Compound Detail
CHEMBL3901082
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Basic Information
| ChEMBL ID | CHEMBL3901082 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PPPLUJWSLKUDBO-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
424.6
MW (Da)
4.18
ALogP
5
HBA
1
HBD
63.4
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 4.99 | 4.99 | 10200.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 4.19 | 4.19 | 64200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 30.0 | nM | 7.52 | Inhibition of human recombinant BuChE expressed in HEK293 cells using S-butyrylt... | 26471320 |
| Amine oxidase [flavin-containing] A | IC50 | = | 10200.0 | nM | 4.99 | Inhibition of human recombinant MAOA using p-tyramine as substrate preincubated ... | 26471320 |
| Acetylcholinesterase | IC50 | = | 64200.0 | nM | 4.19 | Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthioc... | 26471320 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26471320 | 10.1016/j.ejmech.2015.10.001 | Unchecked | 2 |
| 26471320 | 10.1016/j.ejmech.2015.10.001 | Amine oxidase [flavin-containing] A | 1 |
| 26471320 | 10.1016/j.ejmech.2015.10.001 | Amine oxidase [flavin-containing] B | 1 |
| 26471320 | 10.1016/j.ejmech.2015.10.001 | Acetylcholinesterase | 1 |
| 26471320 | 10.1016/j.ejmech.2015.10.001 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine