Compound Detail
CHEMBL2297277
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Basic Information
| ChEMBL ID | CHEMBL2297277 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CGAAHNXTXSLXAJ-VIZOYTHASA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
422.5
MW (Da)
5.52
ALogP
6
HBA
4
HBD
111.1
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.79
Ki 1 meas. best 5.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | Ki | 5.51 | 5.51 | 3100.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 4.79 | 4.79 | 16210.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 4.79 | 4.79 | 16210.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 3100.0 | nM | 5.51 | Inhibition of AChE (unknown origin) | - |
| Cholinesterase | IC50 | = | 16210.0 | nM | 4.79 | Inhibition of BuChE (unknown origin) | - |
| Acetylcholinesterase | IC50 | = | 16210.0 | nM | 4.79 | Inhibition of AChE (unknown origin) | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1007/s00044-012-0353-y | Acetylcholinesterase | 2 |
| - | 10.1007/s00044-012-0353-y | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine