Compound Detail
CHEMBL4476091
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Basic Information
| ChEMBL ID | CHEMBL4476091 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RDXMXMFYYIGFGR-NTCAYCPXSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
393.5
MW (Da)
5.32
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.32
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 4.91 | 4.91 | 12300.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 4.9 | 4.9 | 12700.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 4.8 | 4.8 | 15800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 3200.0 | nM | 5.5 | Inhibition of human AChE using acetylthiocholine iodide as substrate after 15 mi... | 31581002 |
| Acetylcholinesterase | IC50 | = | 4200.0 | nM | 5.38 | Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate afte... | 31581002 |
| Cholinesterase | IC50 | = | 12300.0 | nM | 4.91 | Inhibition of equine butyrylcholinesterase using butyrylthiocholine iodide as su... | 31581002 |
| Amine oxidase [flavin-containing] B | IC50 | = | 12700.0 | nM | 4.9 | Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI inse... | 31581002 |
| Cholinesterase | IC50 | = | 15800.0 | nM | 4.8 | Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated... | 31581002 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31581002 | 10.1016/j.ejmech.2019.111737 | Acetylcholinesterase | 2 |
| 31581002 | 10.1016/j.ejmech.2019.111737 | Cholinesterase | 2 |
| 31581002 | 10.1016/j.ejmech.2019.111737 | Unchecked | 1 |
| 31581002 | 10.1016/j.ejmech.2019.111737 | Amine oxidase [flavin-containing] B | 1 |
| 31581002 | 10.1016/j.ejmech.2019.111737 | Amine oxidase [flavin-containing] A | 1 |
Data from ChEMBL 36 via Core Engine