Detailed information for compound 827737

Basic information

Technical information
  • TDR Targets ID: 827737
  • Name: N-(2-ethoxyphenyl)-3-(4-fluorophenyl)sulfonyl -2-oxochromene-6-carboxamide
  • MW: 467.466 | Formula: C24H18FNO6S
  • H donors: 1 H acceptors: 4 LogP: 4.19 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccccc1NC(=O)c1ccc2c(c1)cc(c(=O)o2)S(=O)(=O)c1ccc(cc1)F
  • InChi: 1S/C24H18FNO6S/c1-2-31-21-6-4-3-5-19(21)26-23(27)15-7-12-20-16(13-15)14-22(24(28)32-20)33(29,30)18-10-8-17(25)9-11-18/h3-14H,2H2,1H3,(H,26,27)
  • InChiKey: DNYSZDBVOMHURN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(2-ethoxyphenyl)-3-(4-fluorophenyl)sulfonyl-2-oxo-chromene-6-carboxamide
  • N-(2-ethoxyphenyl)-3-(4-fluorophenyl)sulfonyl-2-oxo-6-chromenecarboxamide
  • N-(2-ethoxyphenyl)-3-(4-fluorophenyl)sulfonyl-2-keto-chromene-6-carboxamide
  • NCGC00110362-01
  • C566-0813

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens tumor protein p53 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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
Echinococcus granulosus heat shock protein 90 0.1006 0.3312 0.3312
Echinococcus granulosus heat shock protein heat shock protein 90 alpha 0.0707 0.177 0.177
Trichomonas vaginalis heat shock protein, putative 0.0707 0.177 0.5346
Entamoeba histolytica heat shock protein 90, putative 0.1006 0.3312 1
Leishmania major heat shock protein 83-1 0.1006 0.3312 0.3312
Loa Loa (eye worm) heat shock protein 90 0.1006 0.3312 0.3312
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.2303 1 1
Leishmania major heat shock protein 83-1 0.1006 0.3312 0.3312
Mycobacterium ulcerans heat shock protein 90 0.0707 0.177 0.5
Leishmania major heat shock protein 83-1 0.1006 0.3312 0.3312
Entamoeba histolytica heat shock protein 90, putative 0.1006 0.3312 1
Schistosoma mansoni pyruvate dehydrogenase 0.2004 0.8459 0.8459
Leishmania major heat shock protein 83-1 0.1006 0.3312 0.3312
Trichomonas vaginalis heat shock protein, putative 0.0707 0.177 0.5346
Trypanosoma cruzi heat shock protein 85, putative 0.1006 0.3312 0.3312
Leishmania major developmentally regulated phosphoprotein-like protein 0.2303 1 1
Trypanosoma brucei developmentally regulated phosphoprotein 0.2303 1 1
Schistosoma mansoni heat shock protein 0.1006 0.3312 0.3312
Leishmania major heat shock protein 83-1 0.1006 0.3312 0.3312
Trypanosoma cruzi heat shock protein 90, putative 0.0707 0.177 0.177
Toxoplasma gondii pyruvate dehydrogenase kinase, putative 0.0742 0.195 0.5585
Trypanosoma brucei Heat shock protein 83, putative 0.1006 0.3312 0.3312
Trichomonas vaginalis heat shock protein, putative 0.0663 0.1541 0.4654
Leishmania major heat shock protein 83-1 0.1006 0.3312 0.3312
Schistosoma mansoni pyruvate dehydrogenase 0.2303 1 1
Echinococcus multilocularis endoplasmin 0.0707 0.177 0.177
Trypanosoma cruzi heat shock protein 85, putative 0.0707 0.177 0.177
Trypanosoma cruzi heat shock protein 85, putative 0.1006 0.3312 0.3312
Trypanosoma brucei heat shock protein 90, putative 0.1006 0.3312 0.3312
Leishmania major heat shock protein 83-1 0.1006 0.3312 0.3312
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.1041 0.3491 1
Leishmania major heat shock protein 83-1 0.1006 0.3312 0.3312
Trypanosoma cruzi Heat shock protein 83, putative 0.1006 0.3312 0.3312
Schistosoma mansoni endoplasmin 0.1006 0.3312 0.3312
Giardia lamblia Heat shock protein HSP 90-alpha 0.1006 0.3312 1
Trypanosoma brucei heat shock protein, putative 0.1006 0.3312 0.3312
Trypanosoma brucei heat shock protein, putative 0.1006 0.3312 0.3312
Echinococcus multilocularis tumor protein p63 0.0408 0.0228 0.0228
Brugia malayi heat shock protein 90 0.1006 0.3312 0.3312
Brugia malayi Endoplasmin precursor 0.1006 0.3312 0.3312
Leishmania major heat shock protein 83-1 0.1006 0.3312 0.3312
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.2303 1 1
Schistosoma mansoni heat shock protein 0.1006 0.3312 0.3312
Trypanosoma cruzi heat shock protein 90, putative 0.0642 0.1435 0.1435
Onchocerca volvulus Heat shock protein 75 kDa, mitochondrial homolog 0.0364 0 0.5
Trypanosoma cruzi heat shock protein 85, putative 0.1006 0.3312 0.3312
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.2303 1 1
Schistosoma mansoni pyruvate dehydrogenase 0.2004 0.8459 0.8459
Trypanosoma cruzi heat shock protein 90, putative 0.1006 0.3312 0.3312
Echinococcus multilocularis heat shock protein 0.1006 0.3312 0.3312
Mycobacterium leprae PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) 0.0707 0.177 0.5
Leishmania major heat shock protein 83-1 0.1006 0.3312 0.3312
Leishmania major heat shock protein 83-1 0.1006 0.3312 0.3312
Trypanosoma brucei pyruvate dehydrogenase (lipoamide) kinase, putative 0.0742 0.195 0.195
Mycobacterium tuberculosis Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G) 0.0707 0.177 0.5
Trypanosoma brucei heat shock protein, putative 0.1006 0.3312 0.3312
Trypanosoma brucei heat shock protein 90, putative 0.1006 0.3312 0.3312
Echinococcus granulosus endoplasmin 0.0707 0.177 0.177
Leishmania major pyruvate dehydrogenase (lipoamide) kinase, putative 0.0742 0.195 0.195
Leishmania major heat shock protein 83-1 0.1006 0.3312 0.3312
Trypanosoma brucei heat shock protein, putative 0.1006 0.3312 0.3312
Trypanosoma brucei heat shock protein, putative 0.1006 0.3312 0.3312
Trypanosoma brucei heat shock protein, putative 0.1006 0.3312 0.3312
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 0.0707 0.177 0.5
Echinococcus granulosus heat shock protein 90 0.0707 0.177 0.177
Leishmania major heat shock protein 83-1 0.1006 0.3312 0.3312
Trypanosoma cruzi pyruvate dehydrogenase (lipoamide) kinase, putative 0.0742 0.195 0.195
Trichomonas vaginalis heat shock protein, putative 0.1006 0.3312 1
Leishmania major heat shock protein 83-1 0.1006 0.3312 0.3312
Echinococcus granulosus heat shock protein 0.1006 0.3312 0.3312
Treponema pallidum heat shock protein 90 0.0707 0.177 0.5
Schistosoma mansoni endoplasmin 0.1006 0.3312 0.3312
Leishmania major heat shock protein 83-1 0.1006 0.3312 0.3312
Loa Loa (eye worm) hypothetical protein 0.2303 1 1
Loa Loa (eye worm) endoplasmin 0.1006 0.3312 0.3312
Echinococcus multilocularis heat shock protein 90 0.0707 0.177 0.177
Toxoplasma gondii heat shock protein HSP90 0.1006 0.3312 0.9487
Leishmania major lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative 0.0707 0.177 0.177
Leishmania major heat shock protein 83-1 0.1006 0.3312 0.3312
Toxoplasma gondii heat shock protein 90, putative 0.1006 0.3312 0.9487
Plasmodium vivax endoplasmin, putative 0.1006 0.3312 1
Plasmodium falciparum heat shock protein 90 0.1006 0.3312 1
Trichomonas vaginalis endoplasmin, putative 0.0663 0.1541 0.4654
Plasmodium falciparum endoplasmin, putative 0.0663 0.1541 0.4654
Echinococcus granulosus tumor protein p63 0.0408 0.0228 0.0228
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.2303 1 1
Plasmodium vivax heat shock protein 86, putative 0.1006 0.3312 1
Trichomonas vaginalis heat shock protein, putative 0.0707 0.177 0.5346
Trypanosoma brucei heat shock protein, putative 0.1006 0.3312 0.3312
Echinococcus multilocularis heat shock protein 90 0.1006 0.3312 0.3312
Leishmania major heat shock protein 83-1 0.1006 0.3312 0.3312
Trypanosoma brucei heat shock protein, putative 0.1006 0.3312 0.3312

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.7079 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ] ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] 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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