Compound Detail
CHEMBL3621322
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CC[N+](CC)(CCCCCn1c(C)cc(=O)n(CCCCC[N+](CC)(CC)Cc2ccccc2[N+](=O)[O-])c1=O)Cc1ccccc1[N+](=O)[O-].[Br-].[Br-]
Basic Information
| ChEMBL ID | CHEMBL3621322 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KEYFTPUGOTWPLI-UHFFFAOYSA-L |
| Parent Compound | CHEMBL3623902 |
| Active Moiety | CHEMBL3623902 |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
680.9
MW (Da)
6.59
ALogP
8
HBA
0
HBD
130.3
PSA (Ų)
0.05
QED
2
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.85
Ki 1 meas. best 10.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | Ki | 10.1 | 10.1 | 0.1 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 9.85 | 9.85 | 0.1 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 0.08 | nM | 10.1 | Reversible inhibition of AChE from human erythrocytes by by Lineweaver-Burk plot | - |
| Acetylcholinesterase | IC50 | = | 0.14 | nM | 9.85 | Inhibition of AChE from human erythrocytes | - |
| Cholinesterase | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of BChE from human plasma | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C4MD00225C | Rattus norvegicus | 3 |
| - | 10.1039/C4MD00225C | Acetylcholinesterase | 2 |
| - | 10.1039/C4MD00225C | Cholinesterases; ACHE & BCHE | 1 |
| - | 10.1039/C4MD00225C | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine