Compound Detail
CHEMBL102226
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Basic Information
| ChEMBL ID | CHEMBL102226 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZYQHJUNKLPQIOL-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1179833 |
| Active Moiety | CHEMBL1179833 |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
262.4
MW (Da)
3.53
ALogP
3
HBA
0
HBD
26.3
PSA (Ų)
0.36
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.0
Ki 3 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4768 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Acetylcholinesterase CHEMBL4768 | Ki | 5.0 | 5.0 | 10000.0 | 1 |
| Acetylcholinesterase CHEMBL220 | Ki | 4.7 | 4.55 | 20000.0 | 2 |
| Acetylcholinesterase CHEMBL220 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of Acetylcholinesterase activity of calf forebrain | 9301662 |
| Acetylcholinesterase | Ki | = | 10000.0 | nM | 5.0 | Binding affinity against Acetylcholinesterase of purified calf forebrain (CFB) | 9301662 |
| Acetylcholinesterase | Ki | = | 20000.0 | nM | 4.7 | Binding affinity against Acetylcholinesterase of human RBC | 9301662 |
| Acetylcholinesterase | Ki | = | 40000.0 | nM | 4.4 | Binding affinity against Acetylcholinesterase of purified Octopus brain (OB) | 9301662 |
| Acetylcholinesterase | IC50 | = | 50000.0 | nM | 4.3 | Inhibition of Acetylcholinesterase from human red blood cells | 9301662 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9301662 | 10.1021/jm970141k | Acetylcholinesterase | 6 |
Data from ChEMBL 36 via Core Engine