Compound Detail
CHEMBL5559422
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Basic Information
| ChEMBL ID | CHEMBL5559422 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IHAVYMGFHMJAIA-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
473.7
MW (Da)
4.48
ALogP
5
HBA
1
HBD
53.4
PSA (Ų)
0.44
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 5.73 | 5.73 | 1860.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.15 | 5.15 | 7060.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 1860.0 | nM | 5.73 | Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr... | 38579622 |
| Acetylcholinesterase | IC50 | = | 7060.0 | nM | 5.15 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... | 38579622 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38579622 | 10.1016/j.ejmech.2024.116353 | Acetylcholinesterase | 1 |
| 38579622 | 10.1016/j.ejmech.2024.116353 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine