Compound Detail
CHEMBL3818086
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Basic Information
| ChEMBL ID | CHEMBL3818086 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ARNJIILWEVFCOO-CSKARUKUSA-N |
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
394.5
MW (Da)
3.83
ALogP
4
HBA
2
HBD
61.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 5.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.97 | 5.97 | 1060.0 | 2 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.78 | 5.78 | 1660.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 5.61 | 5.61 | 2470.0 | 2 |
| Cholinesterase CHEMBL1914 | IC50 | 5.49 | 5.49 | 3240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 1060.0 | nM | 5.97 | Inhibition of electric eel acetylcholinesterase preincubated for 5 mins followed... | - |
| Acetylcholinesterase | IC50 | = | 1060.0 | nM | 5.97 | Inhibition of electric eel AChE preincubated for 5 mins followed by substrate ad... | 33662757 |
| Acetylcholinesterase | IC50 | = | 1660.0 | nM | 5.78 | Inhibition of human erythrocytes acetylcholinesterase preincubated for 5 mins fo... | - |
| Cholinesterase | IC50 | = | 2470.0 | nM | 5.61 | Inhibition of equine serum butyrylcholinesterase preincubated for 5 mins followe... | - |
| Cholinesterase | IC50 | = | 2470.0 | nM | 5.61 | Inhibition of equine serum BuChE preincubated for 5 mins followed by substrate a... | 33662757 |
| Cholinesterase | IC50 | = | 3240.0 | nM | 5.49 | Inhibition of human serum butyrylcholinesterase preincubated for 5 mins followed... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C6MD00053C | Acetylcholinesterase | 2 |
| - | 10.1039/C6MD00053C | Cholinesterase | 2 |
| - | 10.1039/C6MD00053C | Unchecked | 2 |
| - | 10.1039/C6MD00053C | No relevant target | 2 |
| - | 10.1039/C6MD00053C | ADMET | 1 |
| 33662757 | 10.1016/j.ejmech.2021.113278 | No relevant target | 1 |
| 33662757 | 10.1016/j.ejmech.2021.113278 | Acetylcholinesterase | 1 |
| 33662757 | 10.1016/j.ejmech.2021.113278 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine