Compound Detail
CHEMBL4789145
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CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CC1
Basic Information
| ChEMBL ID | CHEMBL4789145 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MYLYCZDLVLCRLU-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names
Molecular Properties
585.7
MW (Da)
4.42
ALogP
9
HBA
4
HBD
130.2
PSA (Ų)
0.18
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292 | IC50 | 7.55 | 7.55 | 28.3 | 1 |
| Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543 | IC50 | 6.92 | 6.92 | 119.7 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 6.82 | 6.82 | 149.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 1.2 | nM | 8.92 | Inhibition of human AChE using acetylthiocholine iodide as substrate preincubate... | 32950908 |
| Glycogen synthase kinase-3 beta | IC50 | = | 22.0 | nM | 7.66 | Inhibition of recombinant human N-terminal His6-tagged GSK-3beta H350L mutant ex... | 32950908 |
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A | IC50 | = | 28.3 | nM | 7.55 | Inhibition of DYRK1alpha (unknown origin) | 32950908 |
| Dual specificity tyrosine-phosphorylation-regulated kinase 1B | IC50 | = | 119.7 | nM | 6.92 | Inhibition of DYRK1beta (unknown origin) | 32950908 |
| Cholinesterase | IC50 | = | 149.8 | nM | 6.82 | Inhibition of human BuChE using butyrylthiocholine iodide as substrate preincuba... | 32950908 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32950908 | 10.1016/j.ejmech.2020.112751 | Unchecked | 18 |
| 32950908 | 10.1016/j.ejmech.2020.112751 | Glycogen synthase kinase-3 beta | 5 |
| 32950908 | 10.1016/j.ejmech.2020.112751 | Mus musculus | 3 |
| 32950908 | 10.1016/j.ejmech.2020.112751 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A | 2 |
| 32950908 | 10.1016/j.ejmech.2020.112751 | Dual specificity tyrosine-phosphorylation-regulated kinase 1B | 2 |
| 32950908 | 10.1016/j.ejmech.2020.112751 | Acetylcholinesterase | 1 |
| 32950908 | 10.1016/j.ejmech.2020.112751 | Cholinesterase | 1 |
| 32950908 | 10.1016/j.ejmech.2020.112751 | ADMET | 1 |
| 32950908 | 10.1016/j.ejmech.2020.112751 | Cyclin-dependent kinase 4 | 1 |
| 32950908 | 10.1016/j.ejmech.2020.112751 | Cyclin-dependent kinase 2 | 1 |
| 32950908 | 10.1016/j.ejmech.2020.112751 | Mitogen-activated protein kinase 9 | 1 |
| 32950908 | 10.1016/j.ejmech.2020.112751 | Mitogen-activated protein kinase 10 | 1 |
| 32950908 | 10.1016/j.ejmech.2020.112751 | Mitogen-activated protein kinase 12 | 1 |
| 32950908 | 10.1016/j.ejmech.2020.112751 | Mitogen-activated protein kinase 13 | 1 |
| 32950908 | 10.1016/j.ejmech.2020.112751 | Glycogen synthase kinase-3 alpha | 1 |
| 32950908 | 10.1016/j.ejmech.2020.112751 | Mitogen-activated protein kinase 14 | 1 |
| 32950908 | 10.1016/j.ejmech.2020.112751 | Mitogen-activated protein kinase 1 | 1 |
| 32950908 | 10.1016/j.ejmech.2020.112751 | Mitogen-activated protein kinase 3 | 1 |
Data from ChEMBL 36 via Core Engine