Compound Detail
CHEMBL4800403
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CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCCCCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CC1
Basic Information
| ChEMBL ID | CHEMBL4800403 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJSGAZQHWZKYFW-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
641.8
MW (Da)
5.98
ALogP
9
HBA
4
HBD
130.2
PSA (Ų)
0.11
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 8.09 | 8.09 | 8.2 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 7.66 | 7.66 | 21.9 | 1 |
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 7.21 | 7.21 | 62.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 8.2 | nM | 8.09 | Inhibition of human BuChE using butyrylthiocholine iodide as substrate preincuba... | 32950908 |
| Acetylcholinesterase | IC50 | = | 21.9 | nM | 7.66 | Inhibition of human AChE using acetylthiocholine iodide as substrate preincubate... | 32950908 |
| Glycogen synthase kinase-3 beta | IC50 | = | 62.0 | nM | 7.21 | Inhibition of recombinant human N-terminal His6-tagged GSK-3beta H350L mutant ex... | 32950908 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32950908 | 10.1016/j.ejmech.2020.112751 | Cholinesterase | 1 |
| 32950908 | 10.1016/j.ejmech.2020.112751 | Acetylcholinesterase | 1 |
| 32950908 | 10.1016/j.ejmech.2020.112751 | Glycogen synthase kinase-3 beta | 1 |
Data from ChEMBL 36 via Core Engine