Compound Detail
CHEMBL4466686
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Basic Information
| ChEMBL ID | CHEMBL4466686 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NFCWFFSVKPHRMZ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
393.5
MW (Da)
3.88
ALogP
5
HBA
1
HBD
62.9
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 600.0 | nM | 6.22 | Inhibition of recombinant human MAO-B expressed in baculovirus infected insect c... | 30366255 |
| Acetylcholinesterase | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by E... | 30366255 |
| Amine oxidase [flavin-containing] A | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of recombinant human MAO-A expressed in baculovirus infected insect c... | 30366255 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30366255 | 10.1016/j.ejmech.2018.10.016 | Amine oxidase [flavin-containing] A | 1 |
| 30366255 | 10.1016/j.ejmech.2018.10.016 | Amine oxidase [flavin-containing] B | 1 |
| 30366255 | 10.1016/j.ejmech.2018.10.016 | Acetylcholinesterase | 1 |
| 30366255 | 10.1016/j.ejmech.2018.10.016 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine