Detailed information for compound 317677

Basic information

Technical information
  • TDR Targets ID: 317677
  • Name: 4-pentyl-N-[2-[2-[4-(trifluoromethyl)phenyl]- 1H-indol-3-yl]ethyl]benzenesulfonamide
  • MW: 514.602 | Formula: C28H29F3N2O2S
  • H donors: 2 H acceptors: 2 LogP: 7.94 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCc1ccc(cc1)S(=O)(=O)NCCc1c([nH]c2c1cccc2)c1ccc(cc1)C(F)(F)F
  • InChi: 1S/C28H29F3N2O2S/c1-2-3-4-7-20-10-16-23(17-11-20)36(34,35)32-19-18-25-24-8-5-6-9-26(24)33-27(25)21-12-14-22(15-13-21)28(29,30)31/h5-6,8-17,32-33H,2-4,7,18-19H2,1H3
  • InChiKey: KUSFUQUHGFZZCU-UHFFFAOYSA-N  

Network

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Synonyms

  • 4-amyl-N-[2-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]ethyl]benzenesulfonamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Oryctolagus cuniculus Arachidonate 15-lipoxygenase Starlite/ChEMBL 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus arachidonate 5 lipoxygenase Arachidonate 15-lipoxygenase   663 aa 676 aa 23.2 %
Echinococcus multilocularis arachidonate 5 lipoxygenase Arachidonate 15-lipoxygenase   663 aa 676 aa 22.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma cruzi solanesyl-diphosphate synthase 0.0109 0.0765 0.0765
Onchocerca volvulus NADH dehydrogenase (ubiquinone) complex I, assembly factor 6 homolog 0.0082 0 0.5
Entamoeba histolytica bifunctional short chain isoprenyl diphosphate synthase, putative 0.0109 0.0765 0.5
Plasmodium vivax geranylgeranyl pyrophosphate synthase 0.0431 1 1
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0431 1 0.5
Echinococcus granulosus prenyl decaprenyl diphosphate synthase 0.0109 0.0765 0.0765
Trypanosoma brucei farnesyl pyrophosphate synthase 0.0431 1 1
Loa Loa (eye worm) polyprenyl synthetase 0.0431 1 1
Trypanosoma cruzi polyprenyl synthase, putative 0.0109 0.0765 0.0765
Echinococcus multilocularis geranylgeranyl pyrophosphate synthase 0.0109 0.0765 0.0765
Echinococcus granulosus decaprenyl diphosphate synthase subunit 1 0.0109 0.0765 0.0765
Trypanosoma brucei squalene synthase, putative 0.0263 0.5194 0.4796
Mycobacterium leprae PROBABLE POLYPRENYL-DIPHOSPHATE SYNTHASE GRCC1 (POLYPRENYL PYROPHOSPHATE SYNTHETASE) 0.0109 0.0765 0.5
Schistosoma mansoni geranylgeranyl pyrophosphate synthase 0.0109 0.0765 0.0765
Echinococcus multilocularis decaprenyl diphosphate synthase subunit 1 0.0109 0.0765 0.0765
Entamoeba histolytica geranylgeranyl pyrophosphate synthase, putative 0.0109 0.0765 0.5
Loa Loa (eye worm) geranylgeranyl pyrophosphate synthetase 0.0109 0.0765 0.0765
Echinococcus multilocularis farnesyl pyrophosphate synthase 0.0431 1 1
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.0431 1 1
Trypanosoma cruzi solanesyl-diphosphate synthase, putative 0.0109 0.0765 0.0765
Mycobacterium ulcerans polyprenyl synthetase IdsB 0.0109 0.0765 0.0765
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative 0.0431 1 1
Schistosoma mansoni trans-prenyltransferase 0.0109 0.0765 0.0765
Echinococcus multilocularis prenyl (decaprenyl) diphosphate synthase 0.0109 0.0765 0.0765
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0109 0.0765 0.5
Trypanosoma cruzi squalene synthase, putative 0.0263 0.5194 0.5194
Mycobacterium tuberculosis Possible polyprenyl synthetase IdsB (polyprenyl transferase) (polyprenyl diphosphate synthase) 0.0109 0.0765 0.0765
Leishmania major solanesyl-diphosphate synthase, putative 0.0109 0.0765 0.0765
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) 0.0431 1 1
Mycobacterium tuberculosis Probable polyprenyl-diphosphate synthase GrcC2 (polyprenyl pyrophosphate synthetase) 0.0109 0.0765 0.0765
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0431 1 0.5
Chlamydia trachomatis geranylgeranyl pyrophosphate synthase 0.0109 0.0765 0.5
Entamoeba histolytica geranylgeranyl pyrophosphate synthetase, putative 0.0109 0.0765 0.5
Loa Loa (eye worm) polyprenyl synthetase 0.0109 0.0765 0.0765
Schistosoma mansoni glutathione synthetase 0.0109 0.0765 0.0765
Giardia lamblia Farnesyl diphosphate synthase 0.0431 1 0.5
Leishmania major polyprenyl synthase, putative 0.0109 0.0765 0.0765
Trypanosoma cruzi polyprenyl synthase, putative 0.0109 0.0765 0.0765
Treponema pallidum octaprenyl-diphosphate synthase 0.0109 0.0765 0.5
Mycobacterium ulcerans polyprenyl diphosphate synthetase, GrcC1 0.0109 0.0765 0.0765
Trypanosoma cruzi solanesyl-diphosphate synthase, putative 0.0109 0.0765 0.0765
Leishmania major squalene synthase, putative 0.0263 0.5194 0.5194
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0109 0.0765 0.5
Echinococcus granulosus farnesyl pyrophosphate synthase 0.0431 1 1
Trypanosoma cruzi farnesyl pyrophosphate synthase 0.0431 1 1
Mycobacterium tuberculosis Probable multifunctional geranylgeranyl pyrophosphate synthetase IdsA1 (GGPP synthetase) (ggppsase) (geranylgeranyl diphosphate 0.0109 0.0765 0.0765
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative 0.0431 1 1
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.0431 1 0.5
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0431 1 1
Schistosoma mansoni farnesyl pyrophosphate synthase 0.0431 1 1
Echinococcus granulosus geranylgeranyl pyrophosphate synthase 0.0109 0.0765 0.0765
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0431 1 1
Trypanosoma cruzi squalene synthase, putative 0.0263 0.5194 0.5194
Leishmania major farnesyl pyrophosphate synthase 0.0431 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.011 uM Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid ChEMBL. 15713402
IC50 (binding) = 0.011 uM Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid ChEMBL. 15713402
IC50 (binding) = 0.042 uM Inhibitory concentration against rabbit reticulocyte 15-lipoxygenase with substrate arachidonic acid ChEMBL. 15713402
IC50 (binding) = 0.042 uM Inhibitory concentration against rabbit reticulocyte 15-lipoxygenase with substrate arachidonic acid ChEMBL. 15713402

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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