Detailed information for compound 319182

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 434.146 | Formula: C14H14Br2N2O2S
  • H donors: 0 H acceptors: 2 LogP: 4.59 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(n1c(S)ncc1C(=O)OC)c1ccc(c(c1)Br)Br
  • InChi: 1S/C14H14Br2N2O2S/c1-3-11(8-4-5-9(15)10(16)6-8)18-12(13(19)20-2)7-17-14(18)21/h4-7,11H,3H2,1-2H3,(H,17,21)
  • InChiKey: ADOHGRGMYXJIMQ-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 granulosus Tubulin beta 2C chain 0.0557 1 1
Leishmania major alpha tubulin 0.0411 0.5368 0.4393
Leishmania major alpha tubulin 0.0411 0.5368 0.4393
Echinococcus granulosus tubulin alpha chain 0.0411 0.5368 0.4393
Echinococcus granulosus tubulin alpha chain 0.0411 0.5368 0.4393
Giardia lamblia Beta tubulin 0.0557 1 1
Schistosoma mansoni tubulin subunit beta 0.0557 1 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.0557 1 1
Leishmania major alpha tubulin 0.0411 0.5368 0.4393
Giardia lamblia Alpha-tubulin 0.0411 0.5368 0.4393
Trichomonas vaginalis tubulin alpha chain, putative 0.0298 0.174 0.174
Echinococcus multilocularis tubulin subunit beta 0.0557 1 1
Echinococcus granulosus peroxisome assembly protein 26 0.0411 0.5368 0.4393
Echinococcus granulosus Tubulin beta 2C chain 0.0557 1 1
Echinococcus granulosus beta tubulin 0.0557 1 1
Brugia malayi beta-tubulin, identical 0.0557 1 1
Trypanosoma brucei alpha tubulin 0.0411 0.5368 0.4393
Echinococcus granulosus tubulin beta 1 chain 0.0557 1 1
Loa Loa (eye worm) tubulin alpha-2 chain 0.0411 0.5368 0.5368
Trypanosoma brucei alpha tubulin 0.0411 0.5368 0.4393
Echinococcus multilocularis tubulin, beta 4A class IVa 0.0557 1 1
Trypanosoma brucei beta tubulin 0.0557 1 1
Schistosoma mansoni tubulin subunit alpha 0.0411 0.5368 0.4393
Leishmania major alpha tubulin 0.0411 0.5368 0.4393
Leishmania major beta tubulin 0.0557 1 1
Echinococcus multilocularis tubulin alpha chain 0.0411 0.5368 0.4393
Toxoplasma gondii alpha-tubulin I, putative 0.0411 0.5368 0.4393
Brugia malayi Tubulin alpha-2 chain 0.0411 0.5368 0.4393
Giardia lamblia Alpha-tubulin 0.0411 0.5368 0.4393
Schistosoma mansoni tubulin subunit alpha 0.0411 0.5368 0.4393
Leishmania major beta tubulin 0.0557 1 1
Trypanosoma brucei alpha tubulin 0.0411 0.5368 0.4393
Trypanosoma brucei beta tubulin 0.0557 1 1
Echinococcus granulosus tubulin alpha chain 0.0411 0.5368 0.4393
Brugia malayi tubulin alpha chain - mouse 0.0411 0.5368 0.4393
Echinococcus granulosus beta tubulin 0.0557 1 1
Loa Loa (eye worm) alpha-tubulin isotype 2 0.0282 0.1249 0.1249
Echinococcus granulosus tubulin alpha 3 chain 0.0411 0.5368 0.4393
Plasmodium falciparum tubulin beta chain 0.0557 1 1
Leishmania major beta tubulin 0.0557 1 1
Schistosoma mansoni tubulin subunit beta 0.0557 1 1
Trichomonas vaginalis tubulin gamma chain, putative 0.0298 0.174 0.174
Toxoplasma gondii beta-1 tubulin, putative 0.0557 1 1
Trichomonas vaginalis tubulin beta chain, putative 0.0411 0.5368 0.5368
Leishmania major beta tubulin 0.0557 1 1
Trichomonas vaginalis tubulin beta chain, putative 0.0411 0.5368 0.5368
Schistosoma mansoni alpha tubulin 0.0411 0.5368 0.4393
Loa Loa (eye worm) tubulin alpha chain 0.0411 0.5368 0.5368
Echinococcus granulosus Tubulin alpha 1 chain 0.0411 0.5368 0.4393
Loa Loa (eye worm) alpha-tubulin 0.0411 0.5368 0.5368
Trichomonas vaginalis tubulin beta chain, putative 0.0411 0.5368 0.5368
Schistosoma mansoni tubulin subunit alpha 0.0411 0.5368 0.4393
Echinococcus multilocularis Tubulin alpha 1 chain 0.0411 0.5368 0.4393
Loa Loa (eye worm) tubulin gamma chain 0.0298 0.174 0.174
Echinococcus multilocularis beta tubulin 0.0557 1 1
Echinococcus multilocularis tubulin alpha chain 0.0411 0.5368 0.4393
Toxoplasma gondii beta-tubulin, putative 0.0557 1 1
Echinococcus granulosus tubulin alpha chain 0.0411 0.5368 0.4393
Brugia malayi tubulin alpha-2 chain 0.0411 0.5368 0.4393
Leishmania major beta tubulin 0.0557 1 1
Echinococcus granulosus tubulin alpha chain 0.0411 0.5368 0.4393
Schistosoma mansoni tubulin subunit beta 0.0557 1 1
Trichomonas vaginalis tubulin beta chain, putative 0.0411 0.5368 0.5368
Giardia lamblia Beta tubulin 0.0557 1 1
Echinococcus multilocularis Tubulin alpha 1 chain 0.0411 0.5368 0.4393
Leishmania major beta tubulin 0.0557 1 1
Echinococcus multilocularis tubulin subunit TubB 0.0411 0.5368 0.4393
Leishmania major alpha tubulin 0.0411 0.5368 0.4393
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0411 0.5368 0.5368
Loa Loa (eye worm) tubulin beta-4 chain 0.0557 1 1
Trichomonas vaginalis tubulin gamma chain, putative 0.0298 0.174 0.174
Trichomonas vaginalis tubulin alpha chain, putative 0.0557 1 1
Echinococcus granulosus tubulin subunit beta 0.0557 1 1
Schistosoma mansoni tubulin subunit beta 0.0557 1 1
Echinococcus granulosus alpha tubulin 0.0411 0.5368 0.4393
Loa Loa (eye worm) hypothetical protein 0.0282 0.1249 0.1249
Leishmania major alpha tubulin 0.0411 0.5368 0.4393
Echinococcus granulosus tubulin alpha 1C chain 0.0411 0.5368 0.4393
Loa Loa (eye worm) beta-tubulin 0.0557 1 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0557 1 1
Loa Loa (eye worm) tubulin alpha 2 0.0282 0.1249 0.1249
Plasmodium falciparum alpha tubulin 1 0.0411 0.5368 0.4393
Trichomonas vaginalis tubulin beta chain, putative 0.0411 0.5368 0.5368
Echinococcus multilocularis peroxisome assembly protein 26 0.0411 0.5368 0.4393
Loa Loa (eye worm) tubulin beta-1 chain 0.0557 1 1
Loa Loa (eye worm) hypothetical protein 0.0411 0.5368 0.5368
Entamoeba histolytica tubulin family protein 0.0557 1 1
Giardia lamblia Beta tubulin 0.0557 1 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.0557 1 1
Leishmania major beta tubulin 0.0557 1 1
Schistosoma mansoni alpha tubulin 0.0411 0.5368 0.4393
Loa Loa (eye worm) tubulin beta-2A chain 0.0557 1 1
Leishmania major beta tubulin 0.0557 1 1
Toxoplasma gondii alpha tubulin TUBA1 0.0411 0.5368 0.4393
Brugia malayi Tubulin alpha-2 chain 0.0411 0.5368 0.4393
Echinococcus multilocularis tubulin alpha 1C chain 0.0411 0.5368 0.4393
Schistosoma mansoni tubulin subunit beta 0.0557 1 1
Leishmania major alpha tubulin 0.0411 0.5368 0.4393
Echinococcus multilocularis tubulin alpha chain 0.0411 0.5368 0.4393
Leishmania major alpha tubulin 0.0411 0.5368 0.4393
Trypanosoma brucei alpha tubulin 0.0411 0.5368 0.4393
Schistosoma mansoni alpha tubulin 0.0411 0.5368 0.4393
Schistosoma mansoni tubulin subunit beta 0.0557 1 1
Echinococcus granulosus Tubulin alpha 1 chain 0.0411 0.5368 0.4393
Echinococcus granulosus tubulin beta 4A class IVa 0.0557 1 1
Leishmania major beta tubulin 0.0557 1 1
Leishmania major beta tubulin 0.0557 1 1
Echinococcus multilocularis tubulin alpha 3 chain 0.0411 0.5368 0.4393
Echinococcus multilocularis hypothetical protein 0.0411 0.5368 0.4393
Leishmania major beta tubulin 0.0557 1 1
Plasmodium vivax tubulin beta chain, putative 0.0557 1 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.0411 0.5368 0.5368
Echinococcus granulosus Tubulin beta 2C chain 0.0557 1 1
Leishmania major beta tubulin 0.0557 1 1
Brugia malayi Tubulin alpha chain 0.0411 0.5368 0.4393
Echinococcus multilocularis Tubulin beta 2C chain 0.0557 1 1
Echinococcus granulosus tubulin subunit TubB 0.0411 0.5368 0.4393
Trypanosoma cruzi alpha tubulin, putative 0.0411 0.5368 0.4393
Trypanosoma brucei beta tubulin 0.0557 1 1
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0282 0.1249 0.1249
Echinococcus granulosus tubulin alpha 3 chain 0.0411 0.5368 0.4393
Loa Loa (eye worm) BEN-1 protein 0.0557 1 1
Trichomonas vaginalis tubulin gamma chain, putative 0.0557 1 1
Loa Loa (eye worm) tubulin alpha 2 0.0282 0.1249 0.1249
Brugia malayi alpha-tubulin 0.0411 0.5368 0.4393
Plasmodium vivax tubulin alpha chain, putative 0.0411 0.5368 0.4393
Loa Loa (eye worm) tubulin alpha chain 0.0411 0.5368 0.5368
Trichomonas vaginalis tubulin, putative 0.0557 1 1
Plasmodium falciparum alpha tubulin 2 0.0411 0.5368 0.4393
Leishmania major beta tubulin 0.0557 1 1
Leishmania major alpha tubulin 0.0411 0.5368 0.4393
Entamoeba histolytica tubulin alpha chain, putative 0.0411 0.5368 0.4393
Entamoeba histolytica tubulin alpha-1 chain 0.0411 0.5368 0.4393
Echinococcus multilocularis tubulin alpha 3 chain 0.0411 0.5368 0.4393
Leishmania major beta tubulin 0.0557 1 1
Plasmodium vivax tubulin alpha chain, putative 0.0411 0.5368 0.4393
Echinococcus granulosus Tubulin beta 2C chain 0.0557 1 1
Leishmania major beta tubulin 0.0557 1 1
Leishmania major alpha tubulin 0.0411 0.5368 0.4393
Entamoeba histolytica tubulin family protein 0.0557 1 1
Trichomonas vaginalis tubulin beta chain, putative 0.0557 1 1
Echinococcus granulosus Tubulin alpha 1 chain 0.0411 0.5368 0.4393
Trypanosoma brucei beta tubulin 0.0557 1 1
Leishmania major beta tubulin 0.0557 1 1
Leishmania major beta tubulin 0.0557 1 1
Echinococcus multilocularis beta tubulin 0.0557 1 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0557 1 1
Echinococcus multilocularis tubulin alpha chain 0.0411 0.5368 0.4393
Trichomonas vaginalis tubulin epsilon chain, putative 0.0411 0.5368 0.5368
Echinococcus multilocularis tubulin alpha chain 0.0411 0.5368 0.4393
Echinococcus granulosus tubulin alpha 1C chain 0.0411 0.5368 0.4393
Echinococcus multilocularis tubulin alpha 1C chain 0.0411 0.5368 0.4393
Echinococcus multilocularis Tubulin beta 2C chain 0.0557 1 1
Echinococcus granulosus Tubulin beta 2C chain 0.0557 1 1
Toxoplasma gondii beta tubulin 0.0557 1 1
Loa Loa (eye worm) tubulin beta chain 0.0557 1 1
Loa Loa (eye worm) BEN-1 protein 0.0557 1 1
Echinococcus multilocularis tubulin beta 1 chain 0.0557 1 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0557 1 1
Leishmania major beta tubulin 0.0557 1 1
Trypanosoma cruzi beta tubulin, putative 0.0557 1 1
Loa Loa (eye worm) alpha-tubulin 0.0411 0.5368 0.5368
Leishmania major alpha tubulin 0.0411 0.5368 0.4393
Echinococcus multilocularis Tubulin alpha 1 chain 0.0411 0.5368 0.4393
Leishmania major alpha tubulin 0.0411 0.5368 0.4393
Trichomonas vaginalis tubulin beta chain, putative 0.0411 0.5368 0.5368

Activities

Activity type Activity value Assay description Source Reference
Log IC50 (functional) = 6.6 Inhibitory activity against MCP-1 induced Calcium flux in THP11-cells ChEMBL. 15729771

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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