Detailed information for compound 169078

Basic information

Technical information
  • TDR Targets ID: 169078
  • Name: (2S,4S,5S)-N-(2-aminoethyl)-6-cyclohexyl-4-hy droxy-5-[[(2S)-2-[[(2S)-1-[4-(methoxymethoxy) piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]ami no]hexanoyl]amino]-2-propan-2-ylhexanamide
  • MW: 701.979 | Formula: C39H67N5O6
  • H donors: 5 H acceptors: 4 LogP: 5.42 Rotable bonds: 25
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCC[C@@H](C(=O)N[C@H]([C@H](C[C@H](C(=O)NCCN)C(C)C)O)CC1CCCCC1)N[C@H](C(=O)N1CCC(CC1)OCOC)Cc1ccccc1
  • InChi: 1S/C39H67N5O6/c1-5-6-17-33(42-35(25-30-15-11-8-12-16-30)39(48)44-22-18-31(19-23-44)50-27-49-4)38(47)43-34(24-29-13-9-7-10-14-29)36(45)26-32(28(2)3)37(46)41-21-20-40/h8,11-12,15-16,28-29,31-36,42,45H,5-7,9-10,13-14,17-27,40H2,1-4H3,(H,41,46)(H,43,47)/t32-,33-,34-,35-,36-/m0/s1
  • InChiKey: QDETWDAKRHLIJD-XYPUQJIVSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S,4S,5S)-N-(2-aminoethyl)-5-[[(2S)-2-[[(1S)-1-benzyl-2-[4-(methoxymethoxy)-1-piperidyl]-2-oxo-ethyl]amino]hexanoyl]amino]-6-cyclohexyl-4-hydroxy-2-isopropyl-hexanamide
  • (2S,4S,5S)-N-(2-aminoethyl)-5-[[(2S)-2-[[(1S)-1-benzyl-2-[4-(methoxymethoxy)-1-piperidinyl]-2-oxoethyl]amino]-1-oxohexyl]amino]-6-cyclohexyl-4-hydroxy-2-isopropylhexanamide
  • (2S,4S,5S)-N-(2-azanylethyl)-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenyl-propan-2-yl]amino]hexanoyl]amino]-2-propan-2-yl-hexanamide
  • (2S,4S,5S)-N-(2-aminoethyl)-5-[[(2S)-2-[[(1S)-1-benzyl-2-keto-2-[4-(methoxymethoxy)piperidino]ethyl]amino]hexanoyl]amino]-6-cyclohexyl-4-hydroxy-2-isopropyl-hexanamide
  • (2S,4S,5S)-N-(2-aminoethyl)-6-cyclohexyl-4-hydroxy-2-isopropyl-5-[[(2S)-2-[[(1S)-2-[4-(methoxymethoxy)-1-piperidyl]-2-oxo-1-(phenylmethyl)ethyl]amino]hexanoyl]amino]hexanamide
  • (2S,4S,5S)-N-(2-aminoethyl)-6-cyclohexyl-4-hydroxy-2-isopropyl-5-[[(2S)-2-[[(1S)-2-[4-(methoxymethoxy)-1-piperidinyl]-2-oxo-1-(phenylmethyl)ethyl]amino]-1-oxohexyl]amino]hexanamide
  • (2S,4S,5S)-N-(2-aminoethyl)-5-[[(2S)-2-[[(1S)-1-(benzyl)-2-keto-2-[4-(methoxymethoxy)-1-piperidyl]ethyl]amino]hexanoyl]amino]-6-cyclohexyl-4-hydroxy-2-isopropyl-hexanamide
  • (2S,4S,5S)-N-(2-aminoethyl)-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenyl-propan-2-yl]amino]hexanoyl]amino]-2-propan-2-yl-hexanamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens renin Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin II Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium berghei plasmepsin IV Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium yoelii hypothetical protein Get druggable targets OG5_126885 All targets in OG5_126885
Loa Loa (eye worm) aspartic protease BmAsp-2 Get druggable targets OG5_126885 All targets in OG5_126885
Cryptosporidium hominis aspartyl protease precursor Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma mansoni cathepsin D (A01 family) Get druggable targets OG5_126885 All targets in OG5_126885
Echinococcus granulosus cathepsin d lysosomal aspartyl protease Get druggable targets OG5_126885 All targets in OG5_126885
Theileria parva cathepsin E, putative Get druggable targets OG5_126885 All targets in OG5_126885
Toxoplasma gondii aspartyl proteinase (eimepsin), putative Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium vivax aspartyl proteinase, putative Get druggable targets OG5_126885 All targets in OG5_126885
Neospora caninum Renin, related Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium yoelii plasmepsin Get druggable targets OG5_126885 All targets in OG5_126885
Toxoplasma gondii aspartyl protease ASP1 Get druggable targets OG5_126885 All targets in OG5_126885
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) Get druggable targets OG5_126885 All targets in OG5_126885
Babesia bovis eukaryotic aspartyl protease family protein Get druggable targets OG5_126885 All targets in OG5_126885
Candida albicans vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C) Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin IV Get druggable targets OG5_126885 All targets in OG5_126885
Cryptosporidium parvum membrane bound aspartyl proteinase with a signal peptide plus transmembrane domain Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma japonicum ko:K01379 cathepsin D [EC3.4.23.5], putative Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma japonicum Cathepsin D precursor, putative Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium knowlesi aspartyl protease, putative Get druggable targets OG5_126885 All targets in OG5_126885
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126885 All targets in OG5_126885
Neospora caninum Pepsinogen A1, related Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium berghei plasmepsin VI Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium vivax plasmepsin IV, putative Get druggable targets OG5_126885 All targets in OG5_126885
Candida albicans vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C) Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) Get druggable targets OG5_126885 All targets in OG5_126885
Theileria parva pepsinogen, putative Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium knowlesi plasmepsin IV, putative Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma mansoni cathepsin D (A01 family) Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium yoelii hypothetical protein Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin I Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin VI Get druggable targets OG5_126885 All targets in OG5_126885
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum plasmepsin X renin 406 aa 352 aa 26.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni cathepsin D (A01 family) 0.0174 1 1
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0112 0.458 1
Entamoeba histolytica eukaryotic translation initiation factor 4E, putative 0.0112 0.458 0.5
Plasmodium falciparum plasmepsin II 0.0059 0 0.5
Trypanosoma brucei Eukaryotic translation initiation factor 4E-1 0.0112 0.458 0.5
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0112 0.458 1
Plasmodium falciparum plasmepsin I 0.0059 0 0.5
Echinococcus multilocularis eukaryotic translation initiation factor 4E 0.0112 0.458 1
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0112 0.458 1
Echinococcus granulosus eukaryotic translation initiation factor 4E 0.0112 0.458 1
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-1 0.0112 0.458 0.5
Plasmodium vivax plasmepsin IV, putative 0.0059 0 0.5
Toxoplasma gondii eukaryotic initiation factor-4E, putative 0.0112 0.458 1
Plasmodium falciparum plasmepsin VI 0.0059 0 0.5
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-1 0.0112 0.458 0.5
Brugia malayi translation initiation factor 4E 0.0112 0.458 0.5
Loa Loa (eye worm) translation initiation factor 4E 0.0112 0.458 1
Entamoeba histolytica eukaryotic translation initiation factor 4E, putative 0.0112 0.458 0.5
Plasmodium vivax aspartyl proteinase, putative 0.0059 0 0.5
Leishmania major eukaryotic translation initiation factor-like protein 0.0112 0.458 0.5
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0112 0.458 1
Schistosoma mansoni eukaryotic translation initiation factor 4e 0.0112 0.458 0.458
Leishmania major eukaryotic translation initiation factor-like 0.0112 0.458 0.5
Plasmodium falciparum plasmepsin IV 0.0059 0 0.5
Leishmania major eukaryotic translation initiation factor eIF-4E, putative 0.0112 0.458 0.5

Activities

Activity type Activity value Assay description Source Reference
AUC (ADMET) = 0.35 ug min ml-1 Average area under curve for the compound at 10 mg/kg dose after intraduodenal administration to rat ChEMBL. 7932521
AUC (ADMET) = 9.75 ug min ml-1 Average area under curve for the compound at 1 mg/kg dose after intravenous administration to rat ChEMBL. 7932521
AUC (ADMET) = 74.7 ug min ml-1 Average area under curve for compound at 1 mg/kg dose intravenous administration to Ferret ChEMBL. 7932521
AUC (ADMET) = 77.2 ug min ml-1 Average area under curve of the compound at 10 mg/kg dose after intraduodenal administration to Ferret ChEMBL. 7932521
F (ADMET) = 0 % compound was tested for percent oral bioavailablity in rat ChEMBL. 7932521
F (ADMET) = 10 % Oral bioavailability in ferret ChEMBL. 7932521
IC50 (binding) = 9.7 nM Tested in vitro for its ability to inhibit the human plasma renin ChEMBL. 7932521
IC50 (binding) = 9.7 nM Tested in vitro for its ability to inhibit the human plasma renin ChEMBL. 7932521
logD (ADMET) = 2.7 Partition coefficient (logD6.5) ChEMBL. 7932521
logD (ADMET) = 3.5 Partition coefficient (logD7.4) ChEMBL. 7932521
Plasmaconcentration (ADMET) = 0.012 ug ml-1 Average peak plasma concentration of compound after 10 mg/kg intraduodenal administration to rat ChEMBL. 7932521
Plasmaconcentration (ADMET) = 0.66 ug ml-1 Average peak plasma concentration of compound after 1 mg/kg intravenous administration to rat ChEMBL. 7932521
Plasmaconcentration (ADMET) = 0.92 ug ml-1 Average peak plasma concentration of compound after 10 mg/kg intraduodenal administration to Ferret ChEMBL. 7932521
Plasmaconcentration (ADMET) = 2.45 ug ml-1 Average peak plasma concentration of compound after 1 mg/kg intravenous administration to Ferret ChEMBL. 7932521
S = 0.632 mg ml-1 Aqueous solubility (37 degree C) ChEMBL. 7932521

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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