Compound Detail
CHEMBL1927137
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COc1cc(/C=C/C(=O)OCCCOc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)ccc1O.[Br-]
Basic Information
| ChEMBL ID | CHEMBL1927137 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NSJTWHOVHMRXLL-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1962588 |
| Active Moiety | CHEMBL1962588 |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
556.6
MW (Da)
4.83
ALogP
8
HBA
1
HBD
96.6
PSA (Ų)
0.14
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Butyrylcholinesterase CHEMBL5077 | IC50 | 5.65 | 5.635 | 2250.0 | 2 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.49 | 5.49 | 3210.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Butyrylcholinesterase | IC50 | = | 2250.0 | nM | 5.65 | Inhibition of equine serum BuChE using acetylcholine as substrate preincubated f... | 22041172 |
| Butyrylcholinesterase | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate ... | 22041172 |
| Acetylcholinesterase | IC50 | = | 3210.0 | nM | 5.49 | Inhibition of electric eel AChE using acetylcholine chloride as substrate preinc... | 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