Compound Detail
CHEMBL1091277
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Basic Information
| ChEMBL ID | CHEMBL1091277 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZGEMNNHBINYTKL-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
319.4
MW (Da)
3.92
ALogP
4
HBA
2
HBD
50.1
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.68
Ki 2 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; anion channel CHEMBL1907607 | Ki | 7.52 | 7.52 | 30.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.52 | 7.52 | 30.0 | 1 |
| GABA-A receptor; alpha-1/beta-2/gamma-2 CHEMBL2095172 | IC50 | 6.68 | 6.68 | 210.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 30.0 | nM | 7.52 | Displacement of [3H] muscimol from rat GABA A receptor | 23855889 |
| GABA-A receptor; anion channel | Ki | = | 30.0 | nM | 7.52 | Displacement of [3H]muscimol from orthosteric binding site of GABA(A) receptor i... | 30763084 |
| GABA-A receptor; alpha-1/beta-2/gamma-2 | IC50 | = | 210.0 | nM | 6.68 | Antagonist activity at human alpha1beta2gamma2S GABA-A receptor expressed in tsA... | 23855889 |
| GABA-A receptor; alpha-1/beta-2/gamma-2 | IC50 | = | 210.0 | nM | 6.68 | Antagonist activity at human alpha1beta2gamma2S GABA(A) receptor expressed in hu... | 30763084 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30763084 | 10.1021/acs.jmedchem.9b00131 | GABA-A receptor; anion channel | 2 |
| 23855889 | 10.1021/jm4006466 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 1 |
| 23855889 | 10.1021/jm4006466 | Unchecked | 1 |
| 30763084 | 10.1021/acs.jmedchem.9b00131 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 1 |
Data from ChEMBL 36 via Core Engine