Compound Detail
CHEMBL4173313
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COc1cc2c(cc1OC)C(=O)C(Cc1cc[n+](CCc3ccccc3)cc1C(N)=O)C2.[Br-]
Basic Information
| ChEMBL ID | CHEMBL4173313 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BAYNHPKOOCTZQJ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4301823 |
| Active Moiety | CHEMBL4301823 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
431.5
MW (Da)
2.93
ALogP
4
HBA
1
HBD
82.5
PSA (Ų)
0.56
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 6.05 | 6.05 | 896.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 896.0 | nM | 6.05 | Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate... | 29324339 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29324339 | 10.1016/j.ejmech.2017.12.084 | Acetylcholinesterase | 2 |
| 29324339 | 10.1016/j.ejmech.2017.12.084 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine