Compound Detail
CHEMBL504571
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)(C)OC(=O)N[C@@H](CCC(=O)NCCNc1c2c(nc3ccccc13)CCCC2)C(=O)NCCNc1c2c(nc3ccccc13)CCCC2
Basic Information
| ChEMBL ID | CHEMBL504571 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SDWNZYRDLZAVEZ-UMSFTDKQSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
693.9
MW (Da)
5.97
ALogP
8
HBA
5
HBD
146.4
PSA (Ų)
0.11
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | Ki | 7.9 | 7.9 | 12.6 | 1 |
| Acetylcholinesterase CHEMBL220 | Ki | 7.81 | 7.81 | 15.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | Ki | = | 12.63 | nM | 7.9 | Inhibition of human recombinant BChE | 18786825 |
| Acetylcholinesterase | Ki | = | 15.4 | nM | 7.81 | 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