Detailed information for compound 155329

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 645.81 | Formula: C32H47N5O7S
  • H donors: 6 H acceptors: 7 LogP: 4.56 Rotable bonds: 21
    Rule of 5 violations (Lipinski): 3
  • SMILES: OC(=O)CSC[C@@H]([C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)CC1CCCCC1)O
  • InChi: 1S/C32H47N5O7S/c1-32(2,3)44-31(43)37-25(15-22-12-8-5-9-13-22)29(41)36-26(16-23-17-33-20-34-23)30(42)35-24(14-21-10-6-4-7-11-21)27(38)18-45-19-28(39)40/h5,8-9,12-13,17,20-21,24-27,38H,4,6-7,10-11,14-16,18-19H2,1-3H3,(H,33,34)(H,35,42)(H,36,41)(H,37,43)(H,39,40)/t24-,25-,26-,27-/m0/s1
  • InChiKey: ZUFLKCVDEABOFS-FWEHEUNISA-N  


Substructure search Similarity search

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 renin Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Toxoplasma gondii aspartyl proteinase (eimepsin), 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
Plasmodium vivax aspartyl proteinase, putative 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
Candida albicans vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C) 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 I 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
Schistosoma mansoni cathepsin D (A01 family) 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
Schistosoma japonicum ko:K01379 cathepsin D [EC3.4.23.5], 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
Candida albicans vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C) Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium berghei plasmepsin IV 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
Schistosoma mansoni cathepsin D (A01 family) Get druggable targets OG5_126885 All targets in OG5_126885
Neospora caninum Renin, related 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 yoelii hypothetical protein 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
Plasmodium yoelii hypothetical protein Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium berghei plasmepsin VI 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 pepsinogen, 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
Cryptosporidium parvum membrane bound aspartyl proteinase with a signal peptide plus transmembrane domain Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin IV 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
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum 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
Babesia bovis eukaryotic aspartyl protease family protein 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
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
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0059 0.0928 0.1305
Brugia malayi hypothetical protein 0.0051 0.0279 0.0346
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0137 0.7116 1
Loa Loa (eye worm) hypothetical protein 0.0059 0.0928 0.1153
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0147 0.7908 0.5
Leishmania major hypothetical protein, conserved 0.0051 0.0279 0.5
Loa Loa (eye worm) hypothetical protein 0.0149 0.8053 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0137 0.7116 0.7116
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0059 0.0928 0.1153
Brugia malayi Calcitonin receptor-like protein seb-1 0.0149 0.8053 1
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0147 0.7908 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0059 0.0928 0.0928
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0137 0.7116 0.8836
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0149 0.8053 1
Toxoplasma gondii aspartyl protease ASP1 0.0059 0.0928 1
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0147 0.7908 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0137 0.7116 0.7116
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0137 0.7116 0.8836
Trypanosoma brucei PAB1-binding protein , putative 0.0051 0.0279 0.5
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0059 0.0928 1
Plasmodium vivax aspartyl proteinase, putative 0.0059 0.0928 1
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0147 0.7908 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0051 0.0279 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0137 0.7116 1
Plasmodium vivax plasmepsin IV, putative 0.0059 0.0928 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0051 0.0279 0.5
Loa Loa (eye worm) hypothetical protein 0.0051 0.0279 0.0346
Schistosoma mansoni cathepsin D (A01 family) 0.0174 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0102 0.4326 0.5371
Loa Loa (eye worm) hypothetical protein 0.0102 0.4326 0.5371
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0137 0.7116 1
Plasmodium falciparum plasmepsin VI 0.0059 0.0928 1
Schistosoma mansoni hypothetical protein 0.0102 0.4326 0.4326
Mycobacterium ulcerans hypothetical protein 0.0147 0.7908 0.5
Plasmodium falciparum plasmepsin I 0.0059 0.0928 1
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0059 0.0928 0.1305
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0137 0.7116 0.7116
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0149 0.8053 1
Plasmodium falciparum plasmepsin IV 0.0059 0.0928 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0137 0.7116 1
Plasmodium falciparum plasmepsin II 0.0059 0.0928 1
Mycobacterium tuberculosis Probable aminotransferase 0.0147 0.7908 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 904 nM Inhibition of human plasma renin ChEMBL. 1495010
IC50 (binding) = 904 nM Inhibition of human plasma renin ChEMBL. 1495010

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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