Detailed information for compound 1028909

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 586.246 | Formula: C31H56ClN3O5
  • H donors: 4 H acceptors: 3 LogP: 4.98 Rotable bonds: 20
    Rule of 5 violations (Lipinski): 2
  • SMILES: COCCCCc1cc(ccc1OC)C[C@H](C(C)C)C[C@@H]([C@H](C[C@H](C(=O)NCC(C(=O)N)(C)C)C(C)C)O)N.Cl
  • InChi: 1S/C31H55N3O5.ClH/c1-20(2)24(16-22-12-13-28(39-8)23(15-22)11-9-10-14-38-7)17-26(32)27(35)18-25(21(3)4)29(36)34-19-31(5,6)30(33)37;/h12-13,15,20-21,24-27,35H,9-11,14,16-19,32H2,1-8H3,(H2,33,37)(H,34,36);1H/t24-,25-,26-,27-;/m0./s1
  • InChiKey: BNCWHWNBMDRWPP-LQHVCSEWSA-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
Callithrix jacchus Renin Starlite/ChEMBL 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) 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 aspartyl protease, 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
Theileria parva pepsinogen, 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 falciparum plasmepsin I 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 proteinase (eimepsin), putative 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
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 mansoni cathepsin D (A01 family) 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 berghei plasmepsin VI 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
Babesia bovis eukaryotic aspartyl protease family 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
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
Candida albicans vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C) 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
Plasmodium yoelii hypothetical 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
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 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 mansoni subfamily A1A unassigned peptidase (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
Toxoplasma gondii aspartyl protease ASP1 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 plasmepsin IV, putative Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin IV Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium berghei plasmepsin IV 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 III Renin   400 aa 336 aa 29.8 %
Candida albicans secretory aspartyl proteinase SAP4p Renin   400 aa 372 aa 25.5 %
Candida albicans secretory aspartyl proteinase SAP4p Renin   400 aa 372 aa 25.5 %
Cryptosporidium parvum secreted pepsinogen like aspartyl protease having a signal peptide Renin   400 aa 407 aa 23.1 %
Dictyostelium discoideum hypothetical protein Renin   400 aa 363 aa 22.0 %
Babesia bovis aspartyl protease, putative Renin   400 aa 398 aa 23.9 %
Loa Loa (eye worm) aspartic protease BmAsp-1 Renin   400 aa 400 aa 26.8 %
Onchocerca volvulus Renin   400 aa 385 aa 27.3 %
Plasmodium berghei plasmepsin VII Renin   400 aa 389 aa 26.0 %
Candida albicans secretory aspartyl proteinase SAP5p Renin   400 aa 347 aa 24.5 %
Toxoplasma gondii aspartyl protease Renin   400 aa 417 aa 29.5 %
Plasmodium falciparum plasmepsin VII Renin   400 aa 426 aa 23.7 %
Candida albicans secretory aspartyl proteinase SAP7p Renin   400 aa 374 aa 25.4 %
Plasmodium knowlesi eukaryotic aspartyl protease, putative Renin   400 aa 352 aa 28.7 %
Plasmodium knowlesi aspartyl protease, putative Renin   400 aa 375 aa 25.9 %
Neospora caninum Cathepsin D enzyme (EC 3.4.23.5), related Renin   400 aa 364 aa 31.0 %
Candida albicans secretory aspartyl proteinase SAP6p Renin   400 aa 355 aa 26.8 %
Candida albicans secretory aspartyl proteinase SAP10p, related to SAP9p Renin   400 aa 356 aa 21.6 %
Candida albicans secretory aspartyl proteinase SAP8p Renin   400 aa 342 aa 26.3 %
Dictyostelium discoideum hypothetical protein Renin   400 aa 352 aa 21.9 %
Candida albicans secretory aspartyl proteinase SAP6p Renin   400 aa 355 aa 26.8 %
Plasmodium vivax aspartyl protease, putative Renin   400 aa 374 aa 25.4 %
Candida albicans secretory aspartyl proteinase SAP7p Renin   400 aa 374 aa 25.4 %
Schistosoma japonicum Lysosomal aspartic protease precursor, putative Renin   400 aa 326 aa 32.8 %
Plasmodium vivax aspartyl protease, putative Renin   400 aa 349 aa 28.1 %
Plasmodium yoelii Eukaryotic aspartyl protease, putative Renin   400 aa 338 aa 26.3 %
Candida albicans secretory aspartyl proteinase SAP10p, related to SAP9p Renin   400 aa 356 aa 21.6 %
Babesia bovis aspartyl protease, putative Renin   400 aa 354 aa 25.7 %
Plasmodium berghei plasmepsin X Renin   400 aa 383 aa 25.3 %
Candida albicans secretory aspartyl proteinase SAP5p Renin   400 aa 347 aa 24.5 %
Plasmodium falciparum plasmepsin X renin 406 aa 352 aa 26.4 %
Cryptosporidium parvum AT hook motif protein, putative Renin   400 aa 399 aa 21.8 %
Drosophila melanogaster CG31926 gene product from transcript CG31926-RB Renin   400 aa 388 aa 31.2 %
Plasmodium falciparum plasmepsin X Renin   400 aa 338 aa 26.6 %
Toxoplasma gondii aspartyl protease ASP3 Renin   400 aa 335 aa 32.8 %
Neospora caninum hypothetical protein Renin   400 aa 340 aa 32.6 %
Onchocerca volvulus Sphingomyelin phosphodiesterase 1 homolog Renin   400 aa 398 aa 37.2 %
Candida albicans secretory aspartyl proteinase SAP8p Renin   400 aa 342 aa 26.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum eukaryotic initiation factor 4A 0.0128 0.3096 1
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0118 0.2766 0.4653
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0118 0.2766 0.8935
Plasmodium vivax aspartyl proteinase, putative 0.0118 0.2766 0.8923
Plasmodium vivax RNA helicase-1, putative 0.0128 0.3096 1
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0128 0.3096 0.5
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0128 0.3096 1
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0128 0.3096 0.0807
Loa Loa (eye worm) hypothetical protein 0.0128 0.3096 0.5214
Onchocerca volvulus 0.0248 0.685 1
Plasmodium vivax plasmepsin IV, putative 0.0118 0.2766 0.8923
Leishmania major eukaryotic initiation factor 4a, putative 0.0128 0.3096 0.5
Schistosoma mansoni cathepsin D (A01 family) 0.0348 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0125 0.2983 0.5022
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0128 0.3096 0.449
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0128 0.3096 0.0807
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0118 0.2766 0.8923
Leishmania major eukaryotic initiation factor 4a, putative 0.0128 0.3096 0.5
Treponema pallidum ATP-dependent RNA helicase 0.0128 0.3096 0.5
Trichomonas vaginalis set domain proteins, putative 0.0248 0.685 1
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0128 0.3096 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0218 0.5904 1
Brugia malayi Pre-SET motif family protein 0.0218 0.5904 1
Loa Loa (eye worm) hypothetical protein 0.0118 0.2766 0.4653
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.0036 0.0117
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0128 0.3096 0.5
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0118 0.2766 0.8923
Toxoplasma gondii aspartyl protease ASP1 0.0118 0.2766 0.8923
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0128 0.3096 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0118 0.2766 0.274
Brugia malayi eukaryotic initiation factor 4A 0.0128 0.3096 0.5214
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0128 0.3096 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0125 0.2983 0.5022
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0128 0.3096 0.3071
Echinococcus granulosus eukaryotic initiation factor 4A 0.0128 0.3096 1
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0128 0.3096 1
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0128 0.3096 0.3071
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0128 0.3096 1
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0128 0.3096 0.0807
Brugia malayi MH2 domain containing protein 0.0125 0.2983 0.5022
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0128 0.3096 0.5
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0128 0.3096 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1 nM Inhibition of human renin ChEMBL. 17824680
IC50 (binding) = 3 nM Inhibition of renin in human plasma ChEMBL. 17824680
IC50 (binding) = 4 nM Inhibition of renin in marmoset plasma ChEMBL. 17824680

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.