Detailed information for compound 144308

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 636.843 | Formula: C32H52N4O7S
  • H donors: 5 H acceptors: 6 LogP: 4.3 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 2
  • SMILES: C=CC[C@@H](C(=O)N[C@H]([C@H](C[C@@H](C(C)C)O)O)CC1CCCCC1)NC(=O)[C@@H](NS(=O)(=O)N1CCOCC1)Cc1ccccc1
  • InChi: 1S/C32H52N4O7S/c1-4-11-26(31(39)34-27(20-24-12-7-5-8-13-24)30(38)22-29(37)23(2)3)33-32(40)28(21-25-14-9-6-10-15-25)35-44(41,42)36-16-18-43-19-17-36/h4,6,9-10,14-15,23-24,26-30,35,37-38H,1,5,7-8,11-13,16-22H2,2-3H3,(H,33,40)(H,34,39)/t26-,27-,28-,29-,30-/m0/s1
  • InChiKey: DVRJOUXWYVOMLR-IIZANFQQSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cathepsin D Starlite/ChEMBL References
Homo sapiens progastricsin (pepsinogen C) Starlite/ChEMBL References
Homo sapiens renin Starlite/ChEMBL References
Homo sapiens cathepsin E Starlite/ChEMBL References
Homo sapiens pepsinogen 5, group I (pepsinogen A) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium vivax aspartyl protease, putative Get druggable targets OG5_133546 All targets in OG5_133546
Schistosoma japonicum ko:K01379 cathepsin D [EC3.4.23.5], putative Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium berghei plasmepsin X Get druggable targets OG5_133546 All targets in OG5_133546
Plasmodium yoelii hypothetical protein 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
Neospora caninum Pepsinogen A1, related Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium yoelii plasmepsin Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin X Get druggable targets OG5_133546 All targets in OG5_133546
Plasmodium falciparum plasmepsin IX Get druggable targets OG5_133546 All targets in OG5_133546
Plasmodium knowlesi eukaryotic aspartyl protease, putative Get druggable targets OG5_133546 All targets in OG5_133546
Plasmodium vivax plasmepsin IV, 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
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin I 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
Schistosoma mansoni cathepsin D (A01 family) Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium berghei plasmepsin IX, putative Get druggable targets OG5_133546 All targets in OG5_133546
Plasmodium yoelii Eukaryotic aspartyl protease, putative Get druggable targets OG5_133546 All targets in OG5_133546
Neospora caninum Renin, related 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
Babesia bovis aspartyl protease, putative Get druggable targets OG5_133546 All targets in OG5_133546
Plasmodium yoelii pepsinogen A-related Get druggable targets OG5_133546 All targets in OG5_133546
Candida albicans vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C) 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
Plasmodium falciparum plasmepsin VI Get druggable targets OG5_126885 All targets in OG5_126885
Theileria parva hypothetical protein Get druggable targets OG5_133546 All targets in OG5_133546
Plasmodium knowlesi plasmepsin IV, putative 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 knowlesi aspartyl protease, putative 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 aspartyl protease, putative Get druggable targets OG5_133546 All targets in OG5_133546
Loa Loa (eye worm) hypothetical protein 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
Neospora caninum hypothetical protein Get druggable targets OG5_133546 All targets in OG5_133546
Babesia bovis eukaryotic aspartyl protease family protein 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 parvum secreted pepsinogen like aspartyl protease having a signal peptide Get druggable targets OG5_133546 All targets in OG5_133546
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 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
Candida albicans vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C) Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium vivax aspartyl protease, putative Get druggable targets OG5_133546 All targets in OG5_133546
Toxoplasma gondii aspartyl protease ASP3 Get druggable targets OG5_133546 All targets in OG5_133546
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 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 berghei plasmepsin VI 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum plasmepsin VII pepsinogen 5, group I (pepsinogen A) 388 aa 368 aa 27.4 %
Plasmodium falciparum plasmepsin X renin 406 aa 352 aa 26.4 %
Plasmodium falciparum plasmepsin X cathepsin E 396 aa 340 aa 32.1 %
Plasmodium falciparum plasmepsin X cathepsin D 412 aa 339 aa 28.9 %
Toxoplasma gondii aspartyl protease progastricsin (pepsinogen C) 315 aa 271 aa 28.0 %

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-14 0.0114 0.0297 0.1067
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0619 0.2787 1
Plasmodium falciparum plasmepsin VI 0.0205 0.0744 1
Schistosoma mansoni cathepsin D (A01 family) 0.078 0.3577 1
Loa Loa (eye worm) hypothetical protein 0.0114 0.0297 0.1067
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0114 0.0297 0.0831
Schistosoma mansoni thyroid hormone receptor 0.0114 0.0297 0.0831
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0114 0.0297 0.1067
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0114 0.0297 0.0831
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.007 0.0078 0.0218
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0205 0.0744 0.2081
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0205 0.0744 0.2671
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0114 0.0297 0.0831
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0114 0.0297 0.1067
Echinococcus granulosus geminin 0.0168 0.0562 0.0562
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0205 0.0744 0.2671
Echinococcus multilocularis thyroid hormone receptor alpha 0.0114 0.0297 0.1067
Brugia malayi hypothetical protein 0.007 0.0078 0.028
Schistosoma mansoni coup transcription factor 0.0114 0.0297 0.0831
Brugia malayi hypothetical protein 0.006 0.0032 0.0114
Brugia malayi nuclear hormone receptor 0.0114 0.0297 0.1067
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0205 0.0744 0.0744
Schistosoma mansoni memapsin-2 (A01 family) 0.007 0.0078 0.0218
Plasmodium vivax plasmepsin IV, putative 0.0205 0.0744 1
Loa Loa (eye worm) hypothetical protein 0.0114 0.0297 0.1067
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0114 0.0297 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0114 0.0297 0.1067
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0619 0.2787 0.2787
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0114 0.0297 0.1067
Brugia malayi Nuclear hormone receptor-like 1 0.0114 0.0297 0.1067
Brugia malayi photoreceptor-specific nuclear receptor 0.0114 0.0297 0.1067
Loa Loa (eye worm) aspartyl protease 6 0.007 0.0078 0.028
Loa Loa (eye worm) hypothetical protein 0.0114 0.0297 0.1067
Loa Loa (eye worm) hypothetical protein 0.0114 0.0297 0.1067
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0114 0.0297 0.0831
Loa Loa (eye worm) hypothetical protein 0.0114 0.0297 0.1067
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0114 0.0297 0.0297
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0619 0.2787 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0114 0.0297 0.0297
Schistosoma mansoni hypothetical protein 0.0505 0.2224 0.6217
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0114 0.0297 0.0831
Loa Loa (eye worm) hypothetical protein 0.0619 0.2787 1
Schistosoma mansoni nuclear hormone receptor 0.0114 0.0297 0.0831
Plasmodium vivax aspartyl protease, putative 0.0168 0.0564 0.7289
Loa Loa (eye worm) hypothetical protein 0.006 0.0032 0.0114
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0114 0.0297 0.1067
Brugia malayi Nuclear hormone receptor-like 1 0.006 0.0032 0.0114
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.007 0.0078 0.0218
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.007 0.0078 0.0218
Brugia malayi steroid hormone receptor 0.0114 0.0297 0.1067
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.007 0.0078 0.0218
Echinococcus multilocularis ecdysone induced protein 78C 0.0114 0.0297 0.1067
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0114 0.0297 0.1067
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.006 0.0032 0.0089
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0114 0.0297 0.0297
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0114 0.0297 0.1067
Schistosoma mansoni RAR-like nuclear receptor 0.0114 0.0297 0.0831
Echinococcus granulosus ecdysone induced protein 78C 0.0114 0.0297 0.0297
Brugia malayi hypothetical protein 0.007 0.0078 0.028
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0114 0.0297 0.1067
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0114 0.0297 0.1067
Loa Loa (eye worm) hypothetical protein 0.0114 0.0297 0.1067
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0205 0.0744 0.5
Schistosoma mansoni hypothetical protein 0.0168 0.0562 0.1572
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0114 0.0297 0.1067
Loa Loa (eye worm) hypothetical protein 0.007 0.0078 0.028
Plasmodium vivax aspartyl proteinase, putative 0.0205 0.0744 1
Toxoplasma gondii aspartyl protease ASP3 0.0168 0.0564 0.7289
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0205 0.0744 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0114 0.0297 0.1067
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0114 0.0297 0.1067
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0619 0.2787 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0114 0.0297 0.1067
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0114 0.0297 0.1067
Brugia malayi Eukaryotic aspartyl protease family protein 0.007 0.0078 0.028
Schistosoma mansoni steroid hormone receptor ad4bp 0.0114 0.0297 0.0831
Brugia malayi aspartic protease BmAsp-1, identical 0.007 0.0078 0.028
Plasmodium falciparum plasmepsin X 0.0168 0.0564 0.7289
Toxoplasma gondii aspartyl protease ASP1 0.0205 0.0744 1
Plasmodium falciparum plasmepsin IX 0.0168 0.0564 0.7289
Brugia malayi Nuclear hormone receptor-like 1 0.006 0.0032 0.0114
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0114 0.0297 0.0297
Echinococcus multilocularis FTZ F1 alpha 0.0619 0.2787 1
Plasmodium falciparum plasmepsin IV 0.0205 0.0744 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0114 0.0297 0.0297
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.007 0.0078 0.0218
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0114 0.0297 0.1067
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0114 0.0297 0.1067
Loa Loa (eye worm) hypothetical protein 0.006 0.0032 0.0114
Brugia malayi nuclear receptor NHR-88 0.0114 0.0297 0.1067
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0114 0.0297 0.1067
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0114 0.0297 0.1067
Schistosoma mansoni hypothetical protein 0.0168 0.0562 0.1572
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.006 0.0032 0.0114
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.006 0.0032 0.0032
Loa Loa (eye worm) hypothetical protein 0.006 0.0032 0.0114
Onchocerca volvulus Bile acid receptor homolog 0.0114 0.0297 1
Loa Loa (eye worm) hypothetical protein 0.0205 0.0744 0.2671
Loa Loa (eye worm) steroid hormone receptor 0.0114 0.0297 0.1067
Schistosoma mansoni retinoic acid receptor RXR 0.0114 0.0297 0.0831
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.007 0.0078 0.0218
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0114 0.0297 0.1067
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0619 0.2787 0.7791
Loa Loa (eye worm) hypothetical protein 0.006 0.0032 0.0114
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0114 0.0297 0.1067
Brugia malayi Steroid receptor seven-up type 2 0.0114 0.0297 0.1067
Brugia malayi ecdysteroid receptor 0.0114 0.0297 0.1067
Onchocerca volvulus 0.007 0.0078 0.2628
Plasmodium vivax aspartyl protease, putative 0.0168 0.0564 0.7289
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.007 0.0078 0.0218
Onchocerca volvulus Protein ultraspiracle homolog 0.0114 0.0297 1
Loa Loa (eye worm) hypothetical protein 0.007 0.0078 0.028
Loa Loa (eye worm) aspartic protease BmAsp-1 0.007 0.0078 0.028
Loa Loa (eye worm) hypothetical protein 0.006 0.0032 0.0114
Schistosoma mansoni retinoid-x-receptor (RXR) 0.006 0.0032 0.0089
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0114 0.0297 0.1067
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0114 0.0297 0.1067
Loa Loa (eye worm) hypothetical protein 0.0114 0.0297 0.1067
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.007 0.0078 0.0218
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0063 0.0044 0.0044
Onchocerca volvulus 0.0114 0.0297 1
Brugia malayi nuclear receptor RXR 0.006 0.0032 0.0114
Echinococcus multilocularis geminin 0.0168 0.0562 0.2018
Plasmodium falciparum plasmepsin II 0.0205 0.0744 1
Schistosoma mansoni thyroid hormone receptor 0.0114 0.0297 0.0831
Brugia malayi aspartic protease BmAsp-2, identical 0.007 0.0078 0.028
Brugia malayi hypothetical protein 0.006 0.0032 0.0114
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0063 0.0044 0.0158
Brugia malayi Pepsin A precursor 0.007 0.0078 0.028
Schistosoma mansoni cathepsin D (A01 family) 0.078 0.3577 1
Onchocerca volvulus 0.007 0.0078 0.2628
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.006 0.0032 0.0114
Plasmodium falciparum plasmepsin I 0.0205 0.0744 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0114 0.0297 0.0297

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.3 nM Inhibitory activity against monkey renin ChEMBL. 8410973
IC50 (binding) = 0.3 nM Inhibitory activity against monkey renin ChEMBL. 8410973
Ki (binding) = 0.1 nM Binding affinity against human cathepsin D ChEMBL. 8410973
Ki (binding) = 0.1 nM Binding affinity against human cathepsin D ChEMBL. 8410973
Ki (binding) = 2 nM Binding affinity against human cathepsin E ChEMBL. 8410973
Ki (binding) = 2 nM Binding affinity against human cathepsin E ChEMBL. 8410973
Ki (binding) = 19 nM Binding affinity against human gastricsin ChEMBL. 8410973
Ki (binding) = 19 nM Binding affinity against human gastricsin ChEMBL. 8410973
Ki (binding) = 57 nM Binding affinity against human pepsin ChEMBL. 8410973
Ki (binding) = 57 nM Binding affinity against human pepsin ChEMBL. 8410973

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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