Compound Detail
CHEMBL606538
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C=CCOc1ccc(/C=N/[C@@]23CC(C)=C[C@@H](Cc4[nH]c(=O)ccc42)/C3=C\C)cc1
Basic Information
| ChEMBL ID | CHEMBL606538 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LKYZDGCATYBVIF-WIHQUOJNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
386.5
MW (Da)
4.72
ALogP
3
HBA
1
HBD
54.5
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4780 | IC50 | 7.86 | 7.86 | 13.9 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 13.9 | nM | 7.86 | Inhibition of Torpedo california AChE by Ellman's method | 19726199 |
| Acetylcholinesterase | IC50 | = | 31.0 | nM | 7.51 | Inhibition of human AChE by Ellman's method | 19726199 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19726199 | 10.1016/j.bmc.2009.08.017 | Acetylcholinesterase | 9 |
Data from ChEMBL 36 via Core Engine