Compound Detail
CHEMBL5412278
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
COC(=O)c1cc(C(=O)c2ccc(OC)cc2)n2ccc(CCCc3cc[n+](C)cc3)cc12.[I-]
Basic Information
| ChEMBL ID | CHEMBL5412278 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZERFUTFKONRLOB-UHFFFAOYSA-M |
| Parent Compound | CHEMBL5499124 |
| Active Moiety | CHEMBL5499124 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
443.5
MW (Da)
3.97
ALogP
5
HBA
0
HBD
60.9
PSA (Ų)
0.23
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 4.41 | 4.41 | 38900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 3300.0 | nM | 5.48 | Inhibition of human AChE | 36044812 |
| Cholinesterase | IC50 | = | 38900.0 | nM | 4.41 | Inhibition of human BChE | 36044812 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36044812 | 10.1016/j.ejmech.2022.114695 | Acetylcholinesterase | 1 |
| 36044812 | 10.1016/j.ejmech.2022.114695 | Cholinesterase | 1 |
| 36044812 | 10.1016/j.ejmech.2022.114695 | Amyloid-beta precursor protein | 1 |
Data from ChEMBL 36 via Core Engine