Compound Detail
CHEMBL4086383
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COc1cc(/C=C/c2cc(N3CCN(C)CC3)c3ccccc3[n+]2C)ccc1N1CCN(C)CC1.[I-]
Basic Information
| ChEMBL ID | CHEMBL4086383 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXLZPXNCLOPJPI-UHFFFAOYSA-M |
| Parent Compound | CHEMBL4117678 |
| Active Moiety | CHEMBL4117678 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
472.7
MW (Da)
3.35
ALogP
5
HBA
0
HBD
26.1
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 4200.0 | nM | 5.38 | 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