Compound Detail
CHEMBL4081915
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COc1cc2c(cc1OC)C(=O)C(Cc1cc[n+](Cc3ccccc3C)cc1C(C)=O)C2.[Br-]
Basic Information
| ChEMBL ID | CHEMBL4081915 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FRBSAUZZLIWNNT-UHFFFAOYSA-M |
| Parent Compound | CHEMBL4116475 |
| Active Moiety | CHEMBL4116475 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
430.5
MW (Da)
4.15
ALogP
4
HBA
0
HBD
56.5
PSA (Ų)
0.42
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 8.06 | 8.06 | 8.8 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 5.23 | 5.23 | 5930.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 8.8 | nM | 8.06 | Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as subst... | 28613859 |
| Cholinesterase | IC50 | = | 5930.0 | nM | 5.23 | Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pre... | 28613859 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28613859 | 10.1021/acs.jmedchem.7b00702 | Acetylcholinesterase | 2 |
| 28613859 | 10.1021/acs.jmedchem.7b00702 | Cholinesterase | 1 |
| 28613859 | 10.1021/acs.jmedchem.7b00702 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine