Compound Detail
CHEMBL242906
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COc1cc2cc(-c3ccc(CN(C)Cc4ccc([N+](=O)[O-])cc4)cc3)c(=O)oc2cc1OC
Basic Information
| ChEMBL ID | CHEMBL242906 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LVQGJNIUNMKESA-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
460.5
MW (Da)
5.02
ALogP
7
HBA
0
HBD
95.0
PSA (Ų)
0.21
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 4.61 | 4.61 | 24600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 24600.0 | nM | 4.61 | Inhibition of human recombinant AChE | 17655212 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17655212 | 10.1021/jm070100g | Acetylcholinesterase | 1 |
| 17655212 | 10.1021/jm070100g | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine