Compound Detail
CHEMBL5555131
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Basic Information
| ChEMBL ID | CHEMBL5555131 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NJSYNJYPNXUOFK-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
472.7
MW (Da)
5.09
ALogP
4
HBA
1
HBD
40.5
PSA (Ų)
0.42
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 6.4 | 6.4 | 402.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 6.4 | 6.4 | 396.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 402.0 | nM | 6.4 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... | 38579622 |
| Cholinesterase | IC50 | = | 396.0 | nM | 6.4 | Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr... | 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