Detailed information for compound 62667

Basic information

Technical information
  • TDR Targets ID: 62667
  • Name: (4S)-4-[[(2S)-2-[[(2S,4S,5S)-4-hydroxy-5-[(2- hydroxy-2-naphthalen-1-ylacetyl)amino]-7-meth yl-2-propan-2-yloctanoyl]amino]propanoyl]amin o]-5-[[(2S)-1-hydroxy-1-oxo-3-phenylpropan-2- yl]amino]-5-oxopentanoic acid
  • MW: 762.888 | Formula: C41H54N4O10
  • H donors: 8 H acceptors: 10 LogP: 4.51 Rotable bonds: 25
    Rule of 5 violations (Lipinski): 3
  • SMILES: CC(C[C@@H]([C@H](C[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)CCC(=O)O)C)C(C)C)O)NC(=O)C(c1cccc2c1cccc2)O)C
  • InChi: 1S/C41H54N4O10/c1-23(2)20-32(44-40(53)36(49)29-17-11-15-27-14-9-10-16-28(27)29)34(46)22-30(24(3)4)38(51)42-25(5)37(50)43-31(18-19-35(47)48)39(52)45-33(41(54)55)21-26-12-7-6-8-13-26/h6-17,23-25,30-34,36,46,49H,18-22H2,1-5H3,(H,42,51)(H,43,50)(H,44,53)(H,45,52)(H,47,48)(H,54,55)/t25-,30-,31-,32-,33-,34-,36?/m0/s1
  • InChiKey: AOHSIJRTXBZIPX-XXJCSFQXSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (4S)-5-[[(1S)-1-benzyl-2-hydroxy-2-oxo-ethyl]amino]-4-[[(2S)-2-[[(2S,4S,5S)-4-hydroxy-5-[[2-hydroxy-2-(1-naphthyl)acetyl]amino]-2-isopropyl-7-methyl-octanoyl]amino]propanoyl]amino]-5-oxo-pentanoic acid
  • (4S)-5-[[(1S)-1-benzyl-2-hydroxy-2-oxoethyl]amino]-4-[[(2S)-2-[[(2S,4S,5S)-4-hydroxy-5-[[2-hydroxy-2-(1-naphthalenyl)-1-oxoethyl]amino]-2-isopropyl-7-methyl-1-oxooctyl]amino]-1-oxopropyl]amino]-5-oxopentanoic acid
  • (4S)-4-[[(2S)-2-[[(2S,4S,5S)-4-hydroxy-5-[(2-hydroxy-2-naphthalen-1-yl-ethanoyl)amino]-7-methyl-2-propan-2-yl-octanoyl]amino]propanoyl]amino]-5-[[(2S)-1-hydroxy-1-oxo-3-phenyl-propan-2-yl]amino]-5-oxo-pentanoic acid
  • (4S)-5-[[(1S)-1-benzyl-2-hydroxy-2-keto-ethyl]amino]-4-[[(2S)-2-[[(2S,4S,5S)-4-hydroxy-5-[[2-hydroxy-2-(1-naphthyl)acetyl]amino]-2-isopropyl-7-methyl-octanoyl]amino]propanoyl]amino]-5-keto-valeric acid
  • (4S)-4-[[(2S)-2-[[(2S,4S,5S)-4-hydroxy-5-[[2-hydroxy-2-(1-naphthyl)acetyl]amino]-2-isopropyl-7-methyl-octanoyl]amino]propanoyl]amino]-5-[[(1S)-2-hydroxy-2-oxo-1-(phenylmethyl)ethyl]amino]-5-oxo-pentanoic acid
  • (4S)-4-[[(2S)-2-[[(2S,4S,5S)-4-hydroxy-5-[[2-hydroxy-2-(1-naphthyl)-1-oxoethyl]amino]-2-isopropyl-7-methyl-1-oxooctyl]amino]-1-oxopropyl]amino]-5-[[(1S)-2-hydroxy-2-oxo-1-(phenylmethyl)ethyl]amino]-5-oxopentanoic acid
  • (4S)-5-[[(1S)-1-(benzyl)-2-hydroxy-2-keto-ethyl]amino]-4-[[(2S)-2-[[(2S,4S,5S)-4-hydroxy-5-[[2-hydroxy-2-(1-naphthyl)acetyl]amino]-2-isopropyl-7-methyl-octanoyl]amino]propanoyl]amino]-5-keto-valeric acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens beta-site APP-cleaving enzyme 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni memapsin-2 (A01 family) Get druggable targets OG5_135830 All targets in OG5_135830
Schistosoma japonicum ko:K07747 beta-site APP-cleaving enzyme 2 (memapsin 1) [EC3.4.23.45], putative Get druggable targets OG5_135830 All targets in OG5_135830
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum plasmepsin VII beta-site APP-cleaving enzyme 1 401 aa 352 aa 21.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0226 0.3674 1
Entamoeba histolytica Ras family GTPase 0.0226 0.3674 0.5
Entamoeba histolytica ras-1, putative 0.0226 0.3674 0.5
Trichomonas vaginalis rap1 and, putative 0.0226 0.3674 0.5
Trichomonas vaginalis dexras1, putative 0.0226 0.3674 0.5
Onchocerca volvulus 0.0054 0 0.5
Trichomonas vaginalis ras-dva small GTPase, putative 0.0226 0.3674 0.5
Loa Loa (eye worm) Ras protein let-60 0.0226 0.3674 1
Trichomonas vaginalis GTP-binding protein rit, putative 0.0226 0.3674 0.5
Echinococcus granulosus ras gtpase 0.0226 0.3674 1
Trichomonas vaginalis ral, putative 0.0226 0.3674 0.5
Echinococcus multilocularis ras gtpase 0.0226 0.3674 1
Onchocerca volvulus Bile acid receptor homolog 0.0054 0 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0054 0 0.5
Entamoeba histolytica Ras family GTPase 0.0226 0.3674 0.5
Brugia malayi Ras-related protein R-Ras2 0.0226 0.3674 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0054 0 0.5
Trichomonas vaginalis rheb, putative 0.0226 0.3674 0.5
Brugia malayi Ras protein let-60 0.0226 0.3674 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7500 nM Inhibition of human beta secretase in MBP-C125 assay. ChEMBL. 14695829
IC50 (binding) = 7500 nM Inhibition of human beta secretase in MBP-C125 assay. ChEMBL. 14695829

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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