Detailed information for compound 31121

Basic information

Technical information
  • TDR Targets ID: 31121
  • Name: 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarb amoyl]phenyl]methyl]-1-methyl-N-[4,4,4-triflu oro-3-(trifluoromethyl)butyl]indole-5-carboxa mide
  • MW: 669.634 | Formula: C31H29F6N3O5S
  • H donors: 2 H acceptors: 4 LogP: 6.78 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(ccc1Cc1cn(c2c1cc(cc2)C(=O)NCCC(C(F)(F)F)C(F)(F)F)C)C(=O)NS(=O)(=O)c1ccccc1C
  • InChi: 1S/C31H29F6N3O5S/c1-18-6-4-5-7-26(18)46(43,44)39-29(42)21-9-8-19(25(16-21)45-3)14-22-17-40(2)24-11-10-20(15-23(22)24)28(41)38-13-12-27(30(32,33)34)31(35,36)37/h4-11,15-17,27H,12-14H2,1-3H3,(H,38,41)(H,39,42)
  • InChiKey: DCILEHAEHCZYLS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[[2-methoxy-4-(o-tolylsulfonylcarbamoyl)phenyl]methyl]-1-methyl-N-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]indole-5-carboxamide
  • 3-[[2-methoxy-4-[(o-tolylsulfonylamino)-oxomethyl]phenyl]methyl]-1-methyl-N-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]-5-indolecarboxamide
  • 3-[2-methoxy-4-(o-tolylsulfonylcarbamoyl)benzyl]-1-methyl-N-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]indole-5-carboxamide
  • 3-[[2-methoxy-4-[[(2-methylphenyl)sulfonylamino]-oxomethyl]phenyl]methyl]-1-methyl-N-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]-5-indolecarboxamide
  • 3-[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]benzyl]-1-methyl-N-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]indole-5-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Cavia porcellus Cysteinyl leukotriene receptor 1 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 multilocularis allatostatin A receptor Cysteinyl leukotriene receptor 1   340 aa 318 aa 23.6 %
Schistosoma mansoni neuropeptide receptor Cysteinyl leukotriene receptor 1   340 aa 302 aa 23.8 %
Onchocerca volvulus Programmed cell death protein 5 homolog Cysteinyl leukotriene receptor 1   340 aa 286 aa 23.8 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 298 aa 21.5 %
Schistosoma mansoni peptide (allatostatin)-like receptor Cysteinyl leukotriene receptor 1   340 aa 309 aa 26.5 %
Schistosoma mansoni neuropeptide F-like receptor Cysteinyl leukotriene receptor 1   340 aa 279 aa 21.1 %
Schistosoma mansoni opsin-like receptor Cysteinyl leukotriene receptor 1   340 aa 324 aa 23.8 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Cysteinyl leukotriene receptor 1   340 aa 313 aa 21.4 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 303 aa 21.1 %
Echinococcus granulosus tachykinin peptides receptor 99D Cysteinyl leukotriene receptor 1   340 aa 309 aa 22.3 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Cysteinyl leukotriene receptor 1   340 aa 307 aa 25.1 %
Echinococcus multilocularis neuropeptide receptor Cysteinyl leukotriene receptor 1   340 aa 300 aa 24.7 %
Brugia malayi GnHR receptor homolog Cysteinyl leukotriene receptor 1   340 aa 317 aa 19.2 %
Echinococcus granulosus allatostatin A receptor Cysteinyl leukotriene receptor 1   340 aa 330 aa 23.6 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 304 aa 22.0 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 317 aa 25.2 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 317 aa 19.9 %
Echinococcus granulosus neuropeptide receptor Cysteinyl leukotriene receptor 1   340 aa 299 aa 24.1 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 311 aa 19.3 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 280 aa 26.8 %
Loa Loa (eye worm) neuropeptide F receptor Cysteinyl leukotriene receptor 1   340 aa 309 aa 23.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis thymidine kinase 0.024 0.0074 0.0057
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.3368 0.9279 1
Trichomonas vaginalis thymidine kinase, putative 0.025 0.0104 0.0203
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.3613 1 1
Trichomonas vaginalis conserved hypothetical protein 0.1602 0.4083 1
Giardia lamblia Thymidine kinase 0.025 0.0104 1
