Compound Detail
CHEMBL1819177
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Clc1ccc2c(NCCCCCCCNc3c4c(nc5cc(Cl)ccc35)-c3ccccc3C4)c3c(nc2c1)CCCC3
Basic Information
| ChEMBL ID | CHEMBL1819177 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QUXSCHHIUKJGMX-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
595.6
MW (Da)
10.01
ALogP
4
HBA
2
HBD
49.8
PSA (Ų)
0.15
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 7.92 | 7.92 | 12.1 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.78 | 5.78 | 1660.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 12.1 | nM | 7.92 | Inhibition of human serum recombinant AChE using acetylthiocholine iodide as sub... | 21798635 |
| Cholinesterase | IC50 | = | 1660.0 | nM | 5.78 | Inhibition of human serum recombinant BChE using butyrylthiocholine iodide as su... | 21798635 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21798635 | 10.1016/j.ejmech.2011.07.004 | Acetylcholinesterase | 2 |
| 21798635 | 10.1016/j.ejmech.2011.07.004 | Cholinesterase | 1 |
| 21798635 | 10.1016/j.ejmech.2011.07.004 | Unchecked | 1 |
| 21798635 | 10.1016/j.ejmech.2011.07.004 | Beta-secretase 1 | 1 |
Data from ChEMBL 36 via Core Engine