Compound Detail
CHEMBL128202
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Basic Information
| ChEMBL ID | CHEMBL128202 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXQCOCVRUGEICR-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
460.5
MW (Da)
4.96
ALogP
6
HBA
1
HBD
81.0
PSA (Ų)
0.28
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 9.25 | 9.25 | 0.6 | 2 |
| Acetylcholinesterase CHEMBL3199 | IC50 | 9.25 | 8.825 | 0.6 | 2 |
| Butyrylcholinesterase CHEMBL3403 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 0.56 | nM | 9.25 | Inhibition of rat acetylcholinesterase (AChE) | 9767635 |
| Acetylcholinesterase | IC50 | = | 0.56 | nM | 9.25 | Inhibition of AChE | 20053484 |
| Acetylcholinesterase | IC50 | = | 0.56 | nM | 9.25 | Inhibition of acetylcholinesterase (unknown origin) | - |
| Acetylcholinesterase | IC50 | = | 4.0 | nM | 8.4 | Inhibitory concentration against rat brain acetylcholinesterase AChE | 9767635 |
| Butyrylcholinesterase | IC50 | = | 21.0 | nM | 7.68 | 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 |
| - | 10.1007/s00044-010-9373-7 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine