Compound Detail
CHEMBL2296117
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CCOc1ccc(N(Cc2ccccc2)C(=O)/C=C/C(=O)N(Cc2ccccc2)c2ccc(OCC)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL2296117 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZWDVATNLINUDEM-WCWDXBQESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
534.7
MW (Da)
6.81
ALogP
4
HBA
0
HBD
59.1
PSA (Ų)
0.19
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 4.45 | 4.45 | 35900.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 4.36 | 4.36 | 44030.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 35900.0 | nM | 4.45 | Inhibition of Electrophorus electricus (electric eel) AChE using acetylthiocholi... | - |
| Cholinesterase | IC50 | = | 44030.0 | nM | 4.36 | Inhibition of BCHE in Equus caballus (horse) serum using butyrylthiocholine iodi... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1007/s00044-013-0493-8 | Acetylcholinesterase | 2 |
| - | 10.1007/s00044-013-0493-8 | Unchecked | 1 |
| - | 10.1007/s00044-013-0493-8 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine