Detailed information for compound 49785

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 368.428 | Formula: C15H16N2O5S2
  • H donors: 2 H acceptors: 4 LogP: 0.93 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=Cc1cccc(c1)OCCCNC(=O)c1cscc1S(=O)(=O)N
  • InChi: 1S/C15H16N2O5S2/c16-24(20,21)14-10-23-9-13(14)15(19)17-5-2-6-22-12-4-1-3-11(7-12)8-18/h1,3-4,7-10H,2,5-6H2,(H,17,19)(H2,16,20,21)
  • InChiKey: VUGXCHNCPBWCGF-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Onchocerca volvulus 0.0034 0.2843 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0034 0.2843 0.5661
Schistosoma mansoni aldo-keto reductase 0.0034 0.2843 0.5661
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0034 0.2843 1
Loa Loa (eye worm) oxidoreductase 0.0034 0.2843 0.2843
Trichomonas vaginalis aldo-keto reductase, putative 0.0034 0.2843 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.5021 0.5021
Echinococcus multilocularis aldo keto reductase 0.0034 0.2843 0.5661
Trichomonas vaginalis aldo/keto reductase, putative 0.0034 0.2843 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0034 0.2843 0.5661
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0034 0.2843 0.5661
Onchocerca volvulus 0.0034 0.2843 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.5021 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0034 0.2843 0.5661
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0034 0.2843 0.5661
Trichomonas vaginalis aldo-keto reductase, putative 0.0034 0.2843 1
Loa Loa (eye worm) hypothetical protein 0.0095 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.5021 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0034 0.2843 1
Echinococcus multilocularis aldo keto reductase 0.0034 0.2843 0.5661
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0034 0.2843 0.5661
Trichomonas vaginalis aldo-keto reductase, putative 0.0034 0.2843 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.5021 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0034 0.2843 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0034 0.2843 1
Entamoeba histolytica aldose reductase, putative 0.0034 0.2843 0.2843
Echinococcus granulosus aldo keto reductase 0.0034 0.2843 0.5661
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.0095 1 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0034 0.2843 1
Entamoeba histolytica aldose reductase, putative 0.0034 0.2843 0.2843
Echinococcus multilocularis aldo keto reductase 0.0034 0.2843 0.5661
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0034 0.2843 0.5661
Trichomonas vaginalis aldo-keto reductase, putative 0.0034 0.2843 1
Onchocerca volvulus 0.0034 0.2843 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0034 0.2843 1
Echinococcus granulosus aldo keto reductase 0.0034 0.2843 0.5661
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0034 0.2843 0.5661
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.5021 1
Loa Loa (eye worm) oxidoreductase 0.0034 0.2843 0.2843
Loa Loa (eye worm) oxidoreductase 0.0034 0.2843 0.2843
Trichomonas vaginalis aldo/keto reductase, putative 0.0034 0.2843 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0034 0.2843 0.5661
Leishmania major prostaglandin f synthase, putative 0.0034 0.2843 1
Loa Loa (eye worm) oxidoreductase 0.0034 0.2843 0.2843
Trichomonas vaginalis aldo-keto reductase, putative 0.0034 0.2843 1
Plasmodium falciparum aldo-keto reductase, putative 0.001 0 0.5
Schistosoma mansoni pol-related 0.0034 0.2843 0.5661
Trypanosoma brucei prostaglandin f synthase 0.0034 0.2843 1
Toxoplasma gondii aldose reductase, putative 0.0034 0.2843 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0034 0.2843 0.5661
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.5021 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0034 0.2843 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0034 0.2843 0.5661
Mycobacterium leprae Conserved hypothetical protein 0.0024 0.1684 0.5922
Trichomonas vaginalis aldo-keto reductase, putative 0.0034 0.2843 1
Schistosoma mansoni aldo-keto reductase 0.0034 0.2843 0.5661
Leishmania major aldo-keto reductase-like protein 0.0034 0.2843 1
Echinococcus multilocularis aldo keto reductase 0.0034 0.2843 0.5661
Onchocerca volvulus 0.0034 0.2843 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0034 0.2843 0.5661
Trichomonas vaginalis aldo-keto reductase, putative 0.0034 0.2843 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0034 0.2843 1
Trypanosoma cruzi aldo-keto reductase 0.0034 0.2843 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0034 0.2843 0.5661
Trypanosoma brucei aldo-keto reductase, putative 0.0034 0.2843 1
Giardia lamblia Aldose reductase 0.0034 0.2843 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.5021 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0034 0.2843 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0034 0.2843 0.5661
Giardia lamblia Aldose reductase 0.0034 0.2843 0.5
Echinococcus granulosus aldehyde reductase 0.0024 0.1684 0.3353
Mycobacterium ulcerans oxidoreductase 0.0034 0.2843 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0034 0.2843 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0034 0.2843 0.5661
Trichomonas vaginalis aldo-keto reductase, putative 0.0034 0.2843 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0034 0.2843 0.5661
Onchocerca volvulus 0.0034 0.2843 1
Onchocerca volvulus 0.0034 0.2843 1
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0034 0.2843 1
Echinococcus multilocularis aldehyde reductase 0.0024 0.1684 0.3353
Plasmodium vivax aldehyde reductase, putative 0.001 0 0.5
Echinococcus granulosus hypothetical protein 0.0034 0.2843 0.5661
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.001 0 0.5
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0034 0.2843 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0034 0.2843 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0034 0.2843 0.5661
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0034 0.2843 0.5661
Entamoeba histolytica aldose reductase, putative 0.0034 0.2843 0.2843
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.5021 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0034 0.2843 0.5661
Loa Loa (eye worm) hypothetical protein 0.0034 0.2843 0.2843
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.5021 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0034 0.2843 0.5661
Echinococcus granulosus aldo keto reductase 0.0034 0.2843 0.5661
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0034 0.2843 0.5661
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0034 0.2843 0.5661
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0034 0.2843 0.5661
Loa Loa (eye worm) oxidoreductase 0.0034 0.2843 0.2843
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0034 0.2843 0.5661
Plasmodium falciparum aldehyde reductase, putative 0.001 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Total acid output (functional) = 94 % Inhibition of basal acid secretion after oral administration of 8 mg/kg in pylorus-ligated rat model Starlite. No reference
Total acid output (functional) = 94 % In vivo inhibitory activity of the compound against basal acid secretion in pylorus-ligated rat was determined at a dose of 8 mg/kg ChEMBL. 2898534

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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