Trypanosoma cruzi thymidine kinase, putative 0.025 0.0104 0.0083
Trypanosoma brucei deoxyuridine triphosphatase, putative 0.0364 0.044 0.044
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0461 0.0724 0.0759
Schistosoma mansoni dihydrofolate reductase 0.0461 0.0724 0.078
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0461 0.0724 0.0759
Trypanosoma brucei thymidylate kinase, putative 0.0222 0.0021 0.0021
Echinococcus granulosus thymidine kinase 0.024 0.0074 0.0057
Trypanosoma cruzi deoxyuridine triphosphatase, putative 0.0364 0.044 0.0419
Echinococcus granulosus thymidine kinase 0.024 0.0074 0.0057
Echinococcus multilocularis dihydrofolate reductase 0.0461 0.0724 0.0759
Trypanosoma brucei thymidine kinase 0.025 0.0104 0.0104
Trypanosoma cruzi thymidine kinase, putative 0.025 0.0104 0.0083
Echinococcus multilocularis thymidylate synthase 0.3368 0.9279 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.1602 0.4083 0.407
Trichomonas vaginalis thymidine kinase, putative 0.025 0.0104 0.0203
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.3613 1 1
Leishmania major thymidine kinase, putative 0.025 0.0104 0.0083
Wolbachia endosymbiont of Brugia malayi thymidylate kinase 0.0222 0.0021 0.5
Echinococcus granulosus dihydrofolate reductase 0.0461 0.0724 0.0759
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.3613 1 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.3368 0.9279 1
Entamoeba histolytica thymidine kinase, putative 0.025 0.0104 1
Loa Loa (eye worm) dihydrofolate reductase 0.0461 0.0724 0.0759
Schistosoma mansoni thymidylate kinase 0.0222 0.0021 0.0023
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0461 0.0724 0.0759
Echinococcus multilocularis transfer RNA-Ile 0.024 0.0074 0.0057
Brugia malayi thymidylate synthase 0.3368 0.9279 1
Chlamydia trachomatis dihydrofolate reductase 0.0461 0.0724 1
Brugia malayi Dihydrofolate reductase 0.0461 0.0724 0.0759
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.3368 0.9279 1
Schistosoma mansoni thymidine kinase 0.024 0.0074 0.008
Brugia malayi dihydrofolate reductase family protein 0.0461 0.0724 0.0759
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.3613 1 1
Echinococcus granulosus thymidylate synthase 0.3368 0.9279 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.3613 1 1
Echinococcus multilocularis thymidine kinase 0.024 0.0074 0.0057
Schistosoma mansoni thymidylate kinase 0.0222 0.0021 0.0023
Mycobacterium ulcerans thymidylate synthase 0.3368 0.9279 1
Loa Loa (eye worm) thymidylate synthase 0.3368 0.9279 1
Treponema pallidum thymidylate kinase (tmk) 0.0222 0.0021 0.5
Trypanosoma brucei thymidylate kinase, putative 0.0222 0.0021 0.0021
Trichomonas vaginalis thymidine kinase, putative 0.025 0.0104 0.0203
Onchocerca volvulus 0.3368 0.9279 1
Echinococcus granulosus Thymidine kinase 2 mitochondrial 0.024 0.0074 0.0057
Trypanosoma cruzi deoxyuridine triphosphatase, putative 0.0364 0.044 0.0419
Brugia malayi hypothetical protein 0.1602 0.4083 0.4387
Schistosoma mansoni hypothetical protein 0.0222 0.0021 0.0023
Mycobacterium tuberculosis Hypothetical protein 0.1602 0.4083 0.4387
Leishmania major deoxyuridine triphosphatase, putative,dUTP diphosphatase 0.0364 0.044 0.0419

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 19 % Percent inhibition of protection from LTD4-induced dyspnea in a conscious guinea pig administered through oral route at a dose of 3 micromol/kg ChEMBL. 8176706
Ki (binding) = 1.2 nM Inhibition constant for displacement of [3H]-LTD4 on guinea pig lung parenchymal membranes ChEMBL. 8176706
Ki (binding) = 1.2 nM Inhibition constant for displacement of [3H]-LTD4 on guinea pig lung parenchymal membranes ChEMBL. 8176706
pKB (binding) = 9.3 Binding constant in guinea pig tracheal spirals with LTE4 ChEMBL. 8176706
pKB (binding) = 9.3 Binding constant in guinea pig tracheal spirals with LTE4 ChEMBL. 8176706

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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