Compound Detail
CHEMBL5396980
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COc1cc2c3c(c1OC)-c1ccccc1CC3N(C(=O)c1cc[n+](Cc3cccc(Cl)c3)cc1)CC2.[Br-]
Basic Information
| ChEMBL ID | CHEMBL5396980 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FYYIMDBLXSOZEO-UHFFFAOYSA-M |
| Parent Compound | CHEMBL5498711 |
| Active Moiety | CHEMBL5498711 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
512.0
MW (Da)
5.66
ALogP
3
HBA
0
HBD
42.6
PSA (Ų)
0.32
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 6.02 | 6.02 | 960.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.67 | 5.67 | 2150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 960.0 | nM | 6.02 | Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate pre... | 38229749 |
| Acetylcholinesterase | IC50 | = | 2150.0 | nM | 5.67 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... | 38229749 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38229749 | 10.1021/acsmedchemlett.3c00467 | Acetylcholinesterase | 1 |
| 38229749 | 10.1021/acsmedchemlett.3c00467 | Cholinesterase | 1 |
| 38229749 | 10.1021/acsmedchemlett.3c00467 | Unchecked | 1 |
| 38229749 | 10.1021/acsmedchemlett.3c00467 | MRC5 | 1 |
| 38229749 | 10.1021/acsmedchemlett.3c00467 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine