Compound Detail
CHEMBL179476
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Basic Information
| ChEMBL ID | CHEMBL179476 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GQCXMBKAWBPHMG-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
488.5
MW (Da)
7.84
ALogP
3
HBA
0
HBD
37.6
PSA (Ų)
0.23
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.29
Ki 3 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Translocator protein CHEMBL4552 | Ki | 8.52 | 7.985 | 3.0 | 2 |
| Translocator protein CHEMBL4552 | IC50 | 8.29 | 7.8 | 5.1 | 2 |
| GABA-A receptor; anion channel CHEMBL1907607 | Ki | 5.59 | 5.59 | 2560.0 | 1 |
| GABA-A receptor; anion channel CHEMBL1907607 | IC50 | 5.48 | 5.48 | 3303.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Translocator protein | Ki | = | 3.012 | nM | 8.52 | Displacement of [3H]PK11195 from peripheral benzodiazepine receptor of rat cereb... | 15634024 |
| Translocator protein | IC50 | = | 5.105 | nM | 8.29 | Inhibitory concentration against peripheral benzodiazepine receptor of rat cereb... | 15634024 |
| Translocator protein | Ki | = | 35.31 | nM | 7.45 | Displacement of [3H]-PK11195 from peripheral benzodiazepine receptor of rat ovar... | 15634024 |
| Translocator protein | IC50 | = | 48.75 | nM | 7.31 | Inhibitory concentration against peripheral benzodiazepine receptor of rat ovary | 15634024 |
| GABA-A receptor; anion channel | Ki | = | 2560.0 | nM | 5.59 | Displacement of [3H]flunitrazepam from central benzodiazepine GABA-A receptor of... | 15634024 |
| GABA-A receptor; anion channel | IC50 | = | 3303.7 | nM | 5.48 | Inhibitory concentration of central benzodiazepine GABA-A receptor of rat cerebr... | 15634024 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15634024 | 10.1021/jm049610q | Translocator protein | 4 |
| 15634024 | 10.1021/jm049610q | GABA-A receptor; anion channel | 2 |
| 15634024 | 10.1021/jm049610q | Benzodiazepine receptors; peripheral & central | 2 |
Data from ChEMBL 36 via Core Engine