Compound Detail
CHEMBL254016
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CCN(CCCCCC(=O)N1CCC(C2CCN(C(=O)CCCCCN(CC)Cc3ccccc3OC)CC2)CC1)Cc1ccccc1OC
Basic Information
| ChEMBL ID | CHEMBL254016 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZKOHODJSCICEFD-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
691.0
MW (Da)
7.65
ALogP
6
HBA
0
HBD
65.6
PSA (Ų)
0.13
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 8.48 | 8.48 | 3.3 | 2 |
| Cholinesterase CHEMBL1914 | IC50 | 5.07 | 5.07 | 8490.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 3.3 | nM | 8.48 | Inhibition of human AchE | 18181565 |
| Acetylcholinesterase | IC50 | = | 3.32 | nM | 8.48 | Inhibition of human recombinant AChE by Ellman's assay | 18954037 |
| Cholinesterase | IC50 | = | 8490.0 | nM | 5.07 | Inhibition of human serum BChE by Ellman's assay | 18954037 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18181565 | 10.1021/jm7009364 | Acetylcholinesterase | 2 |
| 18954037 | 10.1021/jm8009684 | Acetylcholinesterase | 2 |
| 18181565 | 10.1021/jm7009364 | Muscarinic acetylcholine receptor M2 | 1 |
| 18954037 | 10.1021/jm8009684 | Amyloid-beta precursor protein | 1 |
| 18954037 | 10.1021/jm8009684 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine