Compound Detail
CHEMBL1085702
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Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCNCCCNCCCNc1c3c(nc4ccccc14)CCCC3)c1cc(N)ccc21.[Cl-]
Basic Information
| ChEMBL ID | CHEMBL1085702 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FBJZPNFYYXQFQD-UHFFFAOYSA-N |
| Parent Compound | CHEMBL179455 |
| Active Moiety | CHEMBL179455 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
638.9
MW (Da)
7.00
ALogP
6
HBA
5
HBD
104.9
PSA (Ų)
0.04
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 8.83 | 8.83 | 1.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 1.49 | nM | 8.83 | Inhibition of AChE | 20053484 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20053484 | 10.1016/j.ejmech.2009.12.038 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine