Compound Detail
CHEMBL75729
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Basic Information
| ChEMBL ID | CHEMBL75729 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SUYCPJVAABOKNP-UNMCSNQZSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
365.5
MW (Da)
3.39
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.90
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 8.7 | 8.425 | 2.0 | 2 |
| Cholinesterase CHEMBL2528 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 6.82 | 6.74 | 150.0 | 2 |
| Acetylcholinesterase CHEMBL3198 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 2.0 | nM | 8.7 | Inhibitory activity against Butyrylcholinesterase in plasma | 2202827 |
| Cholinesterase | IC50 | = | 7.0 | nM | 8.15 | Inhibitory activity against Butyrylcholinesterase in cortex | 2202827 |
| Cholinesterase | IC50 | = | 10.0 | nM | 8.0 | Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric meth... | 20137941 |
| Acetylcholinesterase | IC50 | = | 150.0 | nM | 6.82 | Inhibitory activity against Acetylcholinesterase in cortex | 2202827 |
| Acetylcholinesterase | IC50 | = | 170.0 | nM | 6.77 | Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric meth... | 20137941 |
| Acetylcholinesterase | IC50 | = | 220.0 | nM | 6.66 | Inhibitory activity against Acetylcholinesterase in erythrocyte | 2202827 |
| Acetylcholinesterase | IC50 | = | 1000.0 | nM | 6.0 | 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 |
| 20137941 | 10.1016/j.bmcl.2010.01.035 | Acetylcholinesterase | 1 |
| 20137941 | 10.1016/j.bmcl.2010.01.035 | Cholinesterase | 1 |
| 20137941 | 10.1016/j.bmcl.2010.01.035 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine