Compound Detail
CHEMBL3621333
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CC[N+]1(Cc2ccccc2[N+](=O)[O-])CCCCCn2c(C)cc(=O)n(c2=O)CCCCC[N+](CC)(Cc2ccccc2[N+](=O)[O-])Cc2ccc(cc2)C1.[Br-].[Br-]
Basic Information
| ChEMBL ID | CHEMBL3621333 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBUZKTHRTRGWLL-UHFFFAOYSA-L |
| Parent Compound | CHEMBL3623940 |
| Active Moiety | CHEMBL3623940 |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
726.9
MW (Da)
7.26
ALogP
8
HBA
0
HBD
130.3
PSA (Ų)
0.11
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.15
Ki 1 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Acetylcholinesterase CHEMBL220 | Ki | 7.3 | 7.3 | 50.1 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 7.0 | nM | 8.15 | Inhibition of AChE from human erythrocytes | - |
| Acetylcholinesterase | Ki | = | 50.12 | nM | 7.3 | Reversible inhibition of AChE from human erythrocytes by by Lineweaver-Burk plot | - |
| Cholinesterase | IC50 | = | 1200.0 | nM | 5.92 | 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 | Cholinesterase | 1 |
| - | 10.1039/C4MD00225C | Cholinesterases; ACHE & BCHE | 1 |
Data from ChEMBL 36 via Core Engine