Detailed information for compound 320304

Basic information

Technical information
  • TDR Targets ID: 320304
  • Name: 2-[3-[2-[[(2S)-4,4-difluoro-2-[[(2S,4S)-1-[(2 S)-3-methyl-2-(2-methylpropoxycarbonylamino)b utanoyl]-4-phenylpyrrolidine-2-carbonyl]amino ]butanoyl]amino]ethyl]phenoxy]-2-phenylacetic acid
  • MW: 764.855 | Formula: C41H50F2N4O8
  • H donors: 4 H acceptors: 6 LogP: 7.24 Rotable bonds: 23
    Rule of 5 violations (Lipinski): 2
  • SMILES: FC(C[C@@H](C(=O)NCCc1cccc(c1)OC(c1ccccc1)C(=O)O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)OCC(C)C)c1ccccc1)F
  • InChi: 1S/C41H50F2N4O8/c1-25(2)24-54-41(53)46-35(26(3)4)39(50)47-23-30(28-13-7-5-8-14-28)21-33(47)38(49)45-32(22-34(42)43)37(48)44-19-18-27-12-11-17-31(20-27)55-36(40(51)52)29-15-9-6-10-16-29/h5-17,20,25-26,30,32-36H,18-19,21-24H2,1-4H3,(H,44,48)(H,45,49)(H,46,53)(H,51,52)/t30-,32+,33+,35+,36?/m1/s1
  • InChiKey: GSVABYIDKWHKNL-XFHHEYOWSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[3-[2-[[(2S)-4,4-difluoro-2-[[(2S,4S)-1-[(2S)-2-(isobutoxycarbonylamino)-3-methyl-butanoyl]-4-phenyl-pyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]phenoxy]-2-phenyl-acetic acid
  • 2-[3-[2-[[(2S)-4,4-difluoro-2-[[[(2S,4S)-1-[(2S)-2-[[isobutoxy(oxo)methyl]amino]-3-methyl-1-oxobutyl]-4-phenyl-2-pyrrolidinyl]-oxomethyl]amino]-1-oxobutyl]amino]ethyl]phenoxy]-2-phenylacetic acid
  • 2-[3-[2-[[(2S)-4,4-difluoro-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenyl-pyrrolidin-2-yl]carbonylamino]butanoyl]amino]ethyl]phenoxy]-2-phenyl-ethanoic acid
  • 2-[3-[2-[[(2S)-4,4-difluoro-2-[[(2S,4S)-1-[(2S)-2-(isobutoxycarbonylamino)-3-methyl-butanoyl]-4-phenyl-prolyl]amino]butanoyl]amino]ethyl]phenoxy]-2-phenyl-acetic acid
  • 2-[3-[2-[[(2S)-4,4-difluoro-2-[[[(2S,4S)-1-[(2S)-2-[(isobutoxy-oxomethyl)amino]-3-methyl-1-oxobutyl]-4-phenyl-2-pyrrolidinyl]-oxomethyl]amino]-1-oxobutyl]amino]ethyl]phenoxy]-2-phenylacetic acid
  • AIDS-171121
  • AIDS171121
  • L-Prolinamide, N-[(2-methylpropoxy)carbonyl]-L-valyl-N-[(1S)-1-[[[2-[3-(carboxyphenylmethoxy)phenyl]ethyl]amino]carbonyl]-3,3-difluoropropyl]-4-phenyl-, (4S)-

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Hepatitis C virus Hepatitis C virus serine protease, NS3/NS4A 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
Leishmania braziliensis hypothetical protein, conserved Hepatitis C virus serine protease, NS3/NS4A   54 aa 46 aa 26.1 %
Mycobacterium tuberculosis Membrane-associated phospholipase C 2 PlcB Hepatitis C virus serine protease, NS3/NS4A   54 aa 49 aa 32.7 %
Entamoeba histolytica hypothetical protein Hepatitis C virus serine protease, NS3/NS4A   54 aa 52 aa 23.1 %
Toxoplasma gondii hypothetical protein Hepatitis C virus serine protease, NS3/NS4A   54 aa 50 aa 28.0 %
Trypanosoma brucei hypothetical protein, conserved Hepatitis C virus serine protease, NS3/NS4A   54 aa 55 aa 30.9 %
Mycobacterium ulcerans Maf-like protein Hepatitis C virus serine protease, NS3/NS4A   54 aa 44 aa 38.6 %
Schistosoma japonicum expressed protein Hepatitis C virus serine protease, NS3/NS4A   54 aa 44 aa 29.5 %
Echinococcus granulosus 60S ribosomal protein L8 Hepatitis C virus serine protease, NS3/NS4A   54 aa 48 aa 33.3 %
Trypanosoma brucei expression site-associated gene 3 (ESAG3)-like protein Hepatitis C virus serine protease, NS3/NS4A   54 aa 49 aa 28.6 %
Trypanosoma congolense WD40 repeats, putative Hepatitis C virus serine protease, NS3/NS4A   54 aa 46 aa 28.3 %
Trypanosoma brucei gambiense expression site-associated gene 3 (ESAG3)-like protein, putative Hepatitis C virus serine protease, NS3/NS4A   54 aa 49 aa 28.6 %
Schistosoma mansoni hypothetical protein Hepatitis C virus serine protease, NS3/NS4A   54 aa 44 aa 29.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0032 1 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0015 0.3298 0.3298
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0032 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0032 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0032 1 1
Brugia malayi nuclear hormone receptor family member odr-7 0.0015 0.3298 0.3298
Schistosoma mansoni steroid hormone receptor ad4bp 0.0032 1 1
Loa Loa (eye worm) hypothetical protein 0.0032 1 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.4016 0.4016
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0017 0.4016 0.1071
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0032 1 1
Brugia malayi hypothetical protein 0.0017 0.4016 0.4016
Schistosoma mansoni coup transcription factor 0.0032 1 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0015 0.3298 0.3298
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0015 0.3298 0.3298
Brugia malayi hypothetical protein 0.0015 0.3298 0.3298
Loa Loa (eye worm) hypothetical protein 0.0015 0.3298 0.3298
Brugia malayi nuclear receptor RXR 0.0015 0.3298 0.3298
Echinococcus granulosus FTZ F1 alpha 0.0032 1 1
Schistosoma mansoni nuclear hormone receptor 0.0032 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0032 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0032 1 1
Loa Loa (eye worm) DR-78 0.0015 0.3298 0.3298
Brugia malayi photoreceptor-specific nuclear receptor 0.0032 1 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.3298 0.3298
Loa Loa (eye worm) hypothetical protein 0.0015 0.3298 0.3298
Loa Loa (eye worm) hypothetical protein 0.0032 1 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0015 0.3298 0.3298
Schistosoma mansoni retinoic acid receptor RXR 0.0032 1 1
Echinococcus multilocularis nuclear receptor nhr 48 0.0015 0.3298 0.3298
Loa Loa (eye worm) hypothetical protein 0.0015 0.3298 0.3298
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0032 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0032 1 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.3298 0.3298
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0015 0.3298 0.3298
Brugia malayi nuclear receptor NHR-88 0.0032 1 1
Brugia malayi Nuclear hormone receptor E75 0.0015 0.3298 0.3298
Brugia malayi nuclear hormone receptor family member nhr-6 0.0015 0.3298 0.3298
Echinococcus multilocularis thyroid hormone receptor alpha 0.0032 1 1
Loa Loa (eye worm) nuclear receptor NHR-67 0.0015 0.3298 0.3298
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0032 1 1
Schistosoma mansoni thyroid hormone receptor 0.0032 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0032 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0032 1 1
Brugia malayi orphan nuclear receptor NR2E1 0.0015 0.3298 0.3298
Brugia malayi tailless protein 0.0015 0.3298 0.3298
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0032 1 1
Brugia malayi nuclear receptor RXR 0.0017 0.4016 0.4016
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0032 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0032 1 1
Loa Loa (eye worm) hypothetical protein 0.0032 1 1
Loa Loa (eye worm) hypothetical protein 0.0032 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0032 1 1
Loa Loa (eye worm) hypothetical protein 0.0032 1 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.4016 0.4016
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0017 0.4016 0.4016
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0032 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0032 1 1
Brugia malayi nuclear hormone receptor 0.0032 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0017 0.4016 0.4016
Schistosoma mansoni thyroid hormone receptor 0.0032 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0017 0.4016 0.1071
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0032 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0032 1 1
Brugia malayi hypothetical protein 0.0015 0.3298 0.3298
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0032 1 1
Brugia malayi conserved hypotetical protein 0.0015 0.3298 0.3298
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0032 1 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.3298 0.3298
Brugia malayi hypothetical protein 0.0017 0.4016 0.4016
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0017 0.4016 0.4016
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0032 1 1
Onchocerca volvulus 0.0032 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0032 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0032 1 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.3298 0.3298
Brugia malayi nuclear receptor NHR-88 0.0015 0.3298 0.3298
Loa Loa (eye worm) hypothetical protein 0.0017 0.4016 0.4016
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0032 1 1
Brugia malayi nuclear hormone receptor 0.0015 0.3298 0.3298
Loa Loa (eye worm) hypothetical protein 0.0015 0.3298 0.3298
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0032 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0032 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0032 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0017 0.4016 0.4016
Loa Loa (eye worm) steroid hormone receptor 0.0032 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0032 1 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.3298 0.3298
Echinococcus granulosus ecdysone induced protein 78C 0.0032 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0015 0.3298 0.3298
Loa Loa (eye worm) nuclear hormone receptor 0.0015 0.3298 0.3298
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0032 1 1
Brugia malayi Nuclear hormone receptor E75 0.0015 0.3298 0.3298
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0032 1 1
Brugia malayi nuclear receptor NHR-67 0.0015 0.3298 0.3298
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0032 1 1
Loa Loa (eye worm) hypothetical protein 0.0032 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0032 1 1
Brugia malayi ecdysone receptor 0.0015 0.3298 0.3298
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0032 1 1
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0015 0.3298 0.3298
Onchocerca volvulus Protein ultraspiracle homolog 0.0032 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0032 1 1
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0015 0.3298 0.3298
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0032 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0015 0.3298 0.3298
Brugia malayi Nuclear hormone receptor-like 1 0.0032 1 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.4016 0.4016
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0032 1 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.4016 0.4016
Loa Loa (eye worm) hypothetical protein 0.0032 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0032 1 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0015 0.3298 0.3298
Loa Loa (eye worm) hypothetical protein 0.0032 1 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.3298 0.3298
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0017 0.4016 0.4016
Echinococcus multilocularis FTZ F1 alpha 0.0032 1 1
Brugia malayi steroid hormone receptor 0.0032 1 1
Echinococcus granulosus thyroid hormone receptor alpha 0.0015 0.3298 0.3298
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0032 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0032 1 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.3298 0.3298
Loa Loa (eye worm) hypothetical protein 0.0015 0.3298 0.3298
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0015 0.3298 0.3298
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0032 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0032 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0032 1 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.3298 0.3298
Echinococcus granulosus nuclear receptor nhr 48 0.0015 0.3298 0.3298

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1 uM Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease ChEMBL. 15357995
Ki (binding) = 1 uM Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease ChEMBL. 15357995

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

No literature references available for this target.

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