Compound Detail
CHEMBL2299035
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COc1cc(OC)c2c(c1)OC(c1cc(OC)c(OC(=O)Nc3ccccc3)c([N+](=O)[O-])c1)CC2=O
Basic Information
| ChEMBL ID | CHEMBL2299035 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OEJZESWOHWQGAQ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
494.5
MW (Da)
4.94
ALogP
9
HBA
1
HBD
135.5
PSA (Ų)
0.36
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL3199 | IC50 | 7.74 | 7.74 | 18.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 18.2 | nM | 7.74 | Inhibition of AchE in Rattus norvegicus (rat) cortex homogenates by Ellman's met... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1007/s00044-012-0162-3 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine