Detailed information for compound 1847340

Basic information

Technical information
  • TDR Targets ID: 1847340
  • Name: methyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S) -3-hydroxy-4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl )-2-(phenylmethoxycarbonylamino)propanoyl]ami no]-3-methylbutanoyl]amino]-6-methylheptanoyl ]amino]propanoyl]amino]-6-methylheptanoate
  • MW: 837.013 | Formula: C44H64N6O10
  • H donors: 8 H acceptors: 8 LogP: 4.7 Rotable bonds: 30
    Rule of 5 violations (Lipinski): 3
  • SMILES: COC(=O)C[C@@H]([C@@H](NC(=O)[C@@H](NC(=O)C[C@@H]([C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OCc1ccccc1)CC(C)C)O)C)CC(C)C)O
  • InChi: 1S/C44H64N6O10/c1-25(2)18-33(36(51)21-38(53)46-28(7)41(55)47-34(19-26(3)4)37(52)22-39(54)59-8)48-43(57)40(27(5)6)50-42(56)35(20-30-23-45-32-17-13-12-16-31(30)32)49-44(58)60-24-29-14-10-9-11-15-29/h9-17,23,25-28,33-37,40,45,51-52H,18-22,24H2,1-8H3,(H,46,53)(H,47,55)(H,48,57)(H,49,58)(H,50,56)/t28-,33-,34-,35-,36-,37-,40-/m0/s1
  • InChiKey: OBRHZWCYAVPXND-AJUYTZQHSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methyl-butanoyl]amino]-6-methyl-heptanoyl]amino]propanoyl]amino]-6-methyl-heptanoate
  • (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-1-oxo-2-[[oxo-(phenylmethoxy)methyl]amino]propyl]amino]-3-methyl-1-oxobutyl]amino]-6-methyl-1-oxoheptyl]amino]-1-oxopropyl]amino]-6-methylheptanoic acid methyl ester
  • (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-(benzyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-6-methyl-heptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methyl-enanthic acid methyl ester
  • 91291-35-9
  • AIDS-045148
  • AIDS045148
  • Cbz-Trp-Val-Sta-Ala-Sta-OMe
  • L-Valinamide, N-[(phenylmethoxy)carbonyl]-L-tryptophyl-N-[2-hydroxy-4-[[2-[[2-hydroxy-4-methoxy-1-(2-methylpropyl)-4-oxobutyl]amino]-1-methyl-2-oxoethyl]amino]-1-(2-methylpropyl)-4-oxobutyl]-, stereoisomer
  • Pepstatin A, 1-[N-[(phenylmethoxy)carbonyl]-L-tryptophan]-, methyl ester
  • L-Valinamide, N-((phenylmethoxy)carbonyl)-L-tryptophyl-N-(2-hydroxy-4-((2-((2-hydroxy-4-methoxy-1-(2-methylpropyl)-4-oxobutyl)amino)-1-methyl-2-oxoethyl)amino)-1-(2-methylpropyl)-4-oxobutyl)-, stereoisomer
  • Pepstatin A, 1-(N-((phenylmethoxy)carbonyl)-L-tryptophan)-, methyl ester

