Compound Detail
CHEMBL2058985
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Basic Information
| ChEMBL ID | CHEMBL2058985 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LNAQEZNMYFJOGH-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
377.4
MW (Da)
3.75
ALogP
4
HBA
1
HBD
61.9
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL3199 | IC50 | 5.33 | 5.33 | 4730.0 | 1 |
| Butyrylcholinesterase CHEMBL3403 | IC50 | 4.18 | 4.18 | 65300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 4730.0 | nM | 5.33 | Inhibition of AChE in Wistar rat brain homogenate using acetylthiocholine iodide... | 22831800 |
| Butyrylcholinesterase | IC50 | = | 65300.0 | nM | 4.18 | Inhibition of BuChE in Wistar rat plasma using acetylthiocholine iodide as subst... | 22831800 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22831800 | 10.1016/j.bmc.2012.06.048 | Acetylcholinesterase | 2 |
| 22831800 | 10.1016/j.bmc.2012.06.048 | Butyrylcholinesterase | 2 |
| 22831800 | 10.1016/j.bmc.2012.06.048 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine