Compound Detail
CHEMBL4454906
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Basic Information
| ChEMBL ID | CHEMBL4454906 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXLQQCOCUUYTIW-HMMYKYKNSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
510.7
MW (Da)
6.29
ALogP
6
HBA
1
HBD
62.2
PSA (Ų)
0.14
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 6.18 | 6.18 | 660.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 4.98 | 4.98 | 10500.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 4.73 | 4.73 | 18500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 660.0 | nM | 6.18 | Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI inse... | 31581002 |
| Acetylcholinesterase | IC50 | = | 2700.0 | nM | 5.57 | Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate afte... | 31581002 |
| Amine oxidase [flavin-containing] A | IC50 | = | 10500.0 | nM | 4.98 | Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI inse... | 31581002 |
| Cholinesterase | IC50 | = | 18500.0 | nM | 4.73 | Inhibition of equine butyrylcholinesterase using butyrylthiocholine iodide as su... | 31581002 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31581002 | 10.1016/j.ejmech.2019.111737 | Unchecked | 4 |
| 31581002 | 10.1016/j.ejmech.2019.111737 | Acetylcholinesterase | 1 |
| 31581002 | 10.1016/j.ejmech.2019.111737 | Cholinesterase | 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 |
| 31581002 | 10.1016/j.ejmech.2019.111737 | No relevant target | 1 |
| 31581002 | 10.1016/j.ejmech.2019.111737 | Amyloid-beta precursor protein | 1 |
Data from ChEMBL 36 via Core Engine