Compound Detail
CHEMBL225567
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Basic Information
| ChEMBL ID | CHEMBL225567 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CPLGYLJHIKGTTM-UHFFFAOYSA-N |
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
503.1
MW (Da)
6.97
ALogP
3
HBA
3
HBD
69.8
PSA (Ų)
0.19
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 10.7
Ki 1 meas. best 10.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | Ki | 10.85 | 10.85 | 0.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 10.7 | 8.0625 | 0.0 | 4 |
| Acetylcholinesterase CHEMBL4768 | IC50 | 10.7 | 10.7 | 0.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 0.014 | nM | 10.85 | Inhibition of human brain AchE | 16279781 |
| Acetylcholinesterase | IC50 | = | 0.02 | nM | 10.7 | Inhibition of AchE in bovine erythrocytes | 16279781 |
| Acetylcholinesterase | IC50 | = | 0.02 | nM | 10.7 | Inhibition of human AchE | 18181565 |
| Acetylcholinesterase | IC50 | = | 0.07 | nM | 10.15 | Inhibition of human brain AchE | 16279781 |
| Cholinesterase | IC50 | = | 2.9 | nM | 8.54 | Inhibition of human serum BChE | 16279781 |
| Acetylcholinesterase | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of human AChE-induced beta amyloid peptide(1-40) aggregation by thiof... | 16279781 |
| Acetylcholinesterase | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of human AchE-induced amyloid beta aggregation | 18181565 |
| Unchecked | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of amyloid beta aggregation at 100 uM | 18181565 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16279781 | 10.1021/jm0503289 | Acetylcholinesterase | 6 |
| 18181565 | 10.1021/jm7009364 | Acetylcholinesterase | 2 |
| 16279781 | 10.1021/jm0503289 | Cholinesterase | 1 |
| 16279781 | 10.1021/jm0503289 | Unchecked | 1 |
| 16279781 | 10.1021/jm0503289 | Cholinesterases; ACHE & BCHE | 1 |
| 18181565 | 10.1021/jm7009364 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine