Compound Detail
CHEMBL545317
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Basic Information
| ChEMBL ID | CHEMBL545317 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WGOKOSMDAWSPBT-UHFFFAOYSA-N |
| Parent Compound | CHEMBL172409 |
| Active Moiety | CHEMBL172409 |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
393.5
MW (Da)
4.75
ALogP
4
HBA
0
HBD
38.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.73
IC50 1 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4780 | Ki | 7.73 | 7.5433 | 18.7 | 3 |
| Acetylcholinesterase CHEMBL3198 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 18.7 | nM | 7.73 | Inhibitory activity was calculated for the model Acetylcholinesterase (Expt-1) | 8893840 |
| Acetylcholinesterase | Ki | = | 27.0 | nM | 7.57 | Inhibitory activity against Acetylcholinesterase | 8893840 |
| Acetylcholinesterase | IC50 | = | 30.0 | nM | 7.52 | Inhibitory activity against acetylcholinesterase | 7490731 |
| Acetylcholinesterase | Ki | = | 47.0 | nM | 7.33 | Inhibitory activity was calculated for the model Acetylcholinesterase (Expt-2) | 8893840 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8893840 | 10.1021/jm950596e | Acetylcholinesterase | 3 |
| 7490731 | 10.1021/jm00024a009 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine