Compound Detail
CHEMBL596457
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C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/c1ccccc1OS(=O)(=O)[O-])c1ccc(=O)[nH]c1C2.[Na+]
Basic Information
| ChEMBL ID | CHEMBL596457 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KPNYSVLUPYKLLI-LYLGUZLPSA-M |
| Parent Compound | CHEMBL1208428 |
| Active Moiety | CHEMBL1208428 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
426.5
MW (Da)
3.34
ALogP
5
HBA
2
HBD
108.8
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4780 | IC50 | 7.74 | 7.74 | 18.2 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 7.39 | 7.39 | 41.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 18.2 | nM | 7.74 | Inhibition of Torpedo california AChE by Ellman's method | 19726199 |
| Acetylcholinesterase | IC50 | = | 41.0 | nM | 7.39 | Inhibition of human AChE by Ellman's method | 19726199 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19726199 | 10.1016/j.bmc.2009.08.017 | Acetylcholinesterase | 10 |
Data from ChEMBL 36 via Core Engine