Detailed information for compound 1643380

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1198.42 | Formula: C62H83N15O10
  • H donors: 13 H acceptors: 12 LogP: 2.93 Rotable bonds: 41
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H](C(=O)N)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)CCCc1ccccc1
  • InChi: 1S/C62H83N15O10/c1-38(2)53(61(86)74-49(31-41-23-25-44(78)26-24-41)57(82)70-45(54(64)79)19-9-10-27-63)76-56(81)47(20-11-18-39-14-5-3-6-15-39)71-59(84)50(32-42-34-65-36-68-42)72-58(83)48(30-40-16-7-4-8-17-40)73-60(85)52-22-13-29-77(52)62(87)51(33-43-35-66-37-69-43)75-55(80)46-21-12-28-67-46/h3-8,14-17,23-26,34-38,45-53,67,78H,9-13,18-22,27-33,63H2,1-2H3,(H2,64,79)(H,65,68)(H,66,69)(H,70,82)(H,71,84)(H,72,83)(H,73,85)(H,74,86)(H,75,80)(H,76,81)/t45-,46-,47+,48-,49-,50-,51-,52-,53-/m0/s1
  • InChiKey: SLPHEEIIYGXLQD-LVBJKYAUSA-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
Plasmodium berghei plasmepsin IV 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
Neospora caninum Renin, related 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
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
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 II 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 yoelii hypothetical protein 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 knowlesi plasmepsin IV, 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
Theileria parva cathepsin E, 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 plasmepsin 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
Plasmodium berghei plasmepsin VI Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin IV 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
Candida albicans vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C) 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 yoelii hypothetical protein 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
Neospora caninum Pepsinogen A1, related 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
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
Toxoplasma gondii aspartyl proteinase (eimepsin), 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
Cryptosporidium hominis aspartyl protease precursor 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
Giardia lamblia Ser/Thr protein kinase 0.0016 0 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0051 0.0389 0.0389
Entamoeba histolytica zinc finger domain containing protein 0.0016 0 0.5
Plasmodium falciparum plasmepsin I 0.0059 0.0484 0.0484
Trypanosoma cruzi hypothetical protein, conserved 0.032 0.3438 1
Brugia malayi TAR-binding protein 0.0051 0.0389 0.0389
Toxoplasma gondii aspartyl protease ASP1 0.0059 0.0484 0.0484
Giardia lamblia Kinase, NEK 0.0016 0 0.5
Onchocerca volvulus 0.0899 1 1
Giardia lamblia Hypothetical protein 0.0016 0 0.5
Leishmania major hypothetical protein, conserved 0.032 0.3438 1
Giardia lamblia Protein 21.1 0.0016 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0899 1 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0899 1 1
Giardia lamblia Protein 21.1 0.0016 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.032 0.3438 1
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0899 1 1
Schistosoma mansoni tar DNA-binding protein 0.0051 0.0389 0.0389
Loa Loa (eye worm) hypothetical protein 0.032 0.3438 0.3438
Toxoplasma gondii Zn-finger in Ran binding protein and others domain-containing protein 0.032 0.3438 0.3438
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0899 1 1
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0899 1 1
Plasmodium falciparum plasmepsin IV 0.0059 0.0484 0.0484
Entamoeba histolytica zinc finger domain containing protein 0.0016 0 0.5
Giardia lamblia Protein 21.1 0.0016 0 0.5
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0899 1 1
Entamoeba histolytica SPRY domain protein 0.0016 0 0.5
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.032 0.3438 1
Giardia lamblia Kinase, NEK 0.0016 0 0.5
Onchocerca volvulus 0.032 0.3438 0.3438
Brugia malayi YY1-associated factor 2 0.032 0.3438 0.3438
Schistosoma mansoni zinc finger protein 0.032 0.3438 0.3438
Loa Loa (eye worm) hypothetical protein 0.032 0.3438 0.3438
Echinococcus multilocularis Nuclear pore complex protein Nup153 0.032 0.3438 0.3438
Entamoeba histolytica zinc finger domain containing protein 0.0016 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0051 0.0389 0.0389
Loa Loa (eye worm) hypothetical protein 0.0103 0.0985 0.0985
Trypanosoma cruzi hypothetical protein, conserved 0.032 0.3438 1
Onchocerca volvulus Huntingtin homolog 0.0103 0.0985 0.0985
Echinococcus granulosus SWI:SNF matrix associated 0.0899 1 1
Giardia lamblia Protein 21.1 0.0016 0 0.5
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0899 1 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0059 0.0484 0.0484
Schistosoma mansoni TRABID protein (C64 family) 0.032 0.3438 0.3438
Plasmodium falciparum plasmepsin VI 0.0059 0.0484 0.0484
Plasmodium falciparum zinc finger Ran-binding domain-containing protein 2, putative 0.032 0.3438 0.3438
Giardia lamblia Protein 21.1 0.0016 0 0.5
Giardia lamblia Hypothetical protein 0.0016 0 0.5
Onchocerca volvulus 0.032 0.3438 0.3438
Giardia lamblia Zinc finger domain 0.0016 0 0.5
Giardia lamblia Protein 21.1 0.0016 0 0.5
Entamoeba histolytica zinc finger domain containing protein 0.0016 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.032 0.3438 1
Giardia lamblia Ribonuclease 0.0016 0 0.5
Giardia lamblia Zinc finger domain 0.0016 0 0.5
Entamoeba histolytica zinc finger domain containing protein 0.0016 0 0.5
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.032 0.3438 0.3438
Giardia lamblia Protein 21.1 0.0016 0 0.5
Entamoeba histolytica zinc finger domain containing protein 0.0016 0 0.5
Giardia lamblia Protein 21.1 0.0016 0 0.5
Toxoplasma gondii ran binding protein 0.032 0.3438 0.3438
Giardia lamblia Protein 21.1 0.0016 0 0.5
Entamoeba histolytica zinc finger domain containing protein 0.0016 0 0.5
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0059 0.0484 0.0484
Brugia malayi RNA binding protein 0.0051 0.0389 0.0389
Schistosoma mansoni hypothetical protein 0.0899 1 1
Leishmania major hypothetical protein, conserved 0.032 0.3438 1
Giardia lamblia E3 ubiquitin ligase for Rad6p required for the ubiquitination of histone H2B 0.0016 0 0.5
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.032 0.3438 0.3438
Echinococcus granulosus tar DNA binding protein 0.0051 0.0389 0.0389
Schistosoma mansoni brg-1 associated factor 0.0899 1 1
Onchocerca volvulus 0.032 0.3438 0.3438
Echinococcus multilocularis SWI:SNF matrix associated 0.0899 1 1
Giardia lamblia Protein 21.1 0.0016 0 0.5
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0059 0.0484 0.0484
Giardia lamblia Hypothetical protein 0.0016 0 0.5
Chlamydia trachomatis SWIB complex protein 0.0899 1 0.5
Echinococcus multilocularis tar DNA binding protein 0.0051 0.0389 0.0389
Leishmania major hypothetical protein, conserved 0.032 0.3438 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0051 0.0389 0.0389
Echinococcus granulosus ring and YY1 binding protein 0.032 0.3438 0.3438
Giardia lamblia Protein 21.1 0.0016 0 0.5
Giardia lamblia Protein 21.1 0.0016 0 0.5
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.032 0.3438 1
Giardia lamblia Hypothetical protein 0.0016 0 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.0899 1 1
Plasmodium vivax hypothetical protein, conserved 0.0899 1 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0899 1 1
Giardia lamblia Protein 21.1 0.0016 0 0.5
Giardia lamblia Kinase 0.0016 0 0.5
Echinococcus granulosus Nuclear pore complex protein Nup153 0.032 0.3438 0.3438
Entamoeba histolytica hypothetical protein 0.0016 0 0.5
Plasmodium vivax aspartyl proteinase, putative 0.0059 0.0484 0.0484
Giardia lamblia Protein 21.1 0.0016 0 0.5
Giardia lamblia Protein 21.1 0.0016 0 0.5
Brugia malayi hypothetical protein 0.0103 0.0985 0.0985