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
Loa Loa (eye worm) aspartic protease BmAsp-2 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
Plasmodium falciparum plasmepsin VI 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 vivax aspartyl proteinase, 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
Babesia bovis eukaryotic aspartyl protease family protein 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
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 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
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 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
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
Candida albicans vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C) 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
Theileria parva pepsinogen, putative 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
Theileria parva cathepsin E, 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
Schistosoma japonicum ko:K01379 cathepsin D [EC3.4.23.5], 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 parvum membrane bound aspartyl proteinase with a signal peptide plus transmembrane domain 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
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 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
Schistosoma japonicum Cathepsin D precursor, 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 VI Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium yoelii plasmepsin 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
Candida albicans secretory aspartyl proteinase SAP10p, related to SAP9p Renin   402 aa 344 aa 21.8 %
Drosophila melanogaster CG31926 gene product from transcript CG31926-RB Renin   402 aa 415 aa 33.5 %
Candida albicans secretory aspartyl proteinase SAP6p Renin   402 aa 341 aa 24.9 %
Neospora caninum hypothetical protein Renin   402 aa 324 aa 29.6 %
Plasmodium falciparum plasmepsin X renin 406 aa 352 aa 26.4 %
Toxoplasma gondii aspartyl protease ASP3 Renin   402 aa 324 aa 29.9 %
Plasmodium falciparum plasmepsin IX Renin   402 aa 438 aa 25.3 %
Plasmodium berghei plasmepsin X Renin   402 aa 329 aa 29.8 %
Plasmodium knowlesi aspartyl protease, putative Renin   402 aa 369 aa 27.1 %
Plasmodium berghei plasmepsin VII Renin   402 aa 360 aa 27.2 %
Plasmodium falciparum plasmepsin X Renin   402 aa 332 aa 29.8 %
Plasmodium falciparum plasmepsin III Renin   402 aa 345 aa 29.9 %
Schistosoma mansoni memapsin-2 (A01 family) Renin   402 aa 440 aa 21.1 %
Toxoplasma gondii aspartyl protease Renin   402 aa 417 aa 28.5 %
Babesia bovis aspartyl protease, putative Renin   402 aa 350 aa 28.3 %
Loa Loa (eye worm) aspartic protease BmAsp-1 Renin   402 aa 408 aa 26.5 %
Candida albicans secretory aspartyl proteinase SAP5p Renin   402 aa 354 aa 24.6 %
Candida albicans secretory aspartyl proteinase SAP8p Renin   402 aa 333 aa 23.7 %
Plasmodium knowlesi eukaryotic aspartyl protease, putative Renin   402 aa 328 aa 28.7 %
Onchocerca volvulus Renin   402 aa 340 aa 30.6 %
Candida albicans secretory aspartyl proteinase SAP6p Renin   402 aa 341 aa 24.6 %
Candida albicans secretory aspartyl proteinase SAP4p Renin   402 aa 341 aa 24.3 %
Plasmodium vivax aspartyl protease, putative Renin   402 aa 455 aa 25.1 %
Neospora caninum Cathepsin D enzyme (EC 3.4.23.5), related Renin   402 aa 358 aa 30.4 %
Candida albicans secretory aspartyl proteinase SAP10p, related to SAP9p Renin   402 aa 344 aa 21.8 %
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 %
Babesia bovis aspartyl protease, putative Renin   402 aa 333 aa 25.8 %
Plasmodium falciparum plasmepsin VII Renin   402 aa 367 aa 24.3 %
Plasmodium yoelii Eukaryotic aspartyl protease, putative Renin   402 aa 329 aa 29.5 %
Candida albicans secretory aspartyl proteinase SAP8p Renin   402 aa 333 aa 23.7 %
Onchocerca volvulus Sphingomyelin phosphodiesterase 1 homolog Renin   402 aa 414 aa 40.3 %
Candida albicans secretory aspartyl proteinase SAP4p Renin   402 aa 341 aa 24.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0944 1 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0443 0.1592 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0388 0.0682 0.0682
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0443 0.1592 1
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0443 0.1592 0.5
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0944 1 0.5
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0944 1 0.5
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0944 1 0.5
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0944 1 0.5
Schistosoma mansoni patched 1 0.0388 0.0682 0.0682
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0944 1 1
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0944 1 0.5
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0944 1 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0443 0.1592 1
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0944 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = -6.82 Inhibition of human plasma renin ChEMBL. 3316655
IC50 (binding) = 0.000000015 M Inhibition of hog man plasma renin activity ChEMBL. 3543358
IC50 (binding) = 0.000000022 M Inhibition of rat plasma renin activity ChEMBL. 3543358
IC50 (binding) = 0.000000025 M Inhibition of monkey plasma renin activity ChEMBL. 3543358
IC50 (binding) = 0.000000042 M Inhibition of dog plasma renin activity ChEMBL. 3543358
IC50 (binding) = 0.00000015 M In vitro inhibitory activity against human plasma renin ChEMBL. 3543358
IC50 (binding) = 0.00000015 M Inhibition of man plasma renin activity ChEMBL. 3543358

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

2 literature references were collected for this gene.

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