Compound Detail
CHEMBL4749888
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Basic Information
| ChEMBL ID | CHEMBL4749888 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WWMJGNGNARFWEL-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
441.3
MW (Da)
3.95
ALogP
4
HBA
1
HBD
62.5
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.8 | 5.8 | 1570.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 5.03 | 5.03 | 9450.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 4.64 | 4.64 | 22820.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 1570.0 | nM | 5.8 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... | 33479629 |
| Cholinesterase | IC50 | = | 9450.0 | nM | 5.03 | Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr... | 33479629 |
| Amine oxidase [flavin-containing] B | IC50 | = | 22820.0 | nM | 4.64 | Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated... | 33479629 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33479629 | 10.1039/c9md00441f | Unchecked | 2 |
| 33479629 | 10.1039/c9md00441f | Acetylcholinesterase | 1 |
| 33479629 | 10.1039/c9md00441f | Cholinesterase | 1 |
| 33479629 | 10.1039/c9md00441f | Amine oxidase [flavin-containing] A | 1 |
| 33479629 | 10.1039/c9md00441f | Amine oxidase [flavin-containing] B | 1 |
Data from ChEMBL 36 via Core Engine