Compound Detail
CHEMBL3120185
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CCOC(=O)c1ccc2nc(-c3ccc(C(=O)OC)cc3)c3c(c2c1)N(Cc1ccccc1)C(=O)CC3
Basic Information
| ChEMBL ID | CHEMBL3120185 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BUADFWCFPTYCHX-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
494.6
MW (Da)
5.34
ALogP
6
HBA
0
HBD
85.8
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 4.87 | 4.87 | 13600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 13600.0 | nM | 4.87 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... | 24389509 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24389509 | 10.1016/j.ejmech.2013.12.008 | Acetylcholinesterase | 3 |
| 24389509 | 10.1016/j.ejmech.2013.12.008 | ADMET | 1 |
| 24389509 | 10.1016/j.ejmech.2013.12.008 | Amyloid-beta precursor protein | 1 |
| 24389509 | 10.1016/j.ejmech.2013.12.008 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine