Compound Detail
CHEMBL4281409
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C[N+](C)(CC#CCOC1=NOCC1)CCCCCCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
Basic Information
| ChEMBL ID | CHEMBL4281409 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CBNXHNDGPYOKEJ-UHFFFAOYSA-L |
| Parent Compound | CHEMBL4302698 |
| Active Moiety | CHEMBL4302698 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
554.8
MW (Da)
4.70
ALogP
5
HBA
0
HBD
68.2
PSA (Ų)
0.12
QED
1
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 5.71 | 5.71 | 1949.8 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 5.37 | 5.37 | 4265.8 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.26 | 5.26 | 5495.4 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 4.88 | 4.88 | 13182.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 1949.84 | nM | 5.71 | Inhibition of human serum BChE using butyrylthiocholine iodide as substrate pret... | 30108847 |
| Cholinesterase | IC50 | = | 4265.8 | nM | 5.37 | Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pre... | 30108847 |
| Acetylcholinesterase | IC50 | = | 5495.41 | nM | 5.26 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pret... | 30108847 |
| Acetylcholinesterase | IC50 | = | 13182.57 | nM | 4.88 | Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthioc... | 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