Detailed information for compound 423162

Basic information

Technical information
  • TDR Targets ID: 423162
  • Name: 3-N-[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2 S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2 -yl]amino]-8-oxooctan-4-yl]-5-[methyl(methyls ulfonyl)amino]-1-N-[(1S)-1-phenylethyl]benzen e-1,3-dicarboxamide
  • MW: 701.916 | Formula: C36H55N5O7S
  • H donors: 5 H acceptors: 7 LogP: 4.34 Rotable bonds: 21
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(C[C@@H]([C@H](C[C@H](C(=O)N[C@H](C(=O)NC(C)C)C(C)C)C)O)NC(=O)c1cc(cc(c1)N(S(=O)(=O)C)C)C(=O)N[C@H](c1ccccc1)C)C
  • InChi: 1S/C36H55N5O7S/c1-21(2)16-30(31(42)17-24(7)33(43)40-32(22(3)4)36(46)37-23(5)6)39-35(45)28-18-27(19-29(20-28)41(9)49(10,47)48)34(44)38-25(8)26-14-12-11-13-15-26/h11-15,18-25,30-32,42H,16-17H2,1-10H3,(H,37,46)(H,38,44)(H,39,45)(H,40,43)/t24-,25+,30+,31+,32+/m1/s1
  • InChiKey: BJOCXJJVELLFKM-WXRFDULFSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N3-[(1S,2S,4R)-2-hydroxy-1-isobutyl-5-[[(1S)-1-(isopropylcarbamoyl)-2-methyl-propyl]amino]-4-methyl-5-oxo-pentyl]-5-[methyl(methylsulfonyl)amino]-N1-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide
  • N3-[(1S,2S,4R)-2-hydroxy-1-isobutyl-5-[[(1S)-1-[(isopropylamino)-oxomethyl]-2-methylpropyl]amino]-4-methyl-5-oxopentyl]-5-[methyl(methylsulfonyl)amino]-N1-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide
  • N3-[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-8-oxo-octan-4-yl]-5-[methyl(methylsulfonyl)amino]-N1-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide
  • N'-[(1S,2S,4R)-2-hydroxy-1-isobutyl-5-[[(1S)-1-(isopropylcarbamoyl)-2-methyl-propyl]amino]-5-keto-4-methyl-pentyl]-5-[mesyl(methyl)amino]-N-[(1S)-1-phenylethyl]isophthalamide
  • N'-[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-8-oxooctan-4-yl]-5-(methyl-methylsulfonylamino)-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide
  • N'-[(1S,2S,4R)-2-hydroxy-1-isobutyl-5-[[(1S)-1-(isopropylcarbamoyl)-2-methyl-propyl]amino]-4-methyl-5-oxo-pentyl]-5-(methyl-methylsulfonyl-amino)-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide
  • N'-[(1S,2S,4R)-2-hydroxy-1-isobutyl-5-[[(1S)-1-[(isopropylamino)-oxomethyl]-2-methylpropyl]amino]-4-methyl-5-oxopentyl]-5-(methyl-methylsulfonylamino)-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide
  • N'-[(1S,2S,4R)-2-hydroxy-1-isobutyl-5-[[(1S)-1-(isopropylcarbamoyl)-2-methyl-propyl]amino]-5-keto-4-methyl-pentyl]-5-(mesyl-methyl-amino)-N-[(1S)-1-phenylethyl]isophthalamide
  • N'-[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-8-oxo-octan-4-yl]-5-(methyl-methylsulfonyl-amino)-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide

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 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
Schistosoma mansoni memapsin-2 (A01 family) 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
Brugia malayi prolyl oligopeptidase family protein 0.1226 0.3507 0.3482
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.1161 0.3307 1
Echinococcus granulosus acylamino acid releasing enzyme 0.0274 0.0556 0.0537
Brugia malayi hypothetical protein 0.0888 0.2459 0.2429
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0274 0.0556 0.5
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.3321 1 1
Echinococcus granulosus Dipeptidyl peptidase 9 0.1226 0.3507 0.3494
Toxoplasma gondii acylaminoacyl-peptidase, putative 0.0274 0.0556 0.1631
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0107 0.0039 0.0018
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.3321 1 1
Schistosoma mansoni cathepsin D (A01 family) 0.0216 0.0377 0.0357
Brugia malayi prolyl oligopeptidase family protein 0.0274 0.0556 0.052
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0274 0.0556 0.5
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0274 0.0556 1
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.3321 1 1
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0274 0.0556 0.0537
Echinococcus multilocularis acylamino acid releasing enzyme 0.0274 0.0556 0.0537
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.3321 1 1
Brugia malayi prolyl oligopeptidase family protein 0.0274 0.0556 0.052
Loa Loa (eye worm) hypothetical protein 0.0107 0.0039 0.0018
Echinococcus multilocularis prolyl endopeptidase 0.0274 0.0556 0.0537
Loa Loa (eye worm) hypothetical protein 0.0274 0.0556 0.0537
Echinococcus multilocularis Dipeptidyl peptidase 9 0.1226 0.3507 0.3494
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.0781 0.2127 0.2111
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.0781 0.2127 0.2111
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0274 0.0556 0.5
Plasmodium falciparum peptidase, putative 0.0274 0.0556 1
Brugia malayi prolyl oligopeptidase family protein 0.0274 0.0556 0.052
Toxoplasma gondii hypothetical protein 0.0274 0.0556 0.1631
Toxoplasma gondii prolyl endopeptidase 0.0274 0.0556 0.1631
Entamoeba histolytica prolyl oligopeptidase family protein 0.0274 0.0556 0.5
Loa Loa (eye worm) hypothetical protein 0.0888 0.2459 0.2443
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.1226 0.3507 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0274 0.0556 1
Entamoeba histolytica hypothetical protein, conserved 0.0274 0.0556 0.5
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.1226 0.3507 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0107 0.0039 0.0018
Loa Loa (eye worm) hypothetical protein 0.0107 0.0039 0.0018
Entamoeba histolytica prolyl oligopeptidase family protein 0.0274 0.0556 0.5
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0274 0.0556 0.5
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.1226 0.3507 0.3494
Schistosoma mansoni cathepsin D (A01 family) 0.0216 0.0377 0.0357
Mycobacterium tuberculosis Probable peptidase 0.0274 0.0556 0.5
Loa Loa (eye worm) prolyl oligopeptidase 0.3321 1 1
Echinococcus granulosus prolyl endopeptidase 0.0274 0.0556 0.0537
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0274 0.0556 0.5
Loa Loa (eye worm) hypothetical protein 0.0338 0.0757 0.0738
Plasmodium vivax hypothetical protein, conserved 0.0274 0.0556 1
Schistosoma mansoni memapsin-2 (A01 family) 0.0556 0.143 0.1413
Trichomonas vaginalis conserved hypothetical protein 0.0274 0.0556 1
Giardia lamblia Alanyl dipeptidyl peptidase 0.0274 0.0556 0.5
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0274 0.0556 0.0537
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.1226 0.3507 1
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0781 0.2127 0.2111
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0274 0.0556 0.0537
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0274 0.0556 0.0537
Entamoeba histolytica prolyl oligopeptidase family protein 0.0274 0.0556 0.5
Onchocerca volvulus Prolyl endopeptidase homolog 0.0274 0.0556 0.0556
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.1226 0.3507 1
Loa Loa (eye worm) prolyl oligopeptidase 0.0274 0.0556 0.0537
Onchocerca volvulus 0.0107 0.0039 0.0039
Loa Loa (eye worm) hypothetical protein 0.0274 0.0556 0.0537
Giardia lamblia Alanyl dipeptidyl peptidase 0.0274 0.0556 0.5
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.1226 0.3507 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 315 nM Inhibition of recombinant memapsin 2 ChEMBL. 17432843
Ki (binding) = 315 nM Inhibition of recombinant memapsin 2 ChEMBL. 17432843

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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