Detailed information for compound 16085

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 292.31 | Formula: C13H12N2O4S
  • H donors: 2 H acceptors: 4 LogP: 2.42 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C(=O)Nc1scc(n1)c1cccc(c1)O
  • InChi: 1S/C13H12N2O4S/c1-2-19-12(18)11(17)15-13-14-10(7-20-13)8-4-3-5-9(16)6-8/h3-7,16H,2H2,1H3,(H,14,15,17)
  • InChiKey: GBCYUVKBAKGRIQ-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
Echinococcus multilocularis tubulin alpha 1C chain 0.0705 1 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0583 0.7372 0.5633
Schistosoma mansoni tubulin subunit beta 0.0583 0.7372 0.5633
Echinococcus granulosus tubulin alpha chain 0.0705 1 1
Trypanosoma brucei epsilon tubulin 0.0426 0.3982 0.3982
Leishmania major beta tubulin 0.0583 0.7372 0.5633
Brugia malayi Tubulin gamma chain 0.0426 0.3982 0.3982
Loa Loa (eye worm) alpha-tubulin 0.0705 1 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0583 0.7372 0.5633
Echinococcus multilocularis tubulin alpha 3 chain 0.0705 1 1
Schistosoma mansoni alpha tubulin 0.0705 1 1
Loa Loa (eye worm) tubulin alpha-3 chain 0.0464 0.4811 0.4342
Plasmodium falciparum alpha tubulin 2 0.0705 1 1
Echinococcus granulosus tubulin alpha 3 chain 0.0705 1 1
Loa Loa (eye worm) alpha-tubulin isotype 2 0.052 0.6018 0.5658
Toxoplasma gondii beta-tubulin, putative 0.0583 0.7372 0.5633
Echinococcus multilocularis tubulin subunit beta 0.0583 0.7372 0.5633
Echinococcus multilocularis tubulin alpha chain 0.0705 1 1
Trypanosoma brucei alpha tubulin 0.0705 1 1
Echinococcus granulosus Tubulin beta 2C chain 0.0583 0.7372 0.5633
Giardia lamblia Beta tubulin 0.0583 0.7372 0.5633
Echinococcus multilocularis tubulin alpha chain 0.0705 1 1
Echinococcus multilocularis Tubulin alpha 1 chain 0.0705 1 1
Entamoeba histolytica tubulin alpha chain, putative 0.0705 1 1
Trichomonas vaginalis tubulin alpha chain, putative 0.0583 0.7372 0.7372
Leishmania major beta tubulin 0.0583 0.7372 0.5633
Loa Loa (eye worm) hypothetical protein 0.052 0.6018 0.5658
Trichomonas vaginalis tubulin beta chain, putative 0.0705 1 1
Leishmania major beta tubulin 0.0583 0.7372 0.5633
Echinococcus granulosus tubulin alpha 3 chain 0.0705 1 1
Brugia malayi Tubulin alpha chain 0.0705 1 1
Trypanosoma brucei alpha tubulin 0.0705 1 1
Trypanosoma brucei beta tubulin 0.0426 0.3982 0.3982
Trichomonas vaginalis tubulin epsilon chain, putative 0.0583 0.7372 0.7372
Trichomonas vaginalis tubulin epsilon chain, putative 0.0705 1 1
Echinococcus granulosus tubulin alpha chain 0.0705 1 1
Onchocerca volvulus 0.0241 0 0.5
Echinococcus granulosus Tubulin alpha 1 chain 0.0705 1 1
Loa Loa (eye worm) alpha-tubulin 0.0705 1 1
Loa Loa (eye worm) hypothetical protein 0.0705 1 1
Leishmania major beta tubulin 0.0583 0.7372 0.5633
Echinococcus granulosus tubulin beta 4A class IVa 0.0583 0.7372 0.5633
Schistosoma mansoni alpha tubulin 0.0705 1 1
Echinococcus multilocularis tubulin alpha 3 chain 0.0705 1 1
Echinococcus multilocularis beta tubulin 0.0583 0.7372 0.5633
Trichomonas vaginalis tubulin epsilon chain, putative 0.0705 1 1
Schistosoma mansoni tubulin subunit beta 0.0583 0.7372 0.5633
Echinococcus granulosus tubulin beta 1 chain 0.0583 0.7372 0.5633
Plasmodium vivax tubulin alpha chain, putative 0.0705 1 1
Echinococcus multilocularis peroxisome assembly protein 26 0.0705 1 1
Leishmania major beta tubulin 0.0583 0.7372 0.5633
Echinococcus granulosus Tubulin beta 2C chain 0.0583 0.7372 0.5633
Leishmania major alpha tubulin 0.0705 1 1
Trypanosoma brucei alpha tubulin 0.0705 1 1
Trypanosoma brucei epsilon tubulin 0.0426 0.3982 0.3982
Loa Loa (eye worm) tubulin alpha-2 chain 0.0705 1 1
Leishmania major beta tubulin 0.0583 0.7372 0.5633
Echinococcus multilocularis tubulin alpha 1C chain 0.0705 1 1
Trichomonas vaginalis tubulin beta chain, putative 0.0583 0.7372 0.7372
Leishmania major beta tubulin 0.0583 0.7372 0.5633
Echinococcus multilocularis tubulin alpha chain 0.0705 1 1
Trypanosoma brucei epsilon tubulin 0.0426 0.3982 0.3982
Trichomonas vaginalis tubulin beta chain, putative 0.0705 1 1
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0464 0.4811 0.4811
Echinococcus granulosus tubulin alpha chain 0.0705 1 1
Trichomonas vaginalis tubulin beta chain, putative 0.0705 1 1
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0705 1 1
Toxoplasma gondii beta tubulin 0.0583 0.7372 0.5633
Toxoplasma gondii alpha-tubulin I, putative 0.0705 1 1
Schistosoma mansoni alpha tubulin 0.0705 1 1
Trypanosoma brucei beta tubulin 0.0583 0.7372 0.7372
Trypanosoma brucei alpha tubulin 0.0705 1 1
Echinococcus multilocularis Tubulin alpha 1 chain 0.0705 1 1
Trypanosoma brucei beta tubulin 0.0583 0.7372 0.7372
Brugia malayi Tubulin alpha-2 chain 0.0705 1 1
Giardia lamblia Alpha-tubulin 0.0705 1 1
Echinococcus granulosus alpha tubulin 0.0705 1 1
Schistosoma mansoni tubulin subunit beta 0.0583 0.7372 0.5633
Leishmania major alpha tubulin 0.0705 1 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0583 0.7372 0.5633
Trichomonas vaginalis tubulin alpha chain, putative 0.0426 0.3982 0.3982
Brugia malayi beta-tubulin, identical 0.0583 0.7372 0.7372
Trypanosoma cruzi beta tubulin, putative 0.0583 0.7372 0.5633
Echinococcus multilocularis beta tubulin 0.0583 0.7372 0.5633
Echinococcus granulosus beta tubulin 0.0583 0.7372 0.5633
Echinococcus granulosus tubulin subunit TubB 0.0705 1 1
Toxoplasma gondii alpha tubulin TUBA1 0.0705 1 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0583 0.7372 0.5633
Leishmania major beta tubulin 0.0583 0.7372 0.5633
Leishmania major alpha tubulin 0.0705 1 1
Giardia lamblia Beta tubulin 0.0583 0.7372 0.5633
Loa Loa (eye worm) beta-tubulin 0.0583 0.7372 0.7134
Trypanosoma cruzi alpha tubulin, putative 0.0705 1 1
Trichomonas vaginalis tubulin beta chain, putative 0.0705 1 1
Schistosoma mansoni tubulin subunit beta 0.0583 0.7372 0.5633
Echinococcus multilocularis Tubulin alpha 1 chain 0.0705 1 1
Brugia malayi Tubulin alpha-2 chain 0.0705 1 1
Loa Loa (eye worm) tubulin alpha 2 0.052 0.6018 0.5658
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.052 0.6018 0.6018
Loa Loa (eye worm) tubulin gamma chain 0.0426 0.3982 0.3439
Giardia lamblia Beta tubulin 0.0583 0.7372 0.5633
Echinococcus multilocularis tubulin subunit TubB 0.0705 1 1
Echinococcus granulosus Tubulin beta 2C chain 0.0583 0.7372 0.5633
Entamoeba histolytica tubulin alpha-1 chain 0.0705 1 1
Trichomonas vaginalis tubulin gamma chain, putative 0.0583 0.7372 0.7372
Leishmania major beta tubulin 0.0583 0.7372 0.5633
Echinococcus granulosus beta tubulin 0.0583 0.7372 0.5633
Leishmania major alpha tubulin 0.0705 1 1
Echinococcus granulosus Tubulin alpha 1 chain 0.0705 1 1
Loa Loa (eye worm) tubulin beta-4 chain 0.0583 0.7372 0.7134
Loa Loa (eye worm) tubulin alpha chain 0.0705 1 1
Echinococcus granulosus tubulin alpha chain 0.0705 1 1
Leishmania major alpha tubulin 0.0705 1 1
Schistosoma mansoni tubulin subunit alpha 0.0705 1 1
Schistosoma mansoni tubulin subunit alpha 0.0705 1 1
Trichomonas vaginalis tubulin beta chain, putative 0.0705 1 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.0583 0.7372 0.7372
Echinococcus multilocularis tubulin, beta 4A class IVa 0.0583 0.7372 0.5633
Plasmodium falciparum tubulin beta chain 0.0583 0.7372 0.5633
Plasmodium vivax tubulin beta chain, putative 0.0583 0.7372 0.5633
Brugia malayi Tubulin beta-1 chain 0.0583 0.7372 0.7372
Loa Loa (eye worm) BEN-1 protein 0.0583 0.7372 0.7134
Leishmania major beta tubulin 0.0583 0.7372 0.5633
Echinococcus granulosus tubulin alpha 1C chain 0.0705 1 1
Leishmania major beta tubulin 0.0583 0.7372 0.5633
Trypanosoma brucei beta tubulin 0.0583 0.7372 0.7372
Loa Loa (eye worm) tubulin alpha chain 0.0705 1 1
Trypanosoma brucei tubulin gamma chain 0.0426 0.3982 0.3982
Loa Loa (eye worm) tubulin alpha 2 0.052 0.6018 0.5658
Leishmania major beta tubulin 0.0583 0.7372 0.5633
Loa Loa (eye worm) BEN-1 protein 0.0583 0.7372 0.7134
Leishmania major beta tubulin 0.0583 0.7372 0.5633
Toxoplasma gondii beta-1 tubulin, putative 0.0583 0.7372 0.5633
Plasmodium falciparum alpha tubulin 1 0.0705 1 1
Leishmania major alpha tubulin 0.0705 1 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0583 0.7372 0.5633
Brugia malayi tubulin alpha chain - mouse 0.0705 1 1
Echinococcus multilocularis hypothetical protein 0.0705 1 1
Leishmania major alpha tubulin 0.0705 1 1
Brugia malayi alpha-tubulin 0.0705 1 1
Leishmania major alpha tubulin 0.0705 1 1
Leishmania major alpha tubulin 0.0705 1 1
Echinococcus multilocularis tubulin alpha chain 0.0705 1 1
Leishmania major beta tubulin 0.0583 0.7372 0.5633
Loa Loa (eye worm) tubulin beta-2A chain 0.0583 0.7372 0.7134
Trichomonas vaginalis tubulin gamma chain, putative 0.0426 0.3982 0.3982
Echinococcus granulosus peroxisome assembly protein 26 0.0705 1 1
Leishmania major alpha tubulin 0.0705 1 1
Echinococcus granulosus Tubulin alpha 1 chain 0.0705 1 1
Leishmania major beta tubulin 0.0583 0.7372 0.5633
Loa Loa (eye worm) hypothetical protein 0.0464 0.4811 0.4342
Leishmania major beta tubulin 0.0583 0.7372 0.5633
Entamoeba histolytica tubulin family protein 0.0583 0.7372 0.5633
Trichomonas vaginalis tubulin beta chain, putative 0.0705 1 1
Leishmania major beta tubulin 0.0583 0.7372 0.5633
Schistosoma mansoni tubulin subunit alpha 0.0705 1 1
Entamoeba histolytica tubulin family protein 0.0583 0.7372 0.5633
Schistosoma mansoni tubulin subunit beta 0.0583 0.7372 0.5633
Leishmania major alpha tubulin 0.0705 1 1
Echinococcus granulosus tubulin alpha 1C chain 0.0705 1 1
Trypanosoma brucei beta tubulin 0.0583 0.7372 0.7372
Schistosoma mansoni tubulin subunit beta 0.0583 0.7372 0.5633
Echinococcus multilocularis tubulin alpha chain 0.0705 1 1
Echinococcus granulosus Tubulin beta 2C chain 0.0583 0.7372 0.5633
Trichomonas vaginalis tubulin gamma chain, putative 0.0426 0.3982 0.3982
Plasmodium vivax tubulin alpha chain, putative 0.0705 1 1
Loa Loa (eye worm) tubulin beta chain 0.0583 0.7372 0.7134
Echinococcus granulosus tubulin subunit beta 0.0583 0.7372 0.5633
Echinococcus granulosus Tubulin beta 2C chain 0.0583 0.7372 0.5633
Trichomonas vaginalis tubulin, putative 0.0583 0.7372 0.7372
Giardia lamblia Alpha-tubulin 0.0705 1 1
Echinococcus granulosus tubulin alpha chain 0.0705 1 1
Loa Loa (eye worm) tubulin beta-1 chain 0.0583 0.7372 0.7134
Echinococcus multilocularis tubulin beta 1 chain 0.0583 0.7372 0.5633
Leishmania major alpha tubulin 0.0705 1 1
Leishmania major beta tubulin 0.0583 0.7372 0.5633

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) 0 mg kg-1 Antiallergic activity by rat passive cutaneous anaphylaxis (PCA) assay when administered iv; ND means no data ChEMBL. 6876084
ED50 (functional) > 10 mg kg-1 Antiallergic activity by rat passive cutaneous anaphylaxis (PCA) assay when administered per orally ChEMBL. 6876084

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

1 literature reference was collected for this gene.

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