Compound Detail
CHEMBL483596
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CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(NC(=O)CCC(=O)OCC)cccn12
Basic Information
| ChEMBL ID | CHEMBL483596 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OYPGLVDFSJQDQY-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
513.0
MW (Da)
5.13
ALogP
6
HBA
1
HBD
93.0
PSA (Ų)
0.34
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Translocator protein CHEMBL4552 | Ki | 9.07 | 9.07 | 0.9 | 1 |
| Translocator protein CHEMBL5742 | Ki | 9.07 | 9.07 | 0.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Translocator protein | Ki | = | 0.86 | nM | 9.07 | Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Sprague-D... | 18834105 |
| Translocator protein | Ki | = | 0.86 | nM | 9.07 | Inhibition of TSPO (unknown origin) | 31404862 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18834105 | 10.1021/jm8006728 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 2 |
| 18834105 | 10.1021/jm8006728 | Unchecked | 1 |
| 18834105 | 10.1021/jm8006728 | Translocator protein | 1 |
| 31404862 | 10.1016/j.ejmech.2019.111569 | Translocator protein | 1 |
Data from ChEMBL 36 via Core Engine