Compound Detail
CHEMBL3343924
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
O=C(NCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc2c([nH]c3ccccc32)c(-c2ccc(F)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL3343924 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WKAJCZZPMZGMDI-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
585.7
MW (Da)
8.35
ALogP
4
HBA
3
HBD
82.7
PSA (Ų)
0.14
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 6.69 | 6.69 | 205.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 6.51 | 6.51 | 306.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 205.0 | nM | 6.69 | Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate... | 25282654 |
| Acetylcholinesterase | IC50 | = | 230.0 | nM | 6.64 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incu... | 25282654 |
| Acetylcholinesterase | IC50 | = | 306.0 | nM | 6.51 | Inhibition of human AChE using acetylthiocholine iodide as substrate incubated f... | 25282654 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25282654 | 10.1016/j.bmc.2014.08.035 | Acetylcholinesterase | 2 |
| 25282654 | 10.1016/j.bmc.2014.08.035 | No relevant target | 2 |
| 25282654 | 10.1016/j.bmc.2014.08.035 | Cholinesterase | 1 |
| 25282654 | 10.1016/j.bmc.2014.08.035 | Unchecked | 1 |
| 25282654 | 10.1016/j.bmc.2014.08.035 | Amyloid-beta precursor protein | 1 |
Data from ChEMBL 36 via Core Engine