Compound Detail
CHEMBL521810
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O=C(/C=C/c1ccc(O)cc1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)NCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL521810 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KOTODFHYMWRZSO-PQZWGWRUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
425.4
MW (Da)
2.41
ALogP
7
HBA
2
HBD
103.3
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 7.14 | 7.14 | 73.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 4.22 | 4.22 | 60400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 73.0 | nM | 7.14 | Inhibition of human plasma BuchE by Ellman's method | 18817366 |
| Acetylcholinesterase | IC50 | = | 60400.0 | nM | 4.22 | Inhibition of electric eel AchE by Ellman's method | 18817366 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18817366 | 10.1021/jm800564y | Cholinesterase | 2 |
| 18817366 | 10.1021/jm800564y | Acetylcholinesterase | 2 |
| 18817366 | 10.1021/jm800564y | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine