Detailed information for compound 39549

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 796.925 | Formula: C36H54F2N8O8S
  • H donors: 6 H acceptors: 7 LogP: 1.91 Rotable bonds: 22
    Rule of 5 violations (Lipinski): 3
  • SMILES: O=C([C@@H](NC(=O)[C@@H](NS(=O)(=O)N1CCOCC1)Cc1ccccc1)Cc1nc[nH]c1)N[C@H](C(C(C(=O)NCCN1CCOCC1)(F)F)O)CC1CCCCC1
  • InChi: 1S/C36H54F2N8O8S/c37-36(38,35(50)40-11-12-45-13-17-53-18-14-45)32(47)29(21-26-7-3-1-4-8-26)42-33(48)30(23-28-24-39-25-41-28)43-34(49)31(22-27-9-5-2-6-10-27)44-55(51,52)46-15-19-54-20-16-46/h2,5-6,9-10,24-26,29-32,44,47H,1,3-4,7-8,11-23H2,(H,39,41)(H,40,50)(H,42,48)(H,43,49)/t29-,30-,31-,32?/m0/s1
  • InChiKey: BVPCJACDNLTJEX-WDJCGXDUSA-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
Trypanosoma cruzi trypanothione reductase, putative Curated by TDR Targets References
Homo sapiens renin Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) aspartic protease BmAsp-2 Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin II Get druggable targets OG5_126885 All targets in OG5_126885
Brugia malayi glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium knowlesi glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) Get druggable targets OG5_126885 All targets in OG5_126885
Trypanosoma cruzi trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei plasmepsin IV Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Toxoplasma gondii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium falciparum plasmepsin VI Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium vivax thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
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
Neospora caninum Glutathione reductase, related Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium hominis thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus multilocularis thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Babesia bovis eukaryotic aspartyl protease family protein Get druggable targets OG5_126885 All targets in OG5_126885
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum Cathepsin D precursor, putative Get druggable targets OG5_126885 All targets in OG5_126885
Brugia malayi Thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Theileria parva pepsinogen, putative Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium vivax glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum ko:K00384 thioredoxin reductase (NADPH) [EC1.8.1.9], putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii plasmepsin Get druggable targets OG5_126885 All targets in OG5_126885
Leishmania braziliensis trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C) Get druggable targets OG5_126885 All targets in OG5_126885
Loa Loa (eye worm) thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania donovani trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium hominis aspartyl protease precursor 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 hypothetical protein Get druggable targets OG5_126885 All targets in OG5_126885
Leishmania major trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium falciparum plasmepsin I Get druggable targets OG5_126885 All targets in OG5_126885
Trypanosoma brucei trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii hypothetical protein Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Neospora caninum MGC84926 protein, related Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium knowlesi thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania mexicana trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) hypothetical protein 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 falciparum plasmepsin IV Get druggable targets OG5_126885 All targets in OG5_126885
Babesia bovis thiodoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium parvum thioredoxin reductase 1 Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei gambiense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium vivax plasmepsin IV, putative Get druggable targets OG5_126885 All targets in OG5_126885
Loa Loa (eye worm) glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania infantum trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium vivax aspartyl proteinase, putative 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
Theileria parva thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Toxoplasma gondii aspartyl proteinase (eimepsin), 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
Schistosoma mansoni cathepsin D (A01 family) 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
Echinococcus granulosus cathepsin d lysosomal aspartyl protease Get druggable targets OG5_126885 All targets in OG5_126885
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Theileria parva cathepsin E, putative Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium berghei glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium parvum membrane bound aspartyl proteinase with a signal peptide plus transmembrane domain Get druggable targets OG5_126885 All targets in OG5_126885
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus granulosus thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma congolense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei plasmepsin VI 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 plasmepsin IV, 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
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 %
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast trypanothione reductase, putative 492 aa 548 aa 21.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum plasmepsin VI 0.0059 0.221 0.6554
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0026 0 0.5
Plasmodium vivax thioredoxin reductase, putative 0.0076 0.3372 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0076 0.3372 0.3582
Plasmodium vivax glutathione reductase, putative 0.0076 0.3372 1
Entamoeba histolytica poly(ADP-ribose) glycohydrolase, putative 0.0165 0.9413 1
Trypanosoma cruzi poly(ADP-ribose) glycohydrolase, putative 0.0165 0.9413 1
Brugia malayi Poly 0.0165 0.9413 1
Trypanosoma brucei poly(ADP-ribose) glycohydrolase, putative 0.0165 0.9413 1
Trypanosoma cruzi poly(ADP-ribose) glycohydrolase, putative 0.0165 0.9413 1
Plasmodium falciparum thioredoxin reductase 0.0076 0.3372 1
Brugia malayi glutathione reductase 0.0076 0.3372 0.3582
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0026 0 0.5
Plasmodium falciparum glutathione reductase 0.0076 0.3372 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0026 0 0.5
Toxoplasma gondii poly(ADP-ribose) glycohydrolase 0.0165 0.9413 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0059 0.221 0.221
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0059 0.221 0.2348
Trypanosoma brucei trypanothione reductase 0.0076 0.3372 0.3582
Plasmodium falciparum plasmepsin II 0.0059 0.221 0.6554
Plasmodium falciparum plasmepsin IV 0.0059 0.221 0.6554
Schistosoma mansoni cathepsin D (A01 family) 0.0174 1 1
Giardia lamblia NADH oxidase lateral transfer candidate 0.0026 0 0.5
Echinococcus granulosus thioredoxin glutathione reductase 0.0076 0.3372 0.3582
Plasmodium falciparum plasmepsin I 0.0059 0.221 0.6554
Loa Loa (eye worm) Poly(ADP-ribose) glycohydrolase 0.0165 0.9413 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0076 0.3372 1
Treponema pallidum NADH oxidase 0.0026 0 0.5
Schistosoma mansoni poly(ADP-ribose) glycohydrolase 0.0165 0.9413 0.9413
Plasmodium vivax plasmepsin IV, putative 0.0059 0.221 0.6554
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0026 0 0.5
Loa Loa (eye worm) glutathione reductase 0.0076 0.3372 0.1613
Toxoplasma gondii poly(ADP-ribose) glycohydrolase 0.0074 0.3202 0.3401
Entamoeba histolytica hypothetical protein 0.0165 0.9413 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0026 0 0.5
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0026 0 0.5
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0059 0.221 0.2348
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0059 0.221 1
Brugia malayi Thioredoxin reductase 0.0076 0.3372 0.3582
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0026 0 0.5
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0059 0.221 0.2348
Echinococcus multilocularis poly(ADP ribose) glycohydrolase 0.0165 0.9413 1
Plasmodium vivax aspartyl proteinase, putative 0.0059 0.221 0.6554
Toxoplasma gondii thioredoxin reductase 0.0076 0.3372 0.3582
Trypanosoma cruzi trypanothione reductase, putative 0.0076 0.3372 0.3582
Leishmania major trypanothione reductase 0.0076 0.3372 1
Echinococcus granulosus polyADP ribose glycohydrolase 0.0165 0.9413 1
Loa Loa (eye worm) thioredoxin reductase 0.0076 0.3372 0.1613
Toxoplasma gondii aspartyl protease ASP1 0.0059 0.221 0.2348

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 0.001 M Inhibitory activity against bovine Cathepsin D ChEMBL. 1732531
IC50 (binding) > 0.001 M Inhibitory activity against bovine Cathepsin D ChEMBL. 1732531
IC50 (binding) = 2.96 nM The concentration of the compound producing 50% inhibition of renin activity in monkey plasma was determined by radioimmunoassay. ChEMBL. 1732531
IC50 (binding) = 2.96 nM The concentration of the compound producing 50% inhibition of renin activity in monkey plasma was determined by radioimmunoassay. ChEMBL. 1732531
Ratio (binding) > 10000 Ratio (IC50) for binding to cathepsin and renin ChEMBL. 1732531

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.