Compound Detail
CHEMBL3343884
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Basic Information
| ChEMBL ID | CHEMBL3343884 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XEPUHYVPCYWYRB-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
477.6
MW (Da)
6.07
ALogP
4
HBA
3
HBD
82.7
PSA (Ų)
0.25
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 6.8 | 6.8 | 158.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 6.57 | 6.57 | 268.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 6.49 | 6.49 | 325.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 158.0 | nM | 6.8 | Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate... | 25282654 |
| Acetylcholinesterase | IC50 | = | 268.0 | nM | 6.57 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incu... | 25282654 |
| Acetylcholinesterase | IC50 | = | 325.0 | nM | 6.49 | Inhibition of human AChE using acetylthiocholine iodide as substrate incubated f... | 25282654 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25282654 | 10.1016/j.bmc.2014.08.035 | Acetylcholinesterase | 2 |
| 25282654 | 10.1016/j.bmc.2014.08.035 | No relevant target | 2 |
| 25282654 | 10.1016/j.bmc.2014.08.035 | Cholinesterase | 1 |
| 25282654 | 10.1016/j.bmc.2014.08.035 | Unchecked | 1 |
| 25282654 | 10.1016/j.bmc.2014.08.035 | Amyloid-beta precursor protein | 1 |
Data from ChEMBL 36 via Core Engine