Compound Detail
CHEMBL490866
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COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[N+](CCCCCCCCN1C(=O)c3ccccc3C1=O)=C2
Basic Information
| ChEMBL ID | CHEMBL490866 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VLGAHTYYCHWLNI-BHRZLAGCSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
529.7
MW (Da)
4.49
ALogP
5
HBA
1
HBD
79.1
PSA (Ų)
0.21
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4780 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 4.0 | nM | 8.4 | Inhibition of Torpedo californica AChE | 18479118 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18479118 | 10.1021/jm701253t | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine