Compound Detail
CHEMBL451304
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O=C(NCCCCCNc1c2c(nc3ccccc13)CCCC2)[C@@H]1CCCN1CCNc1c2c(nc3ccccc13)CCCC2
Basic Information
| ChEMBL ID | CHEMBL451304 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQVWHOMDKZAUNJ-DHUJRADRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
604.8
MW (Da)
6.82
ALogP
6
HBA
3
HBD
82.2
PSA (Ų)
0.15
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | Ki | 8.75 | 8.75 | 1.8 | 1 |
| Acetylcholinesterase CHEMBL220 | Ki | 8.17 | 8.17 | 6.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | Ki | = | 1.77 | nM | 8.75 | Inhibition of human recombinant BChE | 18786825 |
| Acetylcholinesterase | Ki | = | 6.75 | nM | 8.17 | Inhibition of human recombinant AChE | 18786825 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18786825 | 10.1016/j.bmcl.2008.08.076 | Acetylcholinesterase | 1 |
| 18786825 | 10.1016/j.bmcl.2008.08.076 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine