Compound Detail
CHEMBL258928
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Basic Information
| ChEMBL ID | CHEMBL258928 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LFBAUYQQFKFFCF-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
325.5
MW (Da)
4.82
ALogP
3
HBA
2
HBD
50.9
PSA (Ų)
0.65
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Butyrylcholinesterase CHEMBL5077 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Acetylcholinesterase CHEMBL3199 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 8.54 | 8.5 | 2.9 | 2 |
| Acetylcholinesterase CHEMBL220 | IC50 | 7.05 | 7.05 | 89.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Butyrylcholinesterase | IC50 | = | 1.4 | nM | 8.85 | Inhibition of equine BChE by Ellman's assay | 18406135 |
| Acetylcholinesterase | IC50 | = | 1.5 | nM | 8.82 | Inhibition of rat AChE | 18479118 |
| Cholinesterase | IC50 | = | 2.8 | nM | 8.55 | Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate af... | 22512543 |
| Acetylcholinesterase | IC50 | = | 2.9 | nM | 8.54 | Inhibition of eel AChE using acetylthiocholine iodide as substrate after 5 mins ... | 22512543 |
| Acetylcholinesterase | IC50 | = | 3.5 | nM | 8.46 | Inhibition of electric eel AchE by Ellman's assay | 18406135 |
| Acetylcholinesterase | IC50 | = | 89.0 | nM | 7.05 | Inhibition of AChE | 20053484 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18406135 | 10.1016/j.bmcl.2008.03.073 | Acetylcholinesterase | 1 |
| 18406135 | 10.1016/j.bmcl.2008.03.073 | Butyrylcholinesterase | 1 |
| 18479118 | 10.1021/jm701253t | Acetylcholinesterase | 1 |
| 20053484 | 10.1016/j.ejmech.2009.12.038 | Acetylcholinesterase | 1 |
| 22512543 | 10.1021/jm300106z | Cholinesterase | 1 |
| 22512543 | 10.1021/jm300106z | Acetylcholinesterase | 1 |
| 22512543 | 10.1021/jm300106z | No relevant target | 1 |
| 22512543 | 10.1021/jm300106z | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine