Compound Detail
CHEMBL2413558
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Basic Information
| ChEMBL ID | CHEMBL2413558 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PYQMEKHFZSJYQR-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
337.5
MW (Da)
4.73
ALogP
3
HBA
1
HBD
41.1
PSA (Ų)
0.68
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.92 | 5.92 | 1190.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 5.39 | 5.39 | 4110.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 4.63 | 4.63 | 23420.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 1190.0 | nM | 5.92 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... | 23891231 |
| Cholinesterase | IC50 | = | 4110.0 | nM | 5.39 | Inhibition of horse serum BChE using acetylthiocholine iodide as substrate prein... | 23891231 |
| Acetylcholinesterase | IC50 | = | 23420.0 | nM | 4.63 | Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate... | 23891231 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23891231 | 10.1016/j.bmc.2013.06.065 | Acetylcholinesterase | 2 |
| 23891231 | 10.1016/j.bmc.2013.06.065 | Unchecked | 1 |
| 23891231 | 10.1016/j.bmc.2013.06.065 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine