Compound Detail
CHEMBL172442
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CC[N+](C)(CCCCCCOCCCCCCCCOCCCCCC[N+](C)(CC)Cc1ccccc1OC)Cc1ccccc1OC
Basic Information
| ChEMBL ID | CHEMBL172442 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AZORUJDKIYXDQJ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
671.1
MW (Da)
9.83
ALogP
4
HBA
0
HBD
36.9
PSA (Ų)
0.06
QED
2
Ro5 Violations
31
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 7.11 | 7.11 | 77.6 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 6.12 | 6.12 | 758.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 77.62 | nM | 7.11 | Inhibitory concentration against acetylcholinesterase from human erythrocytes | 12620072 |
| Cholinesterase | IC50 | = | 758.58 | nM | 6.12 | Inhibitory concentration against butyrylcholinesterase from human serum | 12620072 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12620072 | 10.1021/jm021055+ | Muscarinic acetylcholine receptor M2 | 2 |
| 12620072 | 10.1021/jm021055+ | Acetylcholinesterase | 1 |
| 12620072 | 10.1021/jm021055+ | Cholinesterase | 1 |
| 12620072 | 10.1021/jm021055+ | Cholinesterases; ACHE & BCHE | 1 |
| 12620072 | 10.1021/jm021055+ | ADMET | 1 |
Data from ChEMBL 36 via Core Engine