Compound Detail
CHEMBL5440753
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Br.CC[N+](CC)(CCCCCn1c(=O)cc(C)n(CCCCCn2c(C)cc(=O)n(C)c2=O)c1=O)Cc1ccccc1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL5440753 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZNQGAMOXHUQUQF-UHFFFAOYSA-N |
| Parent Compound | CHEMBL5500251 |
| Active Moiety | CHEMBL5500251 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
611.8
MW (Da)
3.49
ALogP
10
HBA
0
HBD
131.1
PSA (Ų)
0.10
QED
1
Ro5 Violations
17
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 0.4 | nM | 9.4 | Inhibition of human AChE using acetylthiocholine as substrate preincubated for 5... | 36462442 |
| Cholinesterase | IC50 | = | 40000.0 | nM | 4.4 | Inhibition of human BChE using butyrylthiocholine as substrate preincubated for ... | 36462442 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36462442 | 10.1016/j.ejmech.2022.114949 | Cholinesterase | 1 |
| 36462442 | 10.1016/j.ejmech.2022.114949 | ADMET | 1 |
| 36462442 | 10.1016/j.ejmech.2022.114949 | Acetylcholinesterase | 1 |
| 36462442 | 10.1016/j.ejmech.2022.114949 | Cholinesterases; ACHE & BCHE | 1 |
Data from ChEMBL 36 via Core Engine