Compound Detail
CHEMBL4286799
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Basic Information
| ChEMBL ID | CHEMBL4286799 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADKJHJNFROJLTD-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
390.5
MW (Da)
3.83
ALogP
4
HBA
1
HBD
62.5
PSA (Ų)
0.69
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.96
Ki 1 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | Ki | 7.24 | 7.24 | 57.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 5.81 | 5.81 | 1540.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.29 | 5.29 | 5090.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 4.7 | 4.7 | 20030.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 57.0 | nM | 7.24 | Inhibition of recombinant human AChE expressed in HEK293 cells using varying lev... | 30025348 |
| Acetylcholinesterase | IC50 | = | 110.0 | nM | 6.96 | Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthioc... | 30025348 |
| Acetylcholinesterase | IC50 | = | 310.0 | nM | 6.51 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... | 33479629 |
| Cholinesterase | IC50 | = | 1540.0 | nM | 5.81 | Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr... | 33479629 |
| Cholinesterase | IC50 | = | 5090.0 | nM | 5.29 | Inhibition of human serum BuChE using butyrylthiocholine as substrate pretreated... | 30025348 |
| Amine oxidase [flavin-containing] B | IC50 | = | 20030.0 | nM | 4.7 | Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated... | 33479629 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30025348 | 10.1016/j.ejmech.2018.07.026 | Acetylcholinesterase | 2 |
| 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 |
| 33479629 | 10.1039/c9md00441f | Unchecked | 2 |
| 30025348 | 10.1016/j.ejmech.2018.07.026 | Cholinesterase | 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 |
| 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