Compound Detail
CHEMBL1927135
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COc1ccc2cc3[n+](cc2c1OCCC(=O)NCCc1c[nH]c2ccc(C)cc12)CCc1cc2c(cc1-3)OCO2.[Br-]
Basic Information
| ChEMBL ID | CHEMBL1927135 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YAKZEJWTGDPQHB-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1962700 |
| Active Moiety | CHEMBL1962700 |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
550.6
MW (Da)
5.01
ALogP
5
HBA
2
HBD
85.7
PSA (Ų)
0.27
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.85 | 5.85 | 1420.0 | 1 |
| Butyrylcholinesterase CHEMBL5077 | IC50 | 5.75 | 5.73 | 1790.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 1420.0 | nM | 5.85 | Inhibition of electric eel AChE using acetylcholine chloride as substrate preinc... | 22041172 |
| Butyrylcholinesterase | IC50 | = | 1790.0 | nM | 5.75 | Inhibition of equine serum BuChE using acetylcholine as substrate preincubated f... | 22041172 |
| Butyrylcholinesterase | IC50 | = | 1960.0 | nM | 5.71 | Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate ... | 22041172 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22041172 | 10.1016/j.bmc.2011.09.040 | Butyrylcholinesterase | 2 |
| 22041172 | 10.1016/j.bmc.2011.09.040 | Unchecked | 2 |
| 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