Detailed information for compound 1136912

Basic information

Technical information
  • TDR Targets ID: 1136912
  • Name: butyl N-[3-[4-[(3-methyl-2,5-dioxoimidazolidi n-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiop hen-2-yl]sulfonylcarbamate
  • MW: 521.649 | Formula: C24H31N3O6S2
  • H donors: 1 H acceptors: 5 LogP: 4.48 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCOC(=O)NS(=O)(=O)c1sc(cc1c1ccc(cc1)CN1C(=O)CN(C1=O)C)CC(C)C
  • InChi: 1S/C24H31N3O6S2/c1-5-6-11-33-23(29)25-35(31,32)22-20(13-19(34-22)12-16(2)3)18-9-7-17(8-10-18)14-27-21(28)15-26(4)24(27)30/h7-10,13,16H,5-6,11-12,14-15H2,1-4H3,(H,25,29)
  • InChiKey: KTVAKYJUYIFQFY-UHFFFAOYSA-N  

Network

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Synonyms

  • butyl N-[[5-isobutyl-3-[4-[(3-methyl-2,5-dioxo-imidazolidin-1-yl)methyl]phenyl]-2-thienyl]sulfonyl]carbamate
  • N-[[5-isobutyl-3-[4-[(3-methyl-2,5-dioxo-1-imidazolidinyl)methyl]phenyl]-2-thienyl]sulfonyl]carbamic acid butyl ester
  • N-[[3-[4-[(2,5-diketo-3-methyl-imidazolidin-1-yl)methyl]phenyl]-5-isobutyl-2-thienyl]sulfonyl]carbamic acid butyl ester
  • butyl N-[3-[4-[(3-methyl-2,5-dioxo-imidazolidin-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Sus scrofa Angiotensin type II receptor 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 cytosolic 5' nucleotidase III Angiotensin type II receptor   137 aa 122 aa 24.6 %
Echinococcus granulosus g protein coupled receptor Angiotensin type II receptor   137 aa 129 aa 23.3 %
Brugia malayi neuropeptide F receptor Angiotensin type II receptor   137 aa 125 aa 24.8 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Angiotensin type II receptor   137 aa 165 aa 19.4 %
Loa Loa (eye worm) hypothetical protein Angiotensin type II receptor   137 aa 127 aa 26.8 %
Schistosoma japonicum ko:K04224 tachykinin receptor 3, putative Angiotensin type II receptor   137 aa 115 aa 27.0 %
Onchocerca volvulus Angiotensin type II receptor   137 aa 137 aa 29.9 %
Onchocerca volvulus Angiotensin type II receptor   137 aa 129 aa 24.0 %
Echinococcus multilocularis allatostatin A receptor Angiotensin type II receptor   137 aa 123 aa 28.5 %
Onchocerca volvulus Angiotensin type II receptor   137 aa 120 aa 27.5 %
Echinococcus multilocularis g protein coupled receptor Angiotensin type II receptor   137 aa 129 aa 23.3 %
Loa Loa (eye worm) hypothetical protein Angiotensin type II receptor   137 aa 136 aa 25.7 %
Loa Loa (eye worm) hypothetical protein Angiotensin type II receptor   137 aa 138 aa 26.1 %
Cryptosporidium hominis testis specific leucine rich repeat protein Angiotensin type II receptor   137 aa 114 aa 27.2 %
Brugia malayi putative neuropeptide receptor Angiotensin type II receptor   137 aa 125 aa 30.4 %
Schistosoma japonicum ko:K04233 galanin receptor, invertebrate, putative Angiotensin type II receptor   137 aa 115 aa 24.3 %
Schistosoma mansoni neuropeptide receptor Angiotensin type II receptor   137 aa 136 aa 28.7 %
Echinococcus granulosus g protein coupled receptor Angiotensin type II receptor   137 aa 112 aa 20.5 %
Brugia malayi ORL1-like opioid receptor Angiotensin type II receptor   137 aa 117 aa 27.4 %
Schistosoma mansoni neuropeptide f receptor 76f Angiotensin type II receptor   137 aa 129 aa 24.8 %
Brugia malayi AKH receptor Angiotensin type II receptor   137 aa 133 aa 24.1 %
Echinococcus granulosus neuropeptide Y receptor Angiotensin type II receptor   137 aa 125 aa 23.2 %
Echinococcus multilocularis neuropeptide receptor Angiotensin type II receptor   137 aa 144 aa 21.5 %
Echinococcus granulosus allatostatin A receptor Angiotensin type II receptor   137 aa 123 aa 27.6 %
Onchocerca volvulus Angiotensin type II receptor   137 aa 122 aa 23.8 %
Schistosoma mansoni peptide (allatostatin)-like receptor Angiotensin type II receptor   137 aa 120 aa 25.0 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Angiotensin type II receptor   137 aa 136 aa 28.7 %
Schistosoma mansoni neuropeptide receptor Angiotensin type II receptor   137 aa 120 aa 25.8 %
Schistosoma japonicum Rhodopsin, putative Angiotensin type II receptor   137 aa 137 aa 25.5 %
Brugia malayi Tachykinin-like peptides receptor 99D Angiotensin type II receptor   137 aa 119 aa 24.4 %
Schistosoma mansoni neuropeptide receptor Angiotensin type II receptor   137 aa 167 aa 25.1 %
Onchocerca volvulus Putative beta-1,3-glucuronyltransferase Angiotensin type II receptor   137 aa 133 aa 21.8 %
Echinococcus granulosus neuropeptide receptor Angiotensin type II receptor   137 aa 144 aa 21.5 %
Onchocerca volvulus Angiotensin type II receptor   137 aa 144 aa 22.2 %
Loa Loa (eye worm) neuropeptide F receptor Angiotensin type II receptor   137 aa 124 aa 26.6 %
Brugia malayi G-protein coupled receptor Angiotensin type II receptor   137 aa 133 aa 22.6 %
Echinococcus multilocularis neuropeptide Y receptor Angiotensin type II receptor   137 aa 125 aa 23.2 %
Loa Loa (eye worm) unidentified vitellogenin-linked transcript protein 6 Angiotensin type II receptor   137 aa 125 aa 24.0 %
Trypanosoma congolense hypothetical protein, conserved Angiotensin type II receptor   137 aa 142 aa 27.5 %
Loa Loa (eye worm) hypothetical protein Angiotensin type II receptor   137 aa 122 aa 24.6 %
Cryptosporidium parvum leucine-rich repeat protein Angiotensin type II receptor   137 aa 114 aa 27.2 %
Schistosoma japonicum 5-hydroxytryptamine receptor 4, putative Angiotensin type II receptor   137 aa 147 aa 20.4 %
Schistosoma japonicum 5-hydroxytryptamine receptor, putative Angiotensin type II receptor   137 aa 134 aa 21.6 %
Brugia malayi Unidentified vitellogenin-linked transcript protein 6, putative Angiotensin type II receptor   137 aa 144 aa 24.3 %
Echinococcus granulosus tachykinin peptides receptor 99D Angiotensin type II receptor   137 aa 137 aa 29.2 %
Echinococcus multilocularis tachykinin peptides receptor 99D Angiotensin type II receptor   137 aa 127 aa 29.1 %
Onchocerca volvulus Angiotensin type II receptor   137 aa 124 aa 24.2 %
Echinococcus multilocularis g protein coupled receptor Angiotensin type II receptor   137 aa 112 aa 22.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 1 1
Echinococcus granulosus intermediate filament protein 0.0028 1 1
Schistosoma mansoni lamin 0.0028 1 0.5
Echinococcus granulosus lamin 0.0028 1 1
Loa Loa (eye worm) intermediate filament protein 0.0028 1 1
Onchocerca volvulus 0.0028 1 0.5
Echinococcus granulosus lamin dm0 0.0028 1 1
Schistosoma mansoni lamin 0.0028 1 0.5
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.1333 0.1333
Brugia malayi Intermediate filament tail domain containing protein 0.0028 1 1
Schistosoma mansoni intermediate filament proteins 0.0028 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0013 0.0342 0.0342
Echinococcus multilocularis lamin dm0 0.0028 1 1
Echinococcus multilocularis lamin 0.0028 1 1
Loa Loa (eye worm) hypothetical protein 0.0028 1 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.9658 0.9658
Echinococcus multilocularis musashi 0.0028 1 1
Onchocerca volvulus 0.0028 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (ADMET) = 25 % Inhibition of human recombinant CYP3A4 at 10 uM by spectrofluorimetry ChEMBL. 20493713
Inhibition (ADMET) = 40 % Inhibition of human recombinant CYP2C9 at 10 uM by spectrofluorimetry ChEMBL. 20493713
Ki (binding) = 68.6 nM Displacement of [125I]angiotensin 2 from AT2 receptor in pig uterus membrane after 1.5 hrs by gamma counting ChEMBL. 20493713

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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