Compound Detail
CHEMBL94059
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Basic Information
| ChEMBL ID | CHEMBL94059 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OXCFQBATIXKIPU-UHFFFAOYSA-N |
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
322.4
MW (Da)
4.12
ALogP
4
HBA
0
HBD
38.5
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.59
Ki 1 meas. best 5.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 5.59 | 5.585 | 2570.4 | 4 |
| Acetylcholinesterase CHEMBL220 | Ki | 5.59 | 5.59 | 2570.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 2582.26 | nM | 5.59 | Inhibition against Acetylcholinesterase (AChE) | 8558505 |
| Acetylcholinesterase | IC50 | = | 2570.4 | nM | 5.59 | Inhibition of human acetylcholinesterase | 21074294 |
| Acetylcholinesterase | Ki | = | 2570.4 | nM | 5.59 | Binding affinity towards Acetylcholinesterase | 15481986 |
| Acetylcholinesterase | IC50 | = | 2600.0 | nM | 5.58 | Evaluated for the in vitro inhibition of the Acetylcholinesterase (AChE) from hu... | 8064800 |
| Acetylcholinesterase | IC50 | = | 2600.0 | nM | 5.58 | Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay | 15481986 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15481986 | 10.1021/jm049695v | Acetylcholinesterase | 2 |
| 8558505 | 10.1021/jm950704x | Acetylcholinesterase | 1 |
| 8064800 | 10.1021/jm00043a012 | Acetylcholinesterase | 1 |
| 21074294 | 10.1016/j.ejmech.2010.10.009 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine