Detailed information for compound 30510

Basic information

Technical information
  • TDR Targets ID: 30510
  • Name: 3-[[4-[(2-chlorophenyl)sulfonylcarbamoyl]-2-m ethoxyphenyl]methyl]-1-methyl-N-(4,4,4-triflu oro-2-methylbutyl)indole-5-carboxamide
  • MW: 636.082 | Formula: C30H29ClF3N3O5S
  • H donors: 2 H acceptors: 4 LogP: 6.47 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(ccc1Cc1cn(c2c1cc(cc2)C(=O)NCC(CC(F)(F)F)C)C)C(=O)NS(=O)(=O)c1ccccc1Cl
  • InChi: 1S/C30H29ClF3N3O5S/c1-18(15-30(32,33)34)16-35-28(38)20-10-11-25-23(13-20)22(17-37(25)2)12-19-8-9-21(14-26(19)42-3)29(39)36-43(40,41)27-7-5-4-6-24(27)31/h4-11,13-14,17-18H,12,15-16H2,1-3H3,(H,35,38)(H,36,39)
  • InChiKey: MJWQTWNKARUKNU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[[4-[(2-chlorophenyl)sulfonylcarbamoyl]-2-methoxy-phenyl]methyl]-1-methyl-N-(4,4,4-trifluoro-2-methyl-butyl)indole-5-carboxamide
  • 3-[[4-[[(2-chlorophenyl)sulfonylamino]-oxomethyl]-2-methoxyphenyl]methyl]-1-methyl-N-(4,4,4-trifluoro-2-methylbutyl)-5-indolecarboxamide
  • 3-[4-[(2-chlorophenyl)sulfonylcarbamoyl]-2-methoxy-benzyl]-1-methyl-N-(4,4,4-trifluoro-2-methyl-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
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 317 aa 25.2 %
Echinococcus granulosus allatostatin A receptor Cysteinyl leukotriene receptor 1   340 aa 330 aa 23.6 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Cysteinyl leukotriene receptor 1   340 aa 307 aa 25.1 %
Loa Loa (eye worm) neuropeptide F receptor Cysteinyl leukotriene receptor 1   340 aa 309 aa 23.0 %
Echinococcus multilocularis allatostatin A receptor Cysteinyl leukotriene receptor 1   340 aa 318 aa 23.6 %
Schistosoma mansoni peptide (allatostatin)-like receptor Cysteinyl leukotriene receptor 1   340 aa 309 aa 26.5 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 280 aa 26.8 %
Brugia malayi GnHR receptor homolog Cysteinyl leukotriene receptor 1   340 aa 317 aa 19.2 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 311 aa 19.3 %
Schistosoma mansoni neuropeptide receptor Cysteinyl leukotriene receptor 1   340 aa 302 aa 23.8 %
Schistosoma mansoni neuropeptide F-like receptor Cysteinyl leukotriene receptor 1   340 aa 279 aa 21.1 %
Echinococcus granulosus tachykinin peptides receptor 99D Cysteinyl leukotriene receptor 1   340 aa 309 aa 22.3 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 304 aa 22.0 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 298 aa 21.5 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Cysteinyl leukotriene receptor 1   340 aa 313 aa 21.4 %
Echinococcus granulosus neuropeptide receptor Cysteinyl leukotriene receptor 1   340 aa 299 aa 24.1 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 317 aa 19.9 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 303 aa 21.1 %
Echinococcus multilocularis neuropeptide receptor Cysteinyl leukotriene receptor 1   340 aa 300 aa 24.7 %
Schistosoma mansoni opsin-like receptor Cysteinyl leukotriene receptor 1   340 aa 324 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.0003 0.5 0.5
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0003 0.5 0.5
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0003 0.5 0.5
Brugia malayi Cytochrome P450 family protein 0.0003 0.5 0.5
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0003 0.5 0.5
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0003 0.5 0.5
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0003 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0003 0.5 0.5
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0003 0.5 0.5
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0003 0.5 0.5
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0003 0.5 0.5
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0003 0.5 0.5
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.0003 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0003 0.5 0.5
Brugia malayi cytochrome P450 0.0003 0.5 0.5
Loa Loa (eye worm) CYP4Cod1 0.0003 0.5 0.5
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0003 0.5 0.5
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0003 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0003 0.5 0.5
Schistosoma mansoni cytochrome P450 0.0003 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0003 0.5 0.5
Schistosoma mansoni hypothetical protein 0.0003 0.5 0.5
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0003 0.5 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0003 0.5 0.5
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0003 0.5 0.5
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0003 0.5 0.5
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0003 0.5 0.5
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0003 0.5 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0003 0.5 0.5
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0003 0.5 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0003 0.5 0.5
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0003 0.5 0.5
Toxoplasma gondii cytochrome p450 superfamily protein 0.0003 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0003 0.5 0.5
Mycobacterium leprae putative cytochrome p450 0.0003 0.5 0.5
Leishmania major cytochrome p450-like protein 0.0003 0.5 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0003 0.5 0.5
Leishmania major cytochrome p450-like protein 0.0003 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0003 0.5 0.5
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.0003 0.5 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0003 0.5 0.5
Trypanosoma brucei cytochrome P450, putative 0.0003 0.5 0.5
Echinococcus granulosus cytochrome P450 2K1 0.0003 0.5 0.5
Leishmania major cytochrome p450-like protein 0.0003 0.5 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0003 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0003 0.5 0.5
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0003 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0003 0.5 0.5
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0003 0.5 0.5
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0003 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0003 0.5 0.5
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0003 0.5 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0003 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0003 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0003 0.5 0.5
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0003 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0003 0.5 0.5
Loa Loa (eye worm) cytochrome P450 0.0003 0.5 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0003 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0003 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0003 0.5 0.5
Echinococcus multilocularis 0.0003 0.5 0.5
Brugia malayi Cytochrome P450 family protein 0.0003 0.5 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0003 0.5 0.5
Brugia malayi Cytochrome P450 family protein 0.0003 0.5 0.5
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0003 0.5 0.5
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0003 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0003 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 0.024 uM kg-1 Inhibition of percent protection from LTD4-induced dyspnea in a conscious guinea pig administered intravenously ChEMBL. 8176706
ED50 (functional) = 0.024 uM kg-1 Inhibition of percent protection from LTD4-induced dyspnea in a conscious guinea pig administered intravenously ChEMBL. 8176706
ED50 (functional) = 2.5 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) = 2.5 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
Ki (binding) = 0.57 nM Inhibition constant for displacement of [3H]-LTD4 on guinea pig lung parenchymal membranes ChEMBL. 8176706
Ki (binding) = 0.57 nM Inhibition constant for displacement of [3H]-LTD4 on guinea pig lung parenchymal membranes ChEMBL. 8176706
pKB (binding) = 9.7 Binding constant in guinea pig tracheal spirals with LTE4 ChEMBL. 8176706
Ratio (functional) = 110 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

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.