Compound Detail
CHEMBL217521
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Basic Information
| ChEMBL ID | CHEMBL217521 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GIBJSDQKBFLJLP-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
377.9
MW (Da)
2.92
ALogP
4
HBA
1
HBD
76.3
PSA (Ų)
0.83
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4768 | IC50 | 6.52 | 6.2 | 304.0 | 2 |
| Cholinesterase CHEMBL1914 | IC50 | 5.04 | 5.04 | 9220.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 304.0 | nM | 6.52 | Inhibition of bovine erythrocyte AChE after 45 mins | 17154513 |
| Acetylcholinesterase | IC50 | = | 1317.0 | nM | 5.88 | Inhibition of bovine erythrocyte AChE | 17154513 |
| Cholinesterase | IC50 | = | 9220.0 | nM | 5.04 | Inhibition of human serum BChE | 17154513 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17154513 | 10.1021/jm060945c | Acetylcholinesterase | 3 |
| 17154513 | 10.1021/jm060945c | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine