Compound Detail
CHEMBL502244
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CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCNc1c2c(nc3ccccc13)CCCC2
Basic Information
| ChEMBL ID | CHEMBL502244 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HUDCDZLLNLJTEW-MHZLTWQESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
527.7
MW (Da)
5.26
ALogP
5
HBA
4
HBD
108.1
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | Ki | 8.73 | 8.73 | 1.9 | 1 |
| Acetylcholinesterase CHEMBL220 | Ki | 6.89 | 6.89 | 130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | Ki | = | 1.87 | nM | 8.73 | Inhibition of human recombinant BChE | 18786825 |
| Acetylcholinesterase | Ki | = | 130.0 | nM | 6.89 | 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