Detailed information for compound 275893

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 648.792 | Formula: C35H48N6O6
  • H donors: 5 H acceptors: 6 LogP: 2.53 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(CC(C(C(=O)NC(C)C)O)NC(=O)C(NC(=O)C(Cc1cccc2c1cccc2)CC(=O)N1CCOCC1)Cc1nc[nH]c1)C
  • InChi: 1S/C35H48N6O6/c1-22(2)16-29(32(43)35(46)38-23(3)4)39-34(45)30(19-27-20-36-21-37-27)40-33(44)26(18-31(42)41-12-14-47-15-13-41)17-25-10-7-9-24-8-5-6-11-28(24)25/h5-11,20-23,26,29-30,32,43H,12-19H2,1-4H3,(H,36,37)(H,38,46)(H,39,45)(H,40,44)
  • InChiKey: IBPJGZMJBIETIK-UHFFFAOYSA-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
Rattus norvegicus 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
Neospora caninum Renin, related 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
Neospora caninum Pepsinogen A1, related 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 subfamily A1A unassigned peptidase (A01 family) 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
Loa Loa (eye worm) aspartic protease BmAsp-2 Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin IV 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 mansoni cathepsin D (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
Schistosoma mansoni cathepsin D (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
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
Babesia bovis eukaryotic aspartyl protease family protein 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 knowlesi aspartyl protease, 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
Plasmodium knowlesi plasmepsin IV, putative 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 yoelii plasmepsin 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
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 VI Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin II 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
Toxoplasma gondii aspartyl protease ASP1 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 vivax aspartyl proteinase, 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
Loa Loa (eye worm) 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
Toxoplasma gondii aspartyl proteinase (eimepsin), 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
Candida albicans secretory aspartyl proteinase SAP4p Renin   402 aa 341 aa 24.3 %
Plasmodium berghei plasmepsin VII Renin   402 aa 360 aa 27.2 %
Candida albicans secretory aspartyl proteinase SAP4p Renin   402 aa 341 aa 24.3 %
Plasmodium knowlesi eukaryotic aspartyl protease, putative Renin   402 aa 328 aa 28.7 %
Plasmodium falciparum plasmepsin VII Renin   402 aa 367 aa 24.3 %
Onchocerca volvulus Renin   402 aa 340 aa 30.6 %
Plasmodium falciparum plasmepsin IX Renin   402 aa 438 aa 25.3 %
Onchocerca volvulus Sphingomyelin phosphodiesterase 1 homolog Renin   402 aa 414 aa 40.3 %
Plasmodium falciparum plasmepsin X renin 406 aa 352 aa 26.4 %
Babesia bovis aspartyl protease, putative Renin   402 aa 333 aa 25.8 %
Babesia bovis aspartyl protease, putative Renin   402 aa 350 aa 28.3 %
Drosophila melanogaster CG31926 gene product from transcript CG31926-RB Renin   402 aa 415 aa 33.5 %
Plasmodium falciparum plasmepsin X Renin   402 aa 332 aa 29.8 %
Candida albicans secretory aspartyl proteinase SAP8p Renin   402 aa 333 aa 23.7 %
Plasmodium falciparum plasmepsin III Renin   402 aa 345 aa 29.9 %
Toxoplasma gondii aspartyl protease ASP3 Renin   402 aa 324 aa 29.9 %
Candida albicans secretory aspartyl proteinase SAP5p Renin   402 aa 354 aa 24.6 %
Loa Loa (eye worm) aspartic protease BmAsp-1 Renin   402 aa 408 aa 26.5 %
Plasmodium vivax aspartyl protease, putative Renin   402 aa 385 aa 27.8 %
Candida albicans secretory aspartyl proteinase SAP5p Renin   402 aa 354 aa 24.6 %
Candida albicans secretory aspartyl proteinase SAP10p, related to SAP9p Renin   402 aa 344 aa 21.8 %
Plasmodium knowlesi aspartyl protease, putative Renin   402 aa 369 aa 27.1 %
Candida albicans secretory aspartyl proteinase SAP8p Renin   402 aa 333 aa 23.7 %
Candida albicans secretory aspartyl proteinase SAP10p, related to SAP9p Renin   402 aa 344 aa 21.8 %
Neospora caninum hypothetical protein Renin   402 aa 324 aa 29.6 %
Candida albicans secretory aspartyl proteinase SAP6p Renin   402 aa 341 aa 24.6 %
Schistosoma mansoni memapsin-2 (A01 family) Renin   402 aa 440 aa 21.1 %
Plasmodium berghei plasmepsin X Renin   402 aa 329 aa 29.8 %
Plasmodium vivax aspartyl protease, putative Renin   402 aa 455 aa 25.1 %
Plasmodium yoelii Eukaryotic aspartyl protease, putative Renin   402 aa 329 aa 29.5 %
Neospora caninum Cathepsin D enzyme (EC 3.4.23.5), related Renin   402 aa 358 aa 30.4 %
Candida albicans secretory aspartyl proteinase SAP6p Renin   402 aa 341 aa 24.9 %
Toxoplasma gondii aspartyl protease Renin   402 aa 417 aa 28.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium leprae Probable transmembrane transport protein 0.0539 0.2574 0.5
Echinococcus multilocularis carbonic anhydrase II 0.0273 0.0946 1
Echinococcus granulosus carbonic anhydrase 0.016 0.0258 0.2728
