Compound Detail
CHEMBL5080963
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Basic Information
| ChEMBL ID | CHEMBL5080963 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTHVNZRSOYFOIJ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
377.3
MW (Da)
6.04
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.61
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.88 | 5.88 | 1330.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 5.46 | 5.46 | 3470.0 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 5.28 | 5.28 | 5260.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 1330.0 | nM | 5.88 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incu... | 34371131 |
| Cholinesterase | IC50 | = | 3470.0 | nM | 5.46 | Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate ... | 34371131 |
| No relevant target | IC50 | = | 5260.0 | nM | 5.28 | Antioxidant activity assessed as ABTS radical scavenging activity | 34371131 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34371131 | 10.1016/j.bmcl.2021.128306 | Acetylcholinesterase | 1 |
| 34371131 | 10.1016/j.bmcl.2021.128306 | Cholinesterase | 1 |
| 34371131 | 10.1016/j.bmcl.2021.128306 | Unchecked | 1 |
| 34371131 | 10.1016/j.bmcl.2021.128306 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine