Compound Detail
CHEMBL3970226
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Basic Information
| ChEMBL ID | CHEMBL3970226 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HCRUXWJAWJFAGF-LFIBNONCSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
372.5
MW (Da)
4.68
ALogP
3
HBA
2
HBD
52.6
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.31 | 5.31 | 4850.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 5.02 | 5.02 | 9500.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 4.54 | 4.54 | 29000.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 4.53 | 4.53 | 29700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 4850.0 | nM | 5.31 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... | 28800459 |
| Cholinesterase | IC50 | = | 9500.0 | nM | 5.02 | Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate p... | 28800459 |
| Amine oxidase [flavin-containing] B | IC50 | = | 29000.0 | nM | 4.54 | Inhibition of human recombinant MAOB using p-tyramine as substrate incubated for... | 27267007 |
| Amine oxidase [flavin-containing] A | IC50 | = | 29700.0 | nM | 4.53 | Inhibition of human recombinant MAOA using p-tyramine as substrate incubated for... | 27267007 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27267007 | 10.1016/j.ejmech.2016.05.055 | Acetylcholinesterase | 1 |
| 27267007 | 10.1016/j.ejmech.2016.05.055 | Cholinesterase | 1 |
| 27267007 | 10.1016/j.ejmech.2016.05.055 | Amine oxidase [flavin-containing] A | 1 |
| 27267007 | 10.1016/j.ejmech.2016.05.055 | Amine oxidase [flavin-containing] B | 1 |
| 27267007 | 10.1016/j.ejmech.2016.05.055 | No relevant target | 1 |
| 28800459 | 10.1016/j.ejmech.2017.07.077 | Acetylcholinesterase | 1 |
| 28800459 | 10.1016/j.ejmech.2017.07.077 | Cholinesterase | 1 |
| 28800459 | 10.1016/j.ejmech.2017.07.077 | Unchecked | 1 |
| 28800459 | 10.1016/j.ejmech.2017.07.077 | No relevant target | 1 |
| 28800459 | 10.1016/j.ejmech.2017.07.077 | Amyloid-beta precursor protein | 1 |
Data from ChEMBL 36 via Core Engine