Compound Detail
CHEMBL4076930
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1cc2c(cc1OC)C(=O)C(Cc1cc[n+](Cc3ccccc3C)cc1C(N)=O)C2.[Br-]
Basic Information
| ChEMBL ID | CHEMBL4076930 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ALDUTPHPQQCBII-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4117466 |
| Active Moiety | CHEMBL4117466 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
431.5
MW (Da)
3.04
ALogP
4
HBA
1
HBD
82.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 6.17 | 6.17 | 678.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 678.0 | nM | 6.17 | Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as subst... | 28613859 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28613859 | 10.1021/acs.jmedchem.7b00702 | Acetylcholinesterase | 2 |
| 28613859 | 10.1021/acs.jmedchem.7b00702 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine