Compound Detail
CHEMBL4165327
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Basic Information
| ChEMBL ID | CHEMBL4165327 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HJANHZWEMNJHRA-UHFFFAOYSA-M |
| Parent Compound | CHEMBL4299916 |
| Active Moiety | CHEMBL4299916 |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
453.4
MW (Da)
4.40
ALogP
3
HBA
0
HBD
39.4
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 9.44 | 9.44 | 0.4 | 2 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 9.44 | 9.44 | 0.4 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 5.75 | 5.75 | 1790.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 0.36 | nM | 9.44 | Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate... | 29324339 |
| Acetylcholinesterase | IC50 | = | 0.36 | nM | 9.44 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... | 31437780 |
| Acetylcholinesterase | IC50 | = | 0.36 | nM | 9.44 | Inhibition of AChE (unknown origin) | 37515920 |
| Cholinesterase | IC50 | = | 1790.0 | nM | 5.75 | Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pre... | 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 |
| 29324339 | 10.1016/j.ejmech.2017.12.084 | Unchecked | 1 |
| 31437780 | 10.1016/j.ejmech.2019.111613 | Acetylcholinesterase | 1 |
| 37515920 | 10.1016/j.ejmech.2023.115670 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine