Compound Detail
CHEMBL173018
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC[N+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)Cc1ccccc1OC)Cc1ccccc1OC
Basic Information
| ChEMBL ID | CHEMBL173018 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VTTZSIFCKKPQTK-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
725.1
MW (Da)
8.72
ALogP
4
HBA
0
HBD
59.1
PSA (Ų)
0.06
QED
2
Ro5 Violations
29
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 7.96 | 7.94 | 11.0 | 4 |
| Cholinesterase CHEMBL1914 | IC50 | 5.85 | 5.85 | 1412.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 10.96 | nM | 7.96 | Inhibitory concentration of compound against acetylcholinesterase from human ery... | 12620072 |
| Acetylcholinesterase | IC50 | = | 10.96 | nM | 7.96 | Inhibitory concentration of compound against acetylcholinesterase from human ery... | 12620072 |
| Acetylcholinesterase | IC50 | = | 12.02 | nM | 7.92 | Inhibitory concentration against acetylcholinesterase from human erythrocytes | 12620072 |
| Acetylcholinesterase | IC50 | = | 12.02 | nM | 7.92 | Inhibitory concentration of compound against acetylcholinesterase from human ery... | 12620072 |
| Cholinesterase | IC50 | = | 1412.54 | nM | 5.85 | Inhibitory concentration against butyrylcholinesterase from human serum | 12620072 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12620072 | 10.1021/jm021055+ | Acetylcholinesterase | 4 |
| 12620072 | 10.1021/jm021055+ | Cholinesterase | 1 |
| 12620072 | 10.1021/jm021055+ | Cholinesterases; ACHE & BCHE | 1 |
| 12620072 | 10.1021/jm021055+ | Cavia porcellus | 1 |
| 12620072 | 10.1021/jm021055+ | ADMET | 1 |
| 12620072 | 10.1021/jm021055+ | Muscarinic acetylcholine receptor M2 | 1 |
Data from ChEMBL 36 via Core Engine