Detailed information for compound 838125

Basic information

Technical information
  • TDR Targets ID: 838125
  • Name: N-[4-[[3-[(4-methylphenyl)sulfonylamino]quino xalin-2-yl]amino]phenyl]acetamide
  • MW: 447.51 | Formula: C23H21N5O3S
  • H donors: 3 H acceptors: 5 LogP: 3.48 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)Nc1ccc(cc1)Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(cc1)C
  • InChi: 1S/C23H21N5O3S/c1-15-7-13-19(14-8-15)32(30,31)28-23-22(26-20-5-3-4-6-21(20)27-23)25-18-11-9-17(10-12-18)24-16(2)29/h3-14H,1-2H3,(H,24,29)(H,25,26)(H,27,28)
  • InChiKey: YCSQUMADCPEGTB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[4-[[3-[(4-methylphenyl)sulfonylamino]-2-quinoxalinyl]amino]phenyl]acetamide
  • N-[4-[[3-[(4-methylphenyl)sulfonylamino]quinoxalin-2-yl]amino]phenyl]ethanamide
  • CBDivE_005191

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens transthyretin Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Trichomonas vaginalis CMGC family protein kinase 0.1047 1 1
Echinococcus granulosus CDC7 cell division cycle 7 0.1047 1 1
Echinococcus multilocularis CDC7 cell division cycle 7 0.1047 1 1
Trichomonas vaginalis CMGC family protein kinase 0.1047 1 1
Plasmodium falciparum glycogen synthase kinase 3 0.0063 0 0.5
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0063 0 0.5
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0063 0 0.5
Giardia lamblia Kinase, CDC7 0.1047 1 1
Entamoeba histolytica protein kinase domain containing protein 0.0063 0 0.5
Plasmodium vivax glycogen synthase kinase 3, putative 0.0063 0 0.5
Onchocerca volvulus 0.1047 1 1
Trypanosoma brucei protein kinase, putative 0.0063 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0131 0.0695 0.5
Entamoeba histolytica protein kinase domain containing protein 0.0063 0 0.5
Loa Loa (eye worm) CDC7 protein kinase 0.1047 1 1
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0063 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.1047 1 1
Trichomonas vaginalis CMGC family protein kinase 0.1047 1 1
Onchocerca volvulus 0.1047 1 1
Entamoeba histolytica protein kinase, putative 0.0063 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 10552 nM BindingDB_Patents: FP Assay. The FP assay was then adapted for HTS and used to screen ~120,000 small molecule library for compounds that displaced probe 5 from the T4 binding of TTR. The FP assay was performed in 384-well plate using very low concentration of probe 5 (1.5 nM) and TTR (50 nM) in a 10 µL assay volume. A detergent (0.01% Triton-X100) was added to the assay buffer to avoid any false positive hits from promiscuous, aggregate-based inhibitors. The assay demonstrated robust performance, with a very good dynamic range (-70-230 mP) and a Z' factor in the range of 0.57-0.78 (FIGS. 4A and 4B). "Hits" were defined as compounds that resulted in at least 50% decrease in fluorescence polarization and demonstrated relative fluorescence between 70 and 130%. Many fluorescence quenchers and enhancers having less than 70% and greater than 130% total fluorescence relative to a control, respectively, were excluded from the hit list. 200 compounds were designated as positive hits (0.167% hit rate). ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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.

External resources for this compound

Bibliographic References

No literature references available for this target.

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