Compound Detail
CHEMBL4456416
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CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(CC(=O)CCCCC(=O)Nc3ccn([C@@H]4O[C@H](CO)[C@@H](O)[C@@H]4O)c(=O)n3)cccn12
Basic Information
| ChEMBL ID | CHEMBL4456416 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BAUDQRVYCZEXFS-HRKRDTLYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
737.2
MW (Da)
3.32
ALogP
12
HBA
4
HBD
188.6
PSA (Ų)
0.12
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Translocator protein CHEMBL5742 | IC50 | 8.67 | 8.67 | 2.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Translocator protein | IC50 | = | 2.13 | nM | 8.67 | Inhibition of TSPO (unknown origin) | 31404862 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31404862 | 10.1016/j.ejmech.2019.111569 | Translocator protein | 1 |
Data from ChEMBL 36 via Core Engine