Compound Detail
CHEMBL362037
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CC(C)(C)N(Cc1ccccc1)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12
Basic Information
| ChEMBL ID | CHEMBL362037 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FQQRTVYYQOEBJK-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
500.9
MW (Da)
7.33
ALogP
3
HBA
0
HBD
37.6
PSA (Ų)
0.29
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.46
Ki 3 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Translocator protein CHEMBL4552 | Ki | 5.68 | 5.285 | 2101.4 | 2 |
| Translocator protein CHEMBL4552 | IC50 | 5.46 | 5.1 | 3435.6 | 2 |
| GABA-A receptor; anion channel CHEMBL1907607 | Ki | 5.12 | 5.12 | 7590.0 | 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 | = | 2101.36 | nM | 5.68 | Displacement of [3H]PK11195 from peripheral benzodiazepine receptor of rat cereb... | 15634024 |
| Translocator protein | IC50 | = | 3435.58 | nM | 5.46 | Inhibitory concentration against peripheral benzodiazepine receptor of rat cereb... | 15634024 |
| GABA-A receptor; anion channel | Ki | = | 7590.0 | nM | 5.12 | 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 |
| Translocator protein | Ki | = | 12932.95 | nM | 4.89 | Displacement of [3H]-PK11195 from peripheral benzodiazepine receptor of rat ovar... | 15634024 |
| Translocator protein | IC50 | = | 18197.01 | nM | 4.74 | Inhibitory concentration against peripheral benzodiazepine receptor of rat ovary | 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