Compound Detail
CHEMBL106891
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Basic Information
| ChEMBL ID | CHEMBL106891 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CRPBEXXXEBUOEC-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
348.4
MW (Da)
3.58
ALogP
3
HBA
0
HBD
40.6
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 7.88 | 7.88 | 13.2 | 1 |
| Acetylcholinesterase CHEMBL3198 | IC50 | 7.52 | 7.52 | 30.0 | 2 |
| Acetylcholinesterase CHEMBL3199 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 13.2 | nM | 7.88 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incu... | 38911155 |
| Acetylcholinesterase | IC50 | = | 29.99 | nM | 7.52 | Inhibition against Acetylcholinesterase (AChE) | 8558505 |
| Acetylcholinesterase | IC50 | = | 30.0 | nM | 7.52 | In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained f... | 1469686 |
| Acetylcholinesterase | IC50 | = | 30.0 | nM | 7.52 | Inhibition concentration against rat acetylcholinesterase | 7932538 |
| Acetylcholinesterase | IC50 | = | 80.0 | nM | 7.1 | Inhibition of AChE | 20053484 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8558505 | 10.1021/jm950704x | Acetylcholinesterase | 1 |
| 1469686 | 10.1021/jm00102a005 | Acetylcholinesterase | 1 |
| 7932538 | 10.1021/jm00045a020 | Acetylcholinesterase | 1 |
| 20053484 | 10.1016/j.ejmech.2009.12.038 | Acetylcholinesterase | 1 |
| 38911155 | 10.1039/d3md00635b | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine