Detailed information for compound 344460

Basic information

Technical information
  • TDR Targets ID: 344460
  • Name: (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2 -(2-methylpropoxycarbonylamino)acetyl]amino]- 5-methylhexanoyl]amino]-2-oxohexanoyl]amino]a cetyl]amino]-2-phenylacetic acid
  • MW: 701.85 | Formula: C36H55N5O9
  • H donors: 6 H acceptors: 8 LogP: 5.6 Rotable bonds: 26
    Rule of 5 violations (Lipinski): 3
  • SMILES: CCCC(C(=O)C(=O)NCC(=O)N[C@@H](c1ccccc1)C(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)C)CCC(C)C
  • InChi: 1S/C36H55N5O9/c1-6-13-26(31(43)34(46)37-20-28(42)40-30(35(47)48)25-16-11-8-12-17-25)38-32(44)27(19-18-22(2)3)39-33(45)29(24-14-9-7-10-15-24)41-36(49)50-21-23(4)5/h8,11-12,16-17,22-24,26-27,29-30H,6-7,9-10,13-15,18-21H2,1-5H3,(H,37,46)(H,38,44)(H,39,45)(H,40,42)(H,41,49)(H,47,48)/t26?,27-,29-,30-/m0/s1
  • InChiKey: DXVWBGGHXAXREN-AGDVDVTHSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(isobutoxycarbonylamino)acetyl]amino]-5-methyl-hexanoyl]amino]-2-oxo-hexanoyl]amino]acetyl]amino]-2-phenyl-acetic acid
  • (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-[[isobutoxy(oxo)methyl]amino]-1-oxoethyl]amino]-5-methyl-1-oxohexyl]amino]-1,2-dioxohexyl]amino]-1-oxoethyl]amino]-2-phenylacetic acid
  • (2S)-2-[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)ethanoyl]amino]-5-methyl-hexanoyl]amino]-2-oxo-hexanoyl]amino]ethanoylamino]-2-phenyl-ethanoic acid
  • (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(isobutoxycarbonylamino)acetyl]amino]-5-methyl-hexanoyl]amino]-2-keto-hexanoyl]amino]acetyl]amino]-2-phenyl-acetic acid
  • AIDS-340144
  • AIDS340144
  • Benzeneacetic acid, a-[[(9S,12S)-12-cyclohexyl-17-methyl-9-(3-methylbutyl)-1,4,5,8,11,14-hexaoxo-6-propyl-15-oxa-3,7,10,13-tetraazaoctadec-1-yl]amino]-, (aS)-

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Hepatitis C virus Hepatitis C virus NS3 protease/helicase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium yoelii RNA helicase-1 Get druggable targets OG5_126984 All targets in OG5_126984
Cryptosporidium hominis eukaryotic initiation factor 4A (eIF4A) (eIF-4A) Get druggable targets OG5_126984 All targets in OG5_126984
Trypanosoma brucei gambiense eukaryotic initiation factor 4a, putative Get druggable targets OG5_126984 All targets in OG5_126984
Leishmania mexicana Get druggable targets OG5_126984 All targets in OG5_126984
Theileria parva RNA helicase-1, putative Get druggable targets OG5_126984 All targets in OG5_126984
Plasmodium falciparum eukaryotic initiation factor 4A Get druggable targets OG5_126984 All targets in OG5_126984
Schistosoma japonicum ATP-dependent RNA helicase eIF4A, putative Get druggable targets OG5_126984 All targets in OG5_126984
Leishmania infantum eukaryotic initiation factor 4a, putative Get druggable targets OG5_126984 All targets in OG5_126984
Plasmodium berghei eukaryotic initiation factor 4a, putative Get druggable targets OG5_126984 All targets in OG5_126984
Leishmania braziliensis eukaryotic initiation factor 4a, putative Get druggable targets OG5_126984 All targets in OG5_126984
Trypanosoma congolense eukaryotic initiation factor 4a, putative Get druggable targets OG5_126984 All targets in OG5_126984
Giardia lamblia Translation initiation factor eIF-4A, putative Get druggable targets OG5_126984 All targets in OG5_126984
Toxoplasma gondii eukaryotic initiation factor-4A, putative Get druggable targets OG5_126984 All targets in OG5_126984
Neospora caninum DEAD-box ATP-dependent RNA helicase 34 (EC 3.6.1.-), related Get druggable targets OG5_126984 All targets in OG5_126984
Echinococcus granulosus eukaryotic initiation factor 4A Get druggable targets OG5_126984 All targets in OG5_126984
Trypanosoma brucei Eukaryotic initiation factor 4A-1 Get druggable targets OG5_126984 All targets in OG5_126984
Brugia malayi eukaryotic initiation factor 4A Get druggable targets OG5_126984 All targets in OG5_126984
Plasmodium vivax RNA helicase-1, putative Get druggable targets OG5_126984 All targets in OG5_126984
Schistosoma japonicum Eukaryotic initiation factor 4A-II, putative Get druggable targets OG5_126984 All targets in OG5_126984
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) Get druggable targets OG5_126984 All targets in OG5_126984
Schistosoma japonicum Eukaryotic initiation factor 4A-III, putative Get druggable targets OG5_126984 All targets in OG5_126984
Leishmania donovani Eukaryotic initiation factor 4A-1 Get druggable targets OG5_126984 All targets in OG5_126984
Plasmodium knowlesi eukaryotic initiation factor 4a, putative Get druggable targets OG5_126984 All targets in OG5_126984
Babesia bovis eukaryotic translation initiation factor 4A, putative Get druggable targets OG5_126984 All targets in OG5_126984
Echinococcus granulosus eukaryotic initiation factor 4A III Get druggable targets OG5_126984 All targets in OG5_126984
Cryptosporidium parvum eukaryotic initiation factor 4A (eIF4A) (eIF-4A) Get druggable targets OG5_126984 All targets in OG5_126984
Candida albicans similar to S. cerevisiae TIF1 (YKR059W) and TIF2 (YJL138C) translation initiation factor eIF4A subunit Get druggable targets OG5_126984 All targets in OG5_126984
Leishmania major eukaryotic initiation factor 4a, putative Get druggable targets OG5_126984 All targets in OG5_126984
Onchocerca volvulus Eukaryotic initiation factor 4A homolog Get druggable targets OG5_126984 All targets in OG5_126984
Candida albicans similar to S. cerevisiae TIF1 (YKR059W) and TIF2 (YJL138C) translation initiation factor eIF4A subunit Get druggable targets OG5_126984 All targets in OG5_126984
Schistosoma mansoni DEAD box ATP-dependent RNA helicase Get druggable targets OG5_126984 All targets in OG5_126984
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative Get druggable targets OG5_126984 All targets in OG5_126984
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative Get druggable targets OG5_126984 All targets in OG5_126984
Treponema pallidum ATP-dependent RNA helicase Get druggable targets OG5_126984 All targets in OG5_126984
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 Get druggable targets OG5_126984 All targets in OG5_126984
Entamoeba histolytica DEAD/DEAH box helicase, putative Get druggable targets OG5_126984 All targets in OG5_126984
Leishmania infantum eukaryotic initiation factor 4a, putative Get druggable targets OG5_126984 All targets in OG5_126984
Schistosoma mansoni DEAD box ATP-dependent RNA helicase Get druggable targets OG5_126984 All targets in OG5_126984
Echinococcus multilocularis eukaryotic initiation factor 4A III Get druggable targets OG5_126984 All targets in OG5_126984
Leishmania major eukaryotic initiation factor 4a, putative Get druggable targets OG5_126984 All targets in OG5_126984
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126984 All targets in OG5_126984
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative Get druggable targets OG5_126984 All targets in OG5_126984
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 Get druggable targets OG5_126984 All targets in OG5_126984
Echinococcus multilocularis eukaryotic initiation factor 4A Get druggable targets OG5_126984 All targets in OG5_126984
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0204 0.2745 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0204 0.2745 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0204 0.2745 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0204 0.2745 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0204 0.2745 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0204 0.2745 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0204 0.2745 1
Loa Loa (eye worm) hypothetical protein 0.0204 0.2745 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0204 0.2745 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0204 0.2745 0.2745
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0204 0.2745 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0204 0.2745 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0204 0.2745 1
Onchocerca volvulus 0.0204 0.2745 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0204 0.2745 1
Loa Loa (eye worm) hypothetical protein 0.0204 0.2745 1
Schistosoma mansoni retinoic acid receptor RXR 0.0204 0.2745 0.2745
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0204 0.2745 1
Brugia malayi ecdysteroid receptor 0.0204 0.2745 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0204 0.2745 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0204 0.2745 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0204 0.2745 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0204 0.2745 1
Onchocerca volvulus Bile acid receptor homolog 0.0204 0.2745 0.5
Loa Loa (eye worm) hypothetical protein 0.0204 0.2745 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0204 0.2745 0.5
Brugia malayi steroid hormone receptor 0.0204 0.2745 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0204 0.2745 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0204 0.2745 0.2745
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0204 0.2745 0.2745
Brugia malayi Nuclear hormone receptor-like 1 0.0204 0.2745 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0204 0.2745 1
Echinococcus granulosus ecdysone induced protein 78C 0.0204 0.2745 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0204 0.2745 1
Schistosoma mansoni thyroid hormone receptor 0.0204 0.2745 0.2745
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0204 0.2745 1
Brugia malayi nuclear receptor NHR-88 0.0204 0.2745 1
Echinococcus multilocularis FTZ F1 alpha 0.0204 0.2745 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0204 0.2745 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0204 0.2745 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0204 0.2745 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0204 0.2745 0.2745
Loa Loa (eye worm) steroid hormone receptor 0.0204 0.2745 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0204 0.2745 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0204 0.2745 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0204 0.2745 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0204 0.2745 1
Echinococcus granulosus FTZ F1 alpha 0.0204 0.2745 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0204 0.2745 0.2745
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0204 0.2745 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0204 0.2745 1
Loa Loa (eye worm) hypothetical protein 0.0204 0.2745 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0204 0.2745 1
Loa Loa (eye worm) hypothetical protein 0.0204 0.2745 1
Schistosoma mansoni thyroid hormone receptor 0.0204 0.2745 0.2745
Loa Loa (eye worm) hypothetical protein 0.0204 0.2745 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0204 0.2745 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0204 0.2745 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0204 0.2745 1
Brugia malayi Steroid receptor seven-up type 2 0.0204 0.2745 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0204 0.2745 0.2745
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0204 0.2745 1
Loa Loa (eye worm) hypothetical protein 0.0204 0.2745 1
Schistosoma mansoni RAR-like nuclear receptor 0.0204 0.2745 0.2745
Schistosoma mansoni coup transcription factor 0.0204 0.2745 0.2745
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0204 0.2745 0.2745
Brugia malayi nuclear hormone receptor 0.0204 0.2745 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0204 0.2745 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0204 0.2745 1
Schistosoma mansoni nuclear hormone receptor 0.0204 0.2745 0.2745
Loa Loa (eye worm) hypothetical protein 0.0204 0.2745 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.31 uM Inhibitory activity against HCV NS3 serine protease 1 ChEMBL. 16112862
Ki (binding) = 0.31 uM Inhibitory activity against HCV NS3 serine protease 1 ChEMBL. 16112862

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.