Compound Detail
CHEMBL602861
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COc1ccc2cc3[n+](cc2c1OCCCCOc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-]
Basic Information
| ChEMBL ID | CHEMBL602861 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RGAFBRYQCWMODS-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1198398 |
| Active Moiety | CHEMBL1198398 |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
470.6
MW (Da)
5.33
ALogP
5
HBA
0
HBD
50.0
PSA (Ų)
0.26
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.01
Ki 2 meas. best 7.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | Ki | 7.35 | 7.35 | 45.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 7.01 | 7.01 | 97.0 | 2 |
| Cholinesterase CHEMBL5763 | Ki | 5.99 | 5.99 | 1020.0 | 1 |
| Butyrylcholinesterase CHEMBL5077 | IC50 | 5.31 | 5.31 | 4890.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 5.31 | 5.31 | 4890.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 45.0 | nM | 7.35 | Inhibition of electric eel AChE by enzyme kinetics assay | 20056426 |
| Acetylcholinesterase | IC50 | = | 97.0 | nM | 7.01 | Inhibition of electric eel AChE by modified Ellman method | 20056426 |
| Acetylcholinesterase | IC50 | = | 97.0 | nM | 7.01 | Inhibition of electric eel AChE using acetylcholine chloride as substrate preinc... | 22041172 |
| Cholinesterase | Ki | = | 1020.0 | nM | 5.99 | Inhibition of horse serum BChE by enzyme kinetics assay | 20056426 |
| Cholinesterase | IC50 | = | 4890.0 | nM | 5.31 | Inhibition of horse serum BChE by Ellman's method | 20056426 |
| Butyrylcholinesterase | IC50 | = | 4890.0 | nM | 5.31 | Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate ... | 22041172 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20056426 | 10.1016/j.bmc.2009.12.035 | Acetylcholinesterase | 3 |
| 20056426 | 10.1016/j.bmc.2009.12.035 | Cholinesterase | 3 |
| 22041172 | 10.1016/j.bmc.2011.09.040 | Butyrylcholinesterase | 2 |
| 22041172 | 10.1016/j.bmc.2011.09.040 | Unchecked | 2 |
| 20056426 | 10.1016/j.bmc.2009.12.035 | Unchecked | 1 |
| 22019228 | 10.1016/j.ejmech.2011.09.051 | No relevant target | 1 |
| 22041172 | 10.1016/j.bmc.2011.09.040 | Acetylcholinesterase | 1 |
| 22041172 | 10.1016/j.bmc.2011.09.040 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine