Compound Detail
CHEMBL131827
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Basic Information
| ChEMBL ID | CHEMBL131827 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTBGNSLILYZHOK-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
447.5
MW (Da)
3.96
ALogP
7
HBA
1
HBD
93.9
PSA (Ų)
0.32
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| Acetylcholinesterase CHEMBL3199 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| Butyrylcholinesterase CHEMBL3403 | IC50 | 7.12 | 7.12 | 76.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 1.1 | nM | 8.96 | Inhibition of rat acetylcholinesterase (AChE) | 9767635 |
| Acetylcholinesterase | IC50 | = | 1.1 | nM | 8.96 | Inhibition of AChE | 20053484 |
| Butyrylcholinesterase | IC50 | = | 76.0 | nM | 7.12 | Inhibition of isolated Butyrylcholinesterase (BuChE ) | 9767635 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9767635 | 10.1021/jm9810046 | Acetylcholinesterase | 2 |
| 9767635 | 10.1021/jm9810046 | Butyrylcholinesterase | 1 |
| 9767635 | 10.1021/jm9810046 | Cholinesterases; ACHE & BCHE | 1 |
| 20053484 | 10.1016/j.ejmech.2009.12.038 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine