Compound Detail
CHEMBL4093514
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CN1CCN(c2ccc(/C=C/c3cc(N4CCN(C)CC4)c4ccccc4[n+]3C)cc2)CC1.[I-]
Basic Information
| ChEMBL ID | CHEMBL4093514 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HDXJLMAVGSLTCE-UHFFFAOYSA-M |
| Parent Compound | CHEMBL4116742 |
| Active Moiety | CHEMBL4116742 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
442.6
MW (Da)
3.34
ALogP
4
HBA
0
HBD
16.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 2500.0 | nM | 5.6 | 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 | 2 |
| 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