Compound Detail
CHEMBL3321877
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Basic Information
| ChEMBL ID | CHEMBL3321877 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CIHXFRDDFGQHHD-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
292.4
MW (Da)
2.74
ALogP
4
HBA
0
HBD
42.0
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Butyrylcholinesterase CHEMBL3403 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Acetylcholinesterase CHEMBL3199 | IC50 | 6.18 | 6.18 | 660.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Butyrylcholinesterase | IC50 | = | 10.0 | nM | 8.0 | Inhibition of BChE in rat serum using butyrylthiocholine iodide substrate incuba... | 25082512 |
| Acetylcholinesterase | IC50 | = | 660.0 | nM | 6.18 | Inhibition of AChE in rat cortex homogenates using acetylthiocholine iodide subs... | 25082512 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25082512 | 10.1016/j.bmc.2014.07.009 | Butyrylcholinesterase | 2 |
| 25082512 | 10.1016/j.bmc.2014.07.009 | Acetylcholinesterase | 1 |
| 25082512 | 10.1016/j.bmc.2014.07.009 | Amyloid-beta precursor protein | 1 |
Data from ChEMBL 36 via Core Engine