Compound Detail
CHEMBL74950
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Basic Information
| ChEMBL ID | CHEMBL74950 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FYXWOKCKADGGGY-CTNGQTDRSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
367.4
MW (Da)
3.68
ALogP
5
HBA
1
HBD
54.0
PSA (Ų)
0.90
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Butyrylcholinesterase CHEMBL3403 | IC50 | 8.24 | 8.24 | 5.8 | 1 |
| Acetylcholinesterase CHEMBL3199 | IC50 | 7.52 | 7.52 | 29.9 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 7.15 | 6.895 | 71.0 | 2 |
| Acetylcholinesterase CHEMBL220 | IC50 | 6.64 | 6.55 | 230.0 | 2 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Butyrylcholinesterase | IC50 | = | 5.8 | nM | 8.24 | Inhibition of rat plasma BChE by Ellman's method | 20144867 |
| Acetylcholinesterase | IC50 | = | 29.9 | nM | 7.52 | Inhibition of rat brain AChE by Ellman's method | 20144867 |
| Cholinesterase | IC50 | = | 71.0 | nM | 7.15 | Inhibitory activity against Butyrylcholinesterase in plasma | 2202827 |
| Acetylcholinesterase | IC50 | = | 230.0 | nM | 6.64 | Inhibitory activity against Acetylcholinesterase in cortex | 2202827 |
| Cholinesterase | IC50 | = | 230.0 | nM | 6.64 | Inhibitory activity against Butyrylcholinesterase in cortex | 2202827 |
| Acetylcholinesterase | IC50 | = | 350.0 | nM | 6.46 | Inhibitory activity against Acetylcholinesterase in erythrocyte | 2202827 |
| Acetylcholinesterase | IC50 | = | 1700.0 | nM | 5.77 | Inhibitory activity against Acetylcholinesterase in electric eel | 2202827 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2202827 | 10.1021/jm00171a001 | Acetylcholinesterase | 3 |
| 2202827 | 10.1021/jm00171a001 | Cholinesterase | 2 |
| 20144867 | 10.1016/j.bmcl.2010.01.097 | Acetylcholinesterase | 1 |
| 20144867 | 10.1016/j.bmcl.2010.01.097 | Butyrylcholinesterase | 1 |
| 20144867 | 10.1016/j.bmcl.2010.01.097 | Acetylcholinesterase and butyrylcholinesterase (AChE and BChE) | 1 |
Data from ChEMBL 36 via Core Engine