Compound Detail
CHEMBL3621332
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CC[N+]1(Cc2ccccc2[N+](=O)[O-])CCCCCC[N+](CC)(Cc2ccccc2[N+](=O)[O-])CCCCCn2c(=O)cc(C)n(c2=O)CCCCC1.[Br-].[Br-]
Basic Information
| ChEMBL ID | CHEMBL3621332 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LIIDXMHNTHGIPD-UHFFFAOYSA-L |
| Parent Compound | CHEMBL3623937 |
| Active Moiety | CHEMBL3623937 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
706.9
MW (Da)
7.12
ALogP
8
HBA
0
HBD
130.3
PSA (Ų)
0.14
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 7.23 | 7.23 | 59.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.04 | 5.04 | 9200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 59.0 | nM | 7.23 | Inhibition of AChE from human erythrocytes | - |
| Cholinesterase | IC50 | = | 9200.0 | nM | 5.04 | Inhibition of BChE from human plasma | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C4MD00225C | Cholinesterase | 1 |
| - | 10.1039/C4MD00225C | Acetylcholinesterase | 1 |
| - | 10.1039/C4MD00225C | Cholinesterases; ACHE & BCHE | 1 |
Data from ChEMBL 36 via Core Engine