Compound Detail
CHEMBL4286736
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Basic Information
| ChEMBL ID | CHEMBL4286736 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BAJOYHCPUXVMBH-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
450.7
MW (Da)
5.67
ALogP
4
HBA
2
HBD
52.6
PSA (Ų)
0.53
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 5.61 | 5.61 | 2440.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 5.27 | 5.27 | 5380.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.19 | 5.19 | 6430.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.02 | 5.02 | 9610.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 4.38 | 4.38 | 41500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 2440.0 | nM | 5.61 | Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substra... | 30096650 |
| Cholinesterase | IC50 | = | 5380.0 | nM | 5.27 | Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate in... | 30096650 |
| Acetylcholinesterase | IC50 | = | 6430.0 | nM | 5.19 | Inhibition of electric eel AChE using acetylthiocholine chloride as substrate in... | 30096650 |
| Cholinesterase | IC50 | = | 9610.0 | nM | 5.02 | Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate inc... | 30096650 |
| Amine oxidase [flavin-containing] A | IC50 | = | 41500.0 | nM | 4.38 | Inhibition of human MAO-A using p-tyramine as substrate incubated for 15 mins fo... | 30096650 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30096650 | 10.1016/j.ejmech.2018.08.005 | No relevant target | 3 |
| 30096650 | 10.1016/j.ejmech.2018.08.005 | Cholinesterase | 2 |
| 30096650 | 10.1016/j.ejmech.2018.08.005 | Acetylcholinesterase | 2 |
| 30096650 | 10.1016/j.ejmech.2018.08.005 | Unchecked | 1 |
| 30096650 | 10.1016/j.ejmech.2018.08.005 | Amine oxidase [flavin-containing] A | 1 |
| 30096650 | 10.1016/j.ejmech.2018.08.005 | Amine oxidase [flavin-containing] B | 1 |
Data from ChEMBL 36 via Core Engine