Plasmodium falciparum protein kinase 5 0.0239 0.074 1
Loa Loa (eye worm) hypothetical protein 0.0236 0.0724 0.765
Onchocerca volvulus 0.0467 0.2132 0.5
Schistosoma mansoni carbonic anhydrase-related 0.016 0.0258 0.1837
Echinococcus multilocularis cyclin dependent kinase 1 0.0239 0.074 0.7815
Echinococcus multilocularis cyclin dependent kinase 5 0.0239 0.074 0.7815
Echinococcus multilocularis carbonic anhydrase 0.016 0.0258 0.2728
Giardia lamblia Kinase, CMGC CDK 0.0239 0.074 0.5
Echinococcus multilocularis cyclin dependent kinase 1 0.0239 0.074 0.7815
Schistosoma mansoni cathepsin D (A01 family) 0.0348 0.1406 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0273 0.0946 0.6732
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0239 0.074 0.7815
Giardia lamblia Kinase, CMGC CDK 0.0239 0.074 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0239 0.074 0.074
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0652 0.3263 0.1022
Loa Loa (eye worm) carbonic anhydrase 3 0.0273 0.0946 1
Schistosoma mansoni cathepsin D (A01 family) 0.0348 0.1406 1
Echinococcus multilocularis cyclin dependent kinase 0.0239 0.074 0.7815
Loa Loa (eye worm) hypothetical protein 0.016 0.0258 0.2728
Trichomonas vaginalis CMGC family protein kinase 0.0239 0.074 0.074
Echinococcus granulosus carbonic anhydrase 0.016 0.0258 0.2728
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0273 0.0946 0.6732
Echinococcus multilocularis carbonic anhydrase 0.016 0.0258 0.2728
Plasmodium vivax protein kinase Crk2 0.0239 0.074 1
Trichomonas vaginalis conserved hypothetical protein 0.1753 1 1
Loa Loa (eye worm) hypothetical protein 0.016 0.0258 0.2728
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0273 0.0946 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0273 0.0946 1
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0239 0.074 1
Echinococcus granulosus cyclin dependent kinase 0.0239 0.074 0.7815
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0239 0.074 0.7815
Echinococcus granulosus cyclin dependent kinase 5 0.0239 0.074 0.7815
Trichomonas vaginalis CMGC family protein kinase 0.0239 0.074 0.074
Entamoeba histolytica cell division protein kinase 2, putative 0.0239 0.074 0.5
Loa Loa (eye worm) hypothetical protein 0.016 0.0258 0.2728
Brugia malayi cell division control protein 2 homolog 0.0239 0.074 0.6995
Onchocerca volvulus Putative sulfate transporter 0.0467 0.2132 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0273 0.0946 1
Echinococcus granulosus cyclin dependent kinase 1 0.0239 0.074 0.7815
Entamoeba histolytica cell division protein kinase 2, putative 0.0239 0.074 0.5
Brugia malayi Protein kinase domain containing protein 0.0239 0.074 0.6995
Toxoplasma gondii hypothetical protein 0.016 0.0258 0.3491
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0273 0.0946 1
Schistosoma mansoni serine/threonine protein kinase 0.0239 0.074 0.5261
Schistosoma mansoni carbonic anhydrase-related 0.016 0.0258 0.1837
Echinococcus granulosus carbonic anhydrase 0.016 0.0258 0.2728
Trypanosoma brucei carbonic anhydrase-like protein 0.0273 0.0946 1
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.1641 0.9311 1
Echinococcus granulosus carbonic anhydrase II 0.0273 0.0946 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0273 0.0946 1
Schistosoma mansoni serine/threonine protein kinase 0.0239 0.074 0.5261
Schistosoma mansoni carbonic anhydrase-related 0.016 0.0258 0.1837
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.016 0.0258 0.2728
Schistosoma mansoni hypothetical protein 0.016 0.0258 0.1837
Trichomonas vaginalis conserved hypothetical protein 0.1753 1 1
Plasmodium falciparum carbonic anhydrase 0.016 0.0258 0.3491
Echinococcus multilocularis carbonic anhydrase 0.016 0.0258 0.2728
Schistosoma mansoni carbonic anhydrase 0.016 0.0258 0.1837
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0239 0.074 0.7815
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0239 0.074 0.7815
Leishmania major carbonic anhydrase-like protein 0.0273 0.0946 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.00000013 M Inhibitory concentration against human renin ChEMBL. 3127587
IC50 (binding) = 0.00000013 M Inhibitory concentration was measured against plasma renin from human ChEMBL. 3127587
IC50 (binding) = 0.00000013 M Inhibitory concentration against human renin ChEMBL. 3127587
IC50 (binding) = 0.00000013 M Inhibitory concentration was measured against plasma renin from human ChEMBL. 3127587
IC50 (binding) = 0.0000011 M Inhibitory concentration was measured against plasma renin from dog ChEMBL. 3127587
IC50 (binding) = 0.0000011 M Inhibitory concentration was measured against plasma renin from dog ChEMBL. 3127587
IC50 (binding) = 0.0000044 M Inhibitory concentration was measured against plasma renin from rat ChEMBL. 3127587
IC50 (binding) = 0.0000044 M Inhibitory concentration was measured against plasma renin from rat ChEMBL. 3127587

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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