Compound Detail
CHEMBL2022041
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COc1ccc2cc3[n+](cc2c1OCCCNC(=O)c1cc2ccccc2[nH]1)CCc1cc2c(cc1-3)OCO2.[Br-]
Basic Information
| ChEMBL ID | CHEMBL2022041 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VZYYTSPGURHZIW-UHFFFAOYSA-N |
| Parent Compound | CHEMBL2028034 |
| Active Moiety | CHEMBL2028034 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
522.6
MW (Da)
4.77
ALogP
5
HBA
2
HBD
85.7
PSA (Ų)
0.24
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 6.01 | 6.01 | 976.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 5.66 | 5.66 | 2190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 976.0 | nM | 6.01 | Inhibition of electric eel AChE using acetylcholine as substrate by Ellman's met... | 22472046 |
| Cholinesterase | IC50 | = | 2190.0 | nM | 5.66 | Inhibition of equine serum BuChE using butyrylcholine as substrate by Ellman's m... | 22472046 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22472046 | 10.1016/j.bmc.2012.02.059 | Unchecked | 2 |
| 22472046 | 10.1016/j.bmc.2012.02.059 | Acetylcholinesterase | 1 |
| 22472046 | 10.1016/j.bmc.2012.02.059 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine