Compound Detail
CHEMBL329231
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Basic Information
| ChEMBL ID | CHEMBL329231 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UQBAAIYCOXDDQQ-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
389.5
MW (Da)
4.56
ALogP
4
HBA
1
HBD
58.4
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.24
Ki 1 meas. best 9.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 9.24 | 9.24 | 0.6 | 4 |
| Acetylcholinesterase CHEMBL220 | Ki | 9.24 | 9.24 | 0.6 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 0.57 | nM | 9.24 | In vitro inhibition of Acetylcholinesterase from human erythrocytes | 7636841 |
| Acetylcholinesterase | IC50 | = | 0.57 | nM | 9.24 | Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay | 15481986 |
| Acetylcholinesterase | IC50 | = | 0.57 | nM | 9.24 | Inhibition of AChE | 20053484 |
| Acetylcholinesterase | IC50 | = | 0.5754 | nM | 9.24 | Inhibition of human acetylcholinesterase | 21074294 |
| Acetylcholinesterase | Ki | = | 0.5754 | nM | 9.24 | Binding affinity towards Acetylcholinesterase | 15481986 |
| Cholinesterase | IC50 | = | 4000.0 | nM | 5.4 | In vitro inhibition of Butyrylcholinesterase from human erythrocytes | 7636841 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15481986 | 10.1021/jm049695v | Acetylcholinesterase | 2 |
| 7636841 | 10.1021/jm00015a002 | Acetylcholinesterase | 1 |
| 7636841 | 10.1021/jm00015a002 | Cholinesterase | 1 |
| 7636841 | 10.1021/jm00015a002 | Unchecked | 1 |
| 20053484 | 10.1016/j.ejmech.2009.12.038 | Acetylcholinesterase | 1 |
| 21074294 | 10.1016/j.ejmech.2010.10.009 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine