Compound Detail
CHEMBL4285779
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Basic Information
| ChEMBL ID | CHEMBL4285779 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MYWJWRCXIVJIOX-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
420.5
MW (Da)
3.83
ALogP
5
HBA
1
HBD
71.8
PSA (Ų)
0.63
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.0 | 5.0 | 9900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 33.0 | nM | 7.48 | Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthioc... | 30025348 |
| Cholinesterase | IC50 | = | 9900.0 | nM | 5.0 | Inhibition of human serum BuChE using butyrylthiocholine as substrate pretreated... | 30025348 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30025348 | 10.1016/j.ejmech.2018.07.026 | No relevant target | 2 |
| 30025348 | 10.1016/j.ejmech.2018.07.026 | Polyunsaturated fatty acid 5-lipoxygenase | 2 |
| 30025348 | 10.1016/j.ejmech.2018.07.026 | Cholinesterase | 1 |
| 30025348 | 10.1016/j.ejmech.2018.07.026 | Acetylcholinesterase | 1 |
| 30025348 | 10.1016/j.ejmech.2018.07.026 | Unchecked | 1 |
| 30025348 | 10.1016/j.ejmech.2018.07.026 | Amine oxidase [flavin-containing] A | 1 |
| 30025348 | 10.1016/j.ejmech.2018.07.026 | Amine oxidase [flavin-containing] B | 1 |
Data from ChEMBL 36 via Core Engine