Onchocerca volvulus 0.032 0.3438 0.3438
Plasmodium vivax plasmepsin IV, putative 0.0059 0.0484 0.0484
Loa Loa (eye worm) hypothetical protein 0.032 0.3438 0.3438
Loa Loa (eye worm) brahma associated protein 0.0899 1 1
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.032 0.3438 1
Giardia lamblia Protein 21.1 0.0016 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0051 0.0389 0.0389
Echinococcus granulosus Zinc finger RanBP2 type 0.032 0.3438 0.3438
Giardia lamblia Protein 21.1 0.0016 0 0.5
Entamoeba histolytica hypothetical protein 0.0016 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0059 0.0484 0.0484
Schistosoma mansoni hypothetical protein 0.032 0.3438 0.3438
Plasmodium falciparum plasmepsin II 0.0059 0.0484 0.0484
Echinococcus multilocularis Zinc finger, RanBP2 type 0.032 0.3438 0.3438
Giardia lamblia Protein 21.1 0.0016 0 0.5
Schistosoma mansoni hypothetical protein 0.0899 1 1
Echinococcus granulosus zinc finger protein Ran binding 0.032 0.3438 0.3438
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.032 0.3438 1
Giardia lamblia Hypothetical protein 0.0016 0 0.5
Brugia malayi SWIB/MDM2 domain containing protein 0.0899 1 1
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.032 0.3438 0.3438
Giardia lamblia Protein 21.1 0.0016 0 0.5
Brugia malayi brahma associated protein 60 kDa 0.0899 1 1
Giardia lamblia Hypothetical protein 0.0016 0 0.5
Giardia lamblia Hypothetical protein 0.0016 0 0.5
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.032 0.3438 1
Loa Loa (eye worm) hypothetical protein 0.032 0.3438 0.3438
Onchocerca volvulus Huntingtin homolog 0.0103 0.0985 0.0985
Schistosoma mansoni RNA binding protein 0.032 0.3438 0.3438
Schistosoma mansoni tar DNA-binding protein 0.0051 0.0389 0.0389
Loa Loa (eye worm) RNA binding protein 0.0051 0.0389 0.0389
Leishmania major hypothetical protein, conserved 0.032 0.3438 1
Echinococcus multilocularis zinc finger protein Ran binding 0.032 0.3438 0.3438
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0059 0.0484 0.0484
Schistosoma mansoni cathepsin D (A01 family) 0.0174 0.1785 0.1785
Giardia lamblia Protein 21.1 0.0016 0 0.5
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.032 0.3438 1
Schistosoma mansoni tar DNA-binding protein 0.0051 0.0389 0.0389
Schistosoma mansoni hypothetical protein 0.0899 1 1
Trypanosoma cruzi WLM domain containing protein, putative 0.032 0.3438 1
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.032 0.3438 0.3438
Schistosoma mansoni cathepsin D (A01 family) 0.0174 0.1785 0.1785
Leishmania major hypothetical protein, conserved 0.032 0.3438 1
Echinococcus multilocularis ring and YY1 binding protein 0.032 0.3438 0.3438
Giardia lamblia Protein 21.1 0.0016 0 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.0899 1 1
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0059 0.0484 0.0484
Onchocerca volvulus Ubiquitin thioesterase ZRANB1 homolog 0.032 0.3438 0.3438
Loa Loa (eye worm) hypothetical protein 0.0103 0.0985 0.0985
Chlamydia trachomatis DNA topoisomerase I 0.0899 1 0.5
Schistosoma mansoni fusion 0.032 0.3438 0.3438
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.032 0.3438 1
Loa Loa (eye worm) TAR-binding protein 0.0051 0.0389 0.0389
Giardia lamblia Protein 21.1 0.0016 0 0.5
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0059 0.0484 0.0484
Giardia lamblia Protein 21.1 0.0016 0 0.5
Trypanosoma cruzi WLM domain containing protein, putative 0.032 0.3438 1
Entamoeba histolytica zinc finger domain containing protein 0.0016 0 0.5
Giardia lamblia Protein 21.1 0.0016 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.032 0.3438 1
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0899 1 1
Loa Loa (eye worm) hypothetical protein 0.032 0.3438 0.3438

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 27 nM Inhibitory activity against human plasma renin ChEMBL. 3302256

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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