Compound Detail
CHEMBL4785004
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CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccc(OC)cc35)CCCC4)c2)nc1OCC1CC1
Basic Information
| ChEMBL ID | CHEMBL4785004 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FPBXMXPANNHQSO-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
615.8
MW (Da)
4.43
ALogP
10
HBA
4
HBD
139.4
PSA (Ų)
0.16
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 7.51 | 7.51 | 30.7 | 1 |
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 7.41 | 7.41 | 39.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 30.7 | nM | 7.51 | Inhibition of human AChE using acetylthiocholine iodide as substrate preincubate... | 32950908 |
| Glycogen synthase kinase-3 beta | IC50 | = | 39.3 | nM | 7.41 | 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 | ADMET | 1 |
| 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