Gamma-aminobutyric acid receptor subunit alpha-3 CHEMBL328 | Ki | 7.0 | 7.0 | 99.0 | 1 |
| GABA A receptor alpha-2/beta-2/gamma-2 CHEMBL2111327 | Ki | 6.92 | 6.92 | 120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 22.0 | nM | 7.66 | Displacement of [3H]flumazenil from GABAA in rat cortical tissue | 18851913 |
| GABA-A receptor; alpha-1/beta-2/gamma-2 | Ki | = | 39.0 | nM | 7.41 | Displacement of [3H]flumazenil in rat GABAA alpha-1-beta-3-gamma-2 receptor expr... | 18851913 |
| Gamma-aminobutyric acid receptor subunit alpha-3 | Ki | = | 99.0 | nM | 7.0 | Displacement of [3H]flumazenil in rat GABAA alpha-3-beta-3-gamma-2 receptor expr... | 18851913 |
| GABA A receptor alpha-2/beta-2/gamma-2 | Ki | = | 120.0 | nM | 6.92 | Displacement of [3H]flumazenil in rat GABAA alpha-2-beta-3-gamma-2 receptor expr... | 18851913 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18851913 | 10.1016/j.bmcl.2008.09.092 | Unchecked | 3 |
| 18851913 | 10.1016/j.bmcl.2008.09.092 | GABA A receptor alpha-5/beta-3/gamma-2 | 1 |
| 18851913 | 10.1016/j.bmcl.2008.09.092 | Gamma-aminobutyric acid receptor subunit alpha-3 | 1 |
| 18851913 | 10.1016/j.bmcl.2008.09.092 | GABA A receptor alpha-2/beta-2/gamma-2 | 1 |
| 18851913 | 10.1016/j.bmcl.2008.09.092 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 1 |
Data from ChEMBL 36 via Core Engine