Compound Detail
CHEMBL3416643
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Basic Information
| ChEMBL ID | CHEMBL3416643 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YYJRSQYLLCSWEQ-UNOMPAQXSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
339.4
MW (Da)
3.25
ALogP
5
HBA
0
HBD
48.0
PSA (Ų)
0.76
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 6.05 | 6.05 | 895.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.71 | 5.71 | 1970.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 4.59 | 4.59 | 25900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 895.0 | nM | 6.05 | Inhibition of human MAO-B using benzylamine as substrate incubated for 30 mins b... | 32920430 |
| Acetylcholinesterase | IC50 | = | 1970.0 | nM | 5.71 | Inhibition of electric eel AChE incubated for 15 mins using acetylcholine iodide... | 25768702 |
| Cholinesterase | IC50 | = | 25900.0 | nM | 4.59 | Inhibition of equine serum butyrylcholine esterase incubated for 15 mins using S... | 25768702 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25768702 | 10.1016/j.ejmech.2015.02.055 | Acetylcholinesterase | 1 |
| 25768702 | 10.1016/j.ejmech.2015.02.055 | Cholinesterase | 1 |
| 25768702 | 10.1016/j.ejmech.2015.02.055 | Unchecked | 1 |
| 32920430 | 10.1016/j.ejmech.2020.112650 | Amine oxidase [flavin-containing] B | 1 |
Data from ChEMBL 36 via Core Engine