Compound Detail
CHEMBL1080396
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Basic Information
| ChEMBL ID | CHEMBL1080396 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQKPTEWYIPLZTB-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
372.3
MW (Da)
3.86
ALogP
5
HBA
0
HBD
48.5
PSA (Ų)
0.47
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; alpha-5/beta-3/gamma-2 CHEMBL2094122 | Ki | 6.84 | 6.84 | 146.0 | 1 |
| GABA-A receptor; alpha-2/beta-3/gamma-2 CHEMBL2094130 | Ki | 5.97 | 5.97 | 1068.0 | 1 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 CHEMBL2094120 | Ki | 5.92 | 5.92 | 1206.0 | 1 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 CHEMBL2094121 | Ki | 5.5 | 5.5 | 3160.0 | 1 |
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 | = | 146.0 | nM | 6.84 | Displacement of [3H]flumazenil from GABAA alpha-5-beta-3-gamma-2 receptor | 19740657 |
| GABA-A receptor; alpha-2/beta-3/gamma-2 | Ki | = | 1068.0 | nM | 5.97 | Displacement of [3H]flumazenil from GABAA alpha-2-beta-3-gamma-2 receptor | 19740657 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 | Ki | = | 1206.0 | nM | 5.92 | Displacement of [3H]flumazenil from GABAA alpha-3-beta-3-gamma-2 receptor | 19740657 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 | Ki | = | 3160.0 | nM | 5.5 | Displacement of [3H]flumazenil from GABAA alpha-1-beta-3-gamma-2 receptor | 19740657 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19740657 | 10.1016/j.bmcl.2009.08.027 | GABA-A receptor; alpha-5/beta-3/gamma-2 | 2 |
| 19740657 | 10.1016/j.bmcl.2009.08.027 | GABA-A receptor; alpha-2/beta-3/gamma-2 | 1 |
| 19740657 | 10.1016/j.bmcl.2009.08.027 | GABA-A receptor; alpha-3/beta-3/gamma-2 | 1 |
| 19740657 | 10.1016/j.bmcl.2009.08.027 | GABA-A receptor; alpha-1/beta-3/gamma-2 | 1 |
Data from ChEMBL 36 via Core Engine