Compound Detail
CHEMBL364545
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CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(c2)O/C(=C\c2cccc4ccccc24)C3=O)c1
Basic Information
| ChEMBL ID | CHEMBL364545 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WNFYHXIHRPVKKQ-XSVYLIDLSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
578.7
MW (Da)
7.64
ALogP
6
HBA
1
HBD
77.1
PSA (Ų)
0.13
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 8.68 | 6.6 | 2.1 | 3 |
| Cholinesterase CHEMBL1914 | IC50 | 4.4 | 4.4 | 40200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 2.09 | nM | 8.68 | Inhibition of AChE | 20053484 |
| Acetylcholinesterase | IC50 | = | 2760.0 | nM | 5.56 | Inhibition of recombinant human AChE | 15974596 |
| Acetylcholinesterase | IC50 | = | 2760.0 | nM | 5.56 | Inhibition of human AchE | 18181565 |
| Cholinesterase | IC50 | = | 40200.0 | nM | 4.4 | Inhibition of isolated human BuChE | 15974596 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15974596 | 10.1021/jm049515h | Acetylcholinesterase | 2 |
| 18181565 | 10.1021/jm7009364 | Acetylcholinesterase | 2 |
| 15974596 | 10.1021/jm049515h | Cholinesterase | 1 |
| 15974596 | 10.1021/jm049515h | Cholinesterases; ACHE & BCHE | 1 |
| 15974596 | 10.1021/jm049515h | No relevant target | 1 |
| 20053484 | 10.1016/j.ejmech.2009.12.038 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine