Compound Detail
CHEMBL493458
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O=C(Nc1ccc(Cl)c(Cl)c1)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL493458 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UOKROXDYAHCUKB-IRCOFANPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
379.1
MW (Da)
2.29
ALogP
7
HBA
1
HBD
109.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.0 | 5.0 | 9900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 9900.0 | nM | 5.0 | Inhibition of electric eel AchE by Ellman's method | 18817366 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18817366 | 10.1021/jm800564y | Acetylcholinesterase | 2 |
| 18817366 | 10.1021/jm800564y | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine