Compound Detail
CHEMBL523005
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O=C(NCc1ccccc1)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1ccc(-c2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL523005 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GWAJAKWZRRYDDO-ZFFYZDHPSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
459.5
MW (Da)
3.97
ALogP
6
HBA
1
HBD
83.1
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 7.92 | 7.92 | 12.0 | 2 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 4.29 | 4.29 | 51600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 12.0 | nM | 7.92 | Inhibition of human plasma BuchE by Ellman's method | 18817366 |
| Cholinesterase | IC50 | = | 12.0 | nM | 7.92 | Inhibition of BuChE in human liver microsomes | 20067290 |
| Acetylcholinesterase | IC50 | = | 51600.0 | nM | 4.29 | 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 |
| 20067290 | 10.1021/jm9014845 | Cholinesterase | 2 |
| 18817366 | 10.1021/jm800564y | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine