Compound Detail
CHEMBL2393110
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Cc1cccc(Nc2ccccc2C(=O)NCCCC(=O)NCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
Basic Information
| ChEMBL ID | CHEMBL2393110 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PNWRLRLEZRJJMK-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
640.3
MW (Da)
8.43
ALogP
5
HBA
4
HBD
95.2
PSA (Ų)
0.10
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 7.81 | 7.595 | 15.6 | 2 |
| Acetylcholinesterase CHEMBL4780 | IC50 | 7.81 | 7.595 | 15.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 15.6 | nM | 7.81 | Inhibition of electric eel AChE preincubated for 30 mins prior to horseradish pe... | 23535563 |
| Acetylcholinesterase | IC50 | = | 15.6 | nM | 7.81 | Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as subst... | - |
| Acetylcholinesterase | IC50 | = | 41.7 | nM | 7.38 | Inhibition of electric eel AChE using acetylthiocholine as substrate preincubate... | 23535563 |
| Acetylcholinesterase | IC50 | = | 41.7 | nM | 7.38 | Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as subst... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23535563 | 10.1016/j.bmc.2013.02.047 | Acetylcholinesterase | 2 |
| - | 10.1039/C0MD00256A | Acetylcholinesterase | 2 |
Data from ChEMBL 36 via Core Engine