Compound Detail
CHEMBL447441
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Basic Information
| ChEMBL ID | CHEMBL447441 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GHDICATYJWELDK-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
372.5
MW (Da)
3.49
ALogP
6
HBA
2
HBD
89.3
PSA (Ų)
0.36
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Butyrylcholinesterase CHEMBL5077 | IC50 | 7.88 | 7.88 | 13.3 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 7.67 | 7.67 | 21.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Butyrylcholinesterase | IC50 | = | 13.3 | nM | 7.88 | Inhibition of BuChE from equine serum | 19053746 |
| Acetylcholinesterase | IC50 | = | 21.6 | nM | 7.67 | Inhibition of Electric eel AChE | 19053746 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19053746 | 10.1021/jm801131a | Acetylcholinesterase | 1 |
| 19053746 | 10.1021/jm801131a | Butyrylcholinesterase | 1 |
| 19053746 | 10.1021/jm801131a | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine