Compound Detail
CHEMBL5190569
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Basic Information
| ChEMBL ID | CHEMBL5190569 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JYQOQNLXJDCXHD-YCRREMRBSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
362.3
MW (Da)
4.64
ALogP
5
HBA
1
HBD
68.4
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 10.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 10.17 | 10.17 | 0.1 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 6.59 | 6.59 | 255.0 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 6.59 | 6.59 | 255.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 0.068 | nM | 10.17 | Inhibition of AChE (unknown origin) | 33984802 |
| Cholinesterase | IC50 | = | 255.0 | nM | 6.59 | Inhibition of human BuchE using butyrylthiocholine iodide as substrate by Ellman... | 33662757 |
| Beta-secretase 1 | IC50 | = | 255.0 | nM | 6.59 | Inhibition of human BACE-1 by FRET-based fluorometric assay | 33662757 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33662757 | 10.1016/j.ejmech.2021.113278 | Acetylcholinesterase | 1 |
| 33662757 | 10.1016/j.ejmech.2021.113278 | Cholinesterase | 1 |
| 33662757 | 10.1016/j.ejmech.2021.113278 | SH-SY5Y | 1 |
| 33662757 | 10.1016/j.ejmech.2021.113278 | Beta-secretase 1 | 1 |
| 33984802 | 10.1016/j.ejmech.2021.113492 | Acetylcholinesterase | 1 |
| 33984802 | 10.1016/j.ejmech.2021.113492 | Beta-secretase 1 | 1 |
Data from ChEMBL 36 via Core Engine