Compound Detail
CHEMBL3416505
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Basic Information
| ChEMBL ID | CHEMBL3416505 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FXOCHMBJFMOLDJ-QTCZRQAZSA-N |
| Parent Compound | CHEMBL3546855 |
| Active Moiety | CHEMBL3546855 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
393.5
MW (Da)
4.31
ALogP
5
HBA
1
HBD
59.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.62 | 5.62 | 2380.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 4.56 | 4.56 | 27370.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 2380.0 | nM | 5.62 | Inhibition of electric eel AChE pre-incubated for 3 mins before acetylthiocholin... | 25969170 |
| Cholinesterase | IC50 | = | 27370.0 | nM | 4.56 | Inhibition of equine serum BuChE pre-incubated for 3 mins before butyrylthiochol... | 25969170 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25969170 | 10.1016/j.ejmech.2015.04.055 | Cholinesterase | 1 |
| 25969170 | 10.1016/j.ejmech.2015.04.055 | Acetylcholinesterase | 1 |
| 25969170 | 10.1016/j.ejmech.2015.04.055 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine