Compound Detail
CHEMBL3323046
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Basic Information
| ChEMBL ID | CHEMBL3323046 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PFYRGBJRPBPVMS-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
403.5
MW (Da)
4.26
ALogP
5
HBA
0
HBD
47.4
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 7.24 | 7.24 | 57.0 | 2 |
| Acetylcholinesterase CHEMBL220 | IC50 | 6.27 | 6.27 | 534.6 | 2 |
| Cholinesterase CHEMBL5763 | IC50 | 5.57 | 5.57 | 2670.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 57.1 | nM | 7.24 | Inhibition of electric eel AChE | 25047936 |
| Acetylcholinesterase | IC50 | = | 57.02 | nM | 7.24 | Inhibition of electric eel AChE | 25047936 |
| Acetylcholinesterase | IC50 | = | 534.56 | nM | 6.27 | Inhibition of human AChE | 25047936 |
| Acetylcholinesterase | IC50 | = | 535.0 | nM | 6.27 | Inhibition of human AChE | 25047936 |
| Cholinesterase | IC50 | = | 2670.0 | nM | 5.57 | Inhibition of equine serum BChE | 25047936 |
| Cholinesterase | IC50 | = | 2673.01 | nM | 5.57 | Inhibition of equine serum BChE | 25047936 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25047936 | 10.1016/j.bmc.2014.06.045 | Acetylcholinesterase | 4 |
| 25047936 | 10.1016/j.bmc.2014.06.045 | Unchecked | 2 |
| 25047936 | 10.1016/j.bmc.2014.06.045 | Cholinesterase | 2 |
Data from ChEMBL 36 via Core Engine