Compound Detail
CHEMBL179459
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Basic Information
| ChEMBL ID | CHEMBL179459 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YCVAXNAZPCCBEH-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
410.7
MW (Da)
5.42
ALogP
3
HBA
1
HBD
46.4
PSA (Ų)
0.55
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.54
Ki 3 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Translocator protein CHEMBL4552 | Ki | 6.77 | 6.77 | 169.9 | 2 |
| Translocator protein CHEMBL4552 | IC50 | 6.54 | 6.475 | 289.7 | 2 |
| GABA-A receptor; anion channel CHEMBL1907607 | Ki | 5.16 | 5.16 | 6880.0 | 1 |
| GABA-A receptor; anion channel CHEMBL1907607 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Translocator protein | Ki | = | 169.95 | nM | 6.77 | Displacement of [3H]PK11195 from peripheral benzodiazepine receptor of rat cereb... | 15634024 |
| Translocator protein | Ki | = | 170.43 | nM | 6.77 | Displacement of [3H]-PK11195 from peripheral benzodiazepine receptor of rat ovar... | 15634024 |
| Translocator protein | IC50 | = | 289.73 | nM | 6.54 | Inhibitory concentration against peripheral benzodiazepine receptor of rat ovary | 15634024 |
| Translocator protein | IC50 | = | 389.94 | nM | 6.41 | Inhibitory concentration against peripheral benzodiazepine receptor of rat cereb... | 15634024 |
| GABA-A receptor; anion channel | Ki | = | 6880.0 | nM | 5.16 | Displacement of [3H]flunitrazepam from central benzodiazepine GABA-A receptor of... | 15634024 |
| GABA-A receptor; anion channel | IC50 | = | 10000.0 | nM | 5.0 | 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