Compound Detail
CHEMBL4764558
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NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCC1CCN(Cc2ccc(F)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4764558 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KSSGNEFSJBPCDX-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
523.6
MW (Da)
4.47
ALogP
7
HBA
2
HBD
110.4
PSA (Ų)
0.41
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 7.42 | 7.42 | 38.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 4.75 | 4.75 | 17600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta | IC50 | = | 38.0 | nM | 7.42 | Inhibition of recombinant human N-terminal His6-tagged GSK3beta H350L mutant exp... | 33340937 |
| Acetylcholinesterase | IC50 | = | 4500.0 | nM | 5.35 | Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthioc... | 33340937 |
| Cholinesterase | IC50 | = | 17600.0 | nM | 4.75 | Inhibition of human BChE using butyrylthiocholineiodide as substrate incubated f... | 33340937 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33340937 | 10.1016/j.bmc.2020.115940 | Glycogen synthase kinase-3 beta | 1 |
| 33340937 | 10.1016/j.bmc.2020.115940 | Acetylcholinesterase | 1 |
| 33340937 | 10.1016/j.bmc.2020.115940 | Cholinesterase | 1 |
| 33340937 | 10.1016/j.bmc.2020.115940 | Amyloid-beta precursor protein | 1 |
| 33340937 | 10.1016/j.bmc.2020.115940 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine