Compound Detail
CHEMBL4095051
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CCn1c2ccccc2c2cc(/C=C/c3cc(N4CCOCC4)c4ccccc4[n+]3C)ccc21.[I-]
Basic Information
| ChEMBL ID | CHEMBL4095051 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQILLMYCNXPKJS-UHFFFAOYSA-M |
| Parent Compound | CHEMBL4117438 |
| Active Moiety | CHEMBL4117438 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
448.6
MW (Da)
5.80
ALogP
3
HBA
0
HBD
21.3
PSA (Ų)
0.32
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of human serum BuChE using butylthiocholine chloride as substrate pre... | 28242549 |
| Acetylcholinesterase | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substra... | 28242549 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28242549 | 10.1016/j.ejmech.2017.02.042 | No relevant target | 3 |
| 28242549 | 10.1016/j.ejmech.2017.02.042 | Acetylcholinesterase | 2 |
| 28242549 | 10.1016/j.ejmech.2017.02.042 | Cholinesterase | 2 |
| 28242549 | 10.1016/j.ejmech.2017.02.042 | Amyloid-beta precursor protein | 1 |
Data from ChEMBL 36 via Core Engine