Compound Detail
CHEMBL212111
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Basic Information
| ChEMBL ID | CHEMBL212111 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCZRUTJVTDTOAX-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
477.6
MW (Da)
5.55
ALogP
4
HBA
0
HBD
35.9
PSA (Ų)
0.55
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 5.97 | 5.97 | 1072.8 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.92 | 5.92 | 1210.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 1072.8 | nM | 5.97 | Inhibition of human serum AchE | 16735118 |
| Acetylcholinesterase | IC50 | = | 1210.2 | nM | 5.92 | Inhibition of electric eel AchE | 16735118 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16735118 | 10.1016/j.bmcl.2006.05.030 | Acetylcholinesterase | 3 |
| 16735118 | 10.1016/j.bmcl.2006.05.030 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine