Detailed information for compound 316495
Basic information
Technical information
- Name: Unnamed compound
- MW: 359.85 | Formula: C19H22ClN3O2
-
H donors: 2
H acceptors: 2
LogP: 3.73
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: C=CCN(C(=O)CNC(=O)c1cc2c([nH]1)ccc(c2)Cl)C1CCCC1
- InChi: 1S/C19H22ClN3O2/c1-2-9-23(15-5-3-4-6-15)18(24)12-21-19(25)17-11-13-10-14(20)7-8-16(13)22-17/h2,7-8,10-11,15,22H,1,3-6,9,12H2,(H,21,25)
- InChiKey: UEFUAFGEEXVMSO-UHFFFAOYSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | phosphorylase, glycogen, liver | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Toxoplasma gondii | cell-cycle-associated protein kinase GSK, putative | 0.0156 | 1 | 1 |
| Trichomonas vaginalis | glycogen phosphorylase, putative | 0.013 | 0.7707 | 0.7707 |
| Trypanosoma cruzi | glycogen synthase kinase 3, putative | 0.0156 | 1 | 1 |
| Entamoeba histolytica | glycogenphosphorylase, putative | 0.0056 | 0.1082 | 0.1082 |
| Schistosoma mansoni | glycogen synthase kinase 3-related (gsk3) (cmgc group III) | 0.0156 | 1 | 1 |
| Mycobacterium tuberculosis | Probable glycogen phosphorylase GlgP | 0.0056 | 0.1082 | 0.5 |
| Leishmania major | glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 | 0.0156 | 1 | 1 |
| Loa Loa (eye worm) | CMGC/GSK protein kinase | 0.0156 | 1 | 1 |
| Loa Loa (eye worm) | glycogen phosphorylase | 0.013 | 0.7707 | 0.7707 |
| Echinococcus multilocularis | Glycosyl transferase, family 35 | 0.013 | 0.7707 | 0.7707 |
| Entamoeba histolytica | protein kinase, putative | 0.0156 | 1 | 1 |
| Echinococcus multilocularis | glycogen phosphorylase | 0.013 | 0.7707 | 0.7707 |
| Schistosoma mansoni | glycogen phosphorylase | 0.0056 | 0.1082 | 0.1082 |
| Echinococcus granulosus | glycogen phosphorylase | 0.013 | 0.7707 | 0.7707 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0156 | 1 | 1 |
| Trichomonas vaginalis | glycogen phosphorylase, putative | 0.013 | 0.7707 | 0.7707 |
| Schistosoma mansoni | glycogen phosphorylase | 0.013 | 0.7707 | 0.7707 |
| Echinococcus granulosus | glycogen phosphorylase | 0.013 | 0.7707 | 0.7707 |
| Giardia lamblia | Glycogen phosphorylase | 0.013 | 0.7707 | 0.7707 |
| Echinococcus granulosus | glycogen synthase kinase 3 beta | 0.0156 | 1 | 1 |
| Giardia lamblia | Kinase, CMGC GSK | 0.0156 | 1 | 1 |
| Chlamydia trachomatis | glycogen phosphorylase | 0.013 | 0.7707 | 0.5 |
| Trypanosoma brucei | protein kinase, putative | 0.0156 | 1 | 1 |
| Giardia lamblia | Kinase, CMGC GSK | 0.0156 | 1 | 1 |
| Echinococcus granulosus | Glycosyl transferase family 35 | 0.013 | 0.7707 | 0.7707 |
| Echinococcus multilocularis | protein kinase shaggy | 0.0156 | 1 | 1 |
| Echinococcus multilocularis | glycogen synthase kinase 3 beta | 0.0156 | 1 | 1 |
| Brugia malayi | carbohydrate phosphorylase | 0.013 | 0.7707 | 0.7707 |
| Schistosoma mansoni | glycogen phosphorylase | 0.013 | 0.7707 | 0.7707 |
| Entamoeba histolytica | glycogen phosphorylase, putative | 0.013 | 0.7707 | 0.7707 |
| Entamoeba histolytica | glycogen phosphorylase, putative | 0.013 | 0.7707 | 0.7707 |
| Plasmodium vivax | glycogen synthase kinase 3, putative | 0.0156 | 1 | 1 |
| Plasmodium falciparum | glycogen synthase kinase 3 | 0.0156 | 1 | 1 |
| Loa Loa (eye worm) | CMGC/GSK protein kinase | 0.0156 | 1 | 1 |
| Entamoeba histolytica | glycogen phosphorylase, putative | 0.0056 | 0.1082 | 0.1082 |
| Echinococcus multilocularis | glycogen phosphorylase | 0.013 | 0.7707 | 0.7707 |
| Entamoeba histolytica | glycogen phosphorylase, putative | 0.0056 | 0.1082 | 0.1082 |
| Mycobacterium ulcerans | glycogen phosphorylase GlgP | 0.0056 | 0.1082 | 0.5 |
| Echinococcus granulosus | protein kinase shaggy | 0.0156 | 1 | 1 |
| Onchocerca volvulus | 0.0156 | 1 | 1 | |
| Entamoeba histolytica | protein kinase domain containing protein | 0.0156 | 1 | 1 |
| Entamoeba histolytica | protein kinase domain containing protein | 0.0156 | 1 | 1 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0156 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 0.096 uM | Inhibitory concentration against glycogen phosphorylase | ChEMBL. | 15603973 |
| IC50 (binding) | = 0.096 uM | Inhibitory concentration against glycogen phosphorylase | ChEMBL. | 15603973 |
| IC50 (functional) | = 0.9 uM | Inhibitory concentration against human SK-Hep-1 cells (hepatoma cell line) | ChEMBL. | 15603973 |
| IC50 (functional) | = 0.9 uM | Inhibitory concentration against human SK-Hep-1 cells (hepatoma cell line) | ChEMBL. | 15603973 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | 15603973 |
Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.
Annotated phenotypes:
We have no manually annotated phenotypes for this drug.
What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by
drugs, or by genetic manipulation of cells (e.g. gene knockouts or
knockdowns) is manually curated from the literature. These
descriptions help to describe the potential of the target for drug
development. If no information is available for this gene or if the
information is incomplete, this may mean that i) the papers
containing this information either appeared after the curation
effort for this organism was carried out or they were inadvertently
missed by curators; or that ii) the curation effort for this
organism has not yet started.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
External resources for this compound
- ChEMBL: CHEMBL181456
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.