Detailed information for compound 30552

Basic information

Technical information
  • TDR Targets ID: 30552
  • Name: N-(cyclopentylmethyl)-3-[[2-methoxy-4-[(2-met hylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1- methylindole-5-carboxamide
  • MW: 573.702 | Formula: C32H35N3O5S
  • H donors: 2 H acceptors: 4 LogP: 5.77 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(ccc1Cc1cn(c2c1cc(cc2)C(=O)NCC1CCCC1)C)C(=O)NS(=O)(=O)c1ccccc1C
  • InChi: 1S/C32H35N3O5S/c1-21-8-4-7-11-30(21)41(38,39)34-32(37)25-13-12-23(29(18-25)40-3)16-26-20-35(2)28-15-14-24(17-27(26)28)31(36)33-19-22-9-5-6-10-22/h4,7-8,11-15,17-18,20,22H,5-6,9-10,16,19H2,1-3H3,(H,33,36)(H,34,37)
  • InChiKey: FARHPKVVFVBCNT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(cyclopentylmethyl)-3-[[2-methoxy-4-(o-tolylsulfonylcarbamoyl)phenyl]methyl]-1-methyl-indole-5-carboxamide
  • N-(cyclopentylmethyl)-3-[[2-methoxy-4-[(o-tolylsulfonylamino)-oxomethyl]phenyl]methyl]-1-methyl-5-indolecarboxamide
  • N-(cyclopentylmethyl)-3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-indole-5-carboxamide
  • N-(cyclopentylmethyl)-3-[2-methoxy-4-(o-tolylsulfonylcarbamoyl)benzyl]-1-methyl-indole-5-carboxamide
  • N-(cyclopentylmethyl)-3-[[2-methoxy-4-[[(2-methylphenyl)sulfonylamino]-oxomethyl]phenyl]methyl]-1-methyl-5-indolecarboxamide
  • N-(cyclopentylmethyl)-3-[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]benzyl]-1-methyl-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
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 304 aa 22.0 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 317 aa 25.2 %
Echinococcus multilocularis neuropeptide receptor Cysteinyl leukotriene receptor 1   340 aa 300 aa 24.7 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Cysteinyl leukotriene receptor 1   340 aa 307 aa 25.1 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 298 aa 21.5 %
Echinococcus granulosus allatostatin A receptor Cysteinyl leukotriene receptor 1   340 aa 330 aa 23.6 %
Schistosoma mansoni opsin-like receptor Cysteinyl leukotriene receptor 1   340 aa 324 aa 23.8 %
Echinococcus granulosus neuropeptide receptor Cysteinyl leukotriene receptor 1   340 aa 299 aa 24.1 %
Onchocerca volvulus Programmed cell death protein 5 homolog Cysteinyl leukotriene receptor 1   340 aa 286 aa 23.8 %
Schistosoma mansoni peptide (allatostatin)-like receptor Cysteinyl leukotriene receptor 1   340 aa 309 aa 26.5 %
Loa Loa (eye worm) neuropeptide F receptor Cysteinyl leukotriene receptor 1   340 aa 309 aa 23.0 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 280 aa 26.8 %
Schistosoma mansoni neuropeptide F-like receptor Cysteinyl leukotriene receptor 1   340 aa 279 aa 21.1 %
Brugia malayi GnHR receptor homolog Cysteinyl leukotriene receptor 1   340 aa 317 aa 19.2 %
Echinococcus multilocularis allatostatin A receptor Cysteinyl leukotriene receptor 1   340 aa 318 aa 23.6 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 317 aa 19.9 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Cysteinyl leukotriene receptor 1   340 aa 313 aa 21.4 %
Schistosoma mansoni neuropeptide receptor Cysteinyl leukotriene receptor 1   340 aa 302 aa 23.8 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 311 aa 19.3 %
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Possible lipoprotein LppD 0.003 0.5 0.5
Echinococcus granulosus MACRO domain containing protein 2 0.003 0.5 0.5
Entamoeba histolytica hypothetical protein, conserved 0.003 0.5 0.5
Echinococcus multilocularis MACRO domain containing protein 2 0.003 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.003 0.5 0.5
Echinococcus multilocularis MACRO domain containing protein 2 0.003 0.5 0.5
Plasmodium vivax hypothetical protein, conserved 0.003 0.5 0.5
Mycobacterium ulcerans lipoprotein LppD 0.003 0.5 0.5
Echinococcus granulosus MACRO domain containing protein 2 0.003 0.5 0.5
Trypanosoma brucei Macro domain containing protein, putative 0.003 0.5 0.5
Trypanosoma cruzi Macro domain containing protein, putative 0.003 0.5 0.5
Trichomonas vaginalis ganglioside induced differentiation associated protein, putative 0.003 0.5 0.5
Trypanosoma cruzi Macro domain containing protein, putative 0.003 0.5 0.5
Entamoeba histolytica hypothetical protein, conserved 0.003 0.5 0.5
Toxoplasma gondii macro domain-containing protein 0.003 0.5 0.5
Plasmodium falciparum Appr-1-p processing domain protein 0.003 0.5 0.5
Trichomonas vaginalis ganglioside induced differentiation associated protein, putative 0.003 0.5 0.5
Schistosoma mansoni hypothetical protein 0.003 0.5 0.5
Entamoeba histolytica hypothetical protein, conserved 0.003 0.5 0.5
Schistosoma mansoni hypothetical protein 0.003 0.5 0.5
Trichomonas vaginalis ganglioside induced differentiation associated protein, putative 0.003 0.5 0.5
Giardia lamblia Protein LRP16 0.003 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 0.69 uM kg-1 Effective dose against LTD4-induced bronchoconstriction in guinea pig after intravenous administration ChEMBL. 8381184
ED50 (functional) = 0.69 uM kg-1 Inhibition of percent protection from LTD4-induced dyspnea in a conscious guinea pig administered intravenously ChEMBL. 8176706
ED50 (functional) = 0.69 uM kg-1 Inhibition of percent protection from LTD4-induced dyspnea in a conscious guinea pig administered intravenously ChEMBL. 8176706
ED50 (functional) = 19.2 uM kg-1 Effective dose against LTD4-induced bronchoconstriction in guinea pig after peroral administration ChEMBL. 8381184
ED50 (functional) = 19.2 uM kg-1 Effective dose for the inhibition of percent protection from LTD4-induced dyspnea in a conscious guinea pig administered through oral route ChEMBL. 8176706
ED50 (functional) = 19.2 uM kg-1 Effective dose for the inhibition of percent protection from LTD4-induced dyspnea in a conscious guinea pig administered through oral route ChEMBL. 8176706
Inhibition (functional) = 36 % Inhibition of LTE4 (8 nM) induced contraction of guinea pig tracheal spirals at a concentration of 10 nM ChEMBL. 1320123
KB (functional) = 0.00000000428 M Dissociation constant on guinea pig tracheal spirals utilizing LTE4 as agonist ChEMBL. 1320123
Kb (functional) = 0.00000000428 M Dissociation constant on guinea pig tracheal spirals utilizing LTE4 as agonist ChEMBL. 1320123
Ki (binding) = -8.5 Binding affinity to the leukotriene receptor (LTD4) from guinea pig lung parenchymal membranes assayed using [3H]-LTD4 as radioligand ChEMBL. 8381184
Ki (binding) = 3.2 nM Inhibition constant for displacement of [3H]-LTD4 on guinea pig lung parenchymal membranes ChEMBL. 8176706
Ki (binding) = 3.2 nM Inhibition constant for displacement of [3H]-LTD4 on guinea pig lung parenchymal membranes ChEMBL. 8176706
Ki (functional) = 3.21 nM Compound was evaluated for the displacement of [3H]-LTD4 on guinea pig lung parenchymal membranes ChEMBL. 1320123
Log Ki (binding) = 8.5 Binding affinity to the leukotriene receptor (LTD4) from guinea pig lung parenchymal membranes assayed using [3H]-LTD4 as radioligand ChEMBL. 8381184
pKB (binding) = 8.4 Binding affinity against leukotriene receptor (LTE4) from guinea pig tracheal spirals ChEMBL. 8381184
pKB (binding) = 8.4 Binding affinity against leukotriene receptor (LTE4) from guinea pig tracheal spirals ChEMBL. 8381184
pKB (binding) = 8.4 Binding constant in guinea pig tracheal spirals with LTE4 ChEMBL. 8176706
Ratio (functional) = 28 ED50 ratio of LTD4 peroral administration / LTD4 intravenous administration ChEMBL. 8381184
Ratio (functional) = 28 ED50(p.o.)/ED50(i.v.) ratio of the compound 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

3 literature references were collected for this gene.

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