Compound Detail
CHEMBL610242
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COc1cc2c(cc1OC)SC(C(=O)CCc1cc[n+](Cc3coc([N+](=O)[O-])c3)cc1)C2.[I-]
Basic Information
| ChEMBL ID | CHEMBL610242 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QGEMIHJGPCWGMY-UHFFFAOYSA-M |
| Parent Compound | CHEMBL362091 |
| Active Moiety | CHEMBL362091 |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
455.5
MW (Da)
3.76
ALogP
7
HBA
0
HBD
95.7
PSA (Ų)
0.28
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.35
Ki 1 meas. best 8.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 8.35 | 8.35 | 4.5 | 1 |
| Acetylcholinesterase CHEMBL220 | Ki | 8.35 | 8.35 | 4.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 4.5 | nM | 8.35 | Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay | 15481986 |
| Acetylcholinesterase | Ki | = | 4.467 | nM | 8.35 | Binding affinity towards Acetylcholinesterase | 15481986 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15481986 | 10.1021/jm049695v | Acetylcholinesterase | 2 |
Data from ChEMBL 36 via Core Engine