Compound Detail
CHEMBL4280937
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C[N+](C)(CC#CCOc1ccon1)CCCCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
Basic Information
| ChEMBL ID | CHEMBL4280937 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MJMPSKTZRSUNBA-UHFFFAOYSA-L |
| Parent Compound | CHEMBL4302802 |
| Active Moiety | CHEMBL4302802 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
524.7
MW (Da)
4.24
ALogP
5
HBA
0
HBD
72.6
PSA (Ų)
0.14
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 5.1 | 5.1 | 7943.3 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 4.17 | 4.17 | 67608.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 7943.28 | nM | 5.1 | Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pre... | 30108847 |
| Acetylcholinesterase | IC50 | = | 67608.3 | nM | 4.17 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pret... | 30108847 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30108847 | 10.1039/C7MD00149E | Acetylcholinesterase | 2 |
| 30108847 | 10.1039/C7MD00149E | Cholinesterase | 2 |
| 30108847 | 10.1039/C7MD00149E | HepG2 | 1 |
| 30108847 | 10.1039/C7MD00149E | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine