Detailed information for compound 1462471

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 842.054 | Formula: C46H59N5O8S
  • H donors: 5 H acceptors: 7 LogP: 5.49 Rotable bonds: 25
    Rule of 5 violations (Lipinski): 2
  • SMILES: O[C@H]([C@@H](NC(=O)c1cc(cc(c1)N(S(=O)(=O)C)C)C(=O)N[C@@H](c1ccccc1)C)COCc1ccccc1)C[C@H](C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C)C(C)C
  • InChi: 1S/C46H59N5O8S/c1-30(2)39(45(55)50-42(31(3)4)46(56)47-27-33-17-11-8-12-18-33)26-41(52)40(29-59-28-34-19-13-9-14-20-34)49-44(54)37-23-36(24-38(25-37)51(6)60(7,57)58)43(53)48-32(5)35-21-15-10-16-22-35/h8-25,30-32,39-42,52H,26-29H2,1-7H3,(H,47,56)(H,48,53)(H,49,54)(H,50,55)/t32-,39+,40+,41+,42+/m1/s1
  • InChiKey: HEMFWPJCESMEDL-QBPLJRLLSA-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
Homo sapiens cathepsin D Starlite/ChEMBL References
Homo sapiens beta-site APP-cleaving enzyme 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Theileria parva cathepsin E, putative Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium berghei plasmepsin IV 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 IV Get druggable targets OG5_126885 All targets in OG5_126885
Theileria parva pepsinogen, 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
Schistosoma japonicum ko:K01379 cathepsin D [EC3.4.23.5], putative Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma japonicum ko:K07747 beta-site APP-cleaving enzyme 2 (memapsin 1) [EC3.4.23.45], putative Get druggable targets OG5_135830 All targets in OG5_135830
Plasmodium falciparum plasmepsin I Get druggable targets OG5_126885 All targets in OG5_126885
Neospora caninum Renin, related 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
Plasmodium knowlesi aspartyl protease, 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
Schistosoma mansoni memapsin-2 (A01 family) Get druggable targets OG5_135830 All targets in OG5_135830
Babesia bovis eukaryotic aspartyl protease family 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 yoelii plasmepsin 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
Schistosoma japonicum Cathepsin D precursor, putative 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 vivax plasmepsin IV, 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
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium yoelii hypothetical protein 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 knowlesi plasmepsin IV, 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
Loa Loa (eye worm) hypothetical protein 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 VI 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
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
Cryptosporidium hominis aspartyl protease precursor 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum plasmepsin VII beta-site APP-cleaving enzyme 1 401 aa 352 aa 21.3 %
Plasmodium falciparum plasmepsin X renin 406 aa 352 aa 26.4 %
Plasmodium falciparum plasmepsin X cathepsin D 412 aa 339 aa 28.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis histone deacetylase, putative 0.0281 0.2002 0.9405
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0139 0.0407 0.1913
Plasmodium falciparum plasmepsin VI 0.0139 0.0407 0.2034
Trypanosoma cruzi histone deacetylase 1, putative 0.0281 0.2002 0.9405
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0139 0.0407 0.2034
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0292 0.2129 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0292 0.2129 0.2129
Loa Loa (eye worm) hypothetical protein 0.0139 0.0407 0.046
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0292 0.2129 0.2129
Trypanosoma brucei histone deacetylase 1 0.0281 0.2002 0.9405
Schistosoma mansoni family M1 non-peptidase homologue (M01 family) 0.0189 0.0975 0.1943
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0139 0.0407 0.0407
Trypanosoma cruzi aminopeptidase, putative 0.0292 0.2129 1
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0292 0.2129 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0292 0.2129 0.2129
Echinococcus granulosus histone deacetylase 3 0.0281 0.2002 0.2002
Entamoeba histolytica aminopeptidase, putative 0.0292 0.2129 1
Trypanosoma cruzi histone deacetylase 1, putative 0.0281 0.2002 0.9405
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0281 0.2002 0.9405
Schistosoma mansoni histone deacetylase 0.0281 0.2002 0.3992
Plasmodium falciparum histone deacetylase 1 0.0281 0.2002 1
Toxoplasma gondii aspartyl protease ASP1 0.0139 0.0407 0.2034
Loa Loa (eye worm) hypothetical protein 0.07 0.6717 0.7593
Echinococcus multilocularis aminopeptidase N 0.0992 1 1
Echinococcus multilocularis histone deacetylase 3 0.0281 0.2002 0.2002
Leishmania major histone deacetylase, putative 0.0281 0.2002 0.9405
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0292 0.2129 0.2129
Brugia malayi Peptidase family M1 containing protein 0.0292 0.2129 0.2129
Loa Loa (eye worm) histone deacetylase 1 0.0281 0.2002 0.2264
Plasmodium falciparum plasmepsin I 0.0139 0.0407 0.2034
Brugia malayi hypothetical protein 0.0292 0.2129 0.2129
Echinococcus granulosus histone deacetylase 1 0.0281 0.2002 0.2002
Schistosoma mansoni histone deacetylase 0.0281 0.2002 0.3992
Plasmodium vivax aspartyl proteinase, putative 0.0139 0.0407 0.2034
Toxoplasma gondii histone deacetylase HDAC2 0.0281 0.2002 1
Brugia malayi Histone deacetylase 1 0.0281 0.2002 0.2002
Echinococcus multilocularis histone deacetylase 1 0.0281 0.2002 0.2002
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0292 0.2129 0.2129
Onchocerca volvulus 0.0292 0.2129 0.2129
Trypanosoma brucei Aminopeptidase M1, putative 0.0292 0.2129 1
Plasmodium vivax histone deacetylase 1, putative 0.0281 0.2002 1
Trichomonas vaginalis histone deacetylase, putative 0.0281 0.2002 0.9405
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0292 0.2129 1
Loa Loa (eye worm) aminopeptidase N 0.0292 0.2129 0.2407
Plasmodium falciparum plasmepsin IV 0.0139 0.0407 0.2034
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0292 0.2129 0.2129
Trichomonas vaginalis histone deacetylase, putative 0.0281 0.2002 0.9405
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0189 0.0975 0.4578
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0292 0.2129 0.2129
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0139 0.0407 0.046
Loa Loa (eye worm) hypothetical protein 0.0281 0.2002 0.2264
Trypanosoma cruzi Aminopeptidase M1, putative 0.0292 0.2129 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0139 0.0407 0.0812
Loa Loa (eye worm) hypothetical protein 0.0189 0.0975 0.1102
Brugia malayi histone deacetylase 1 (HD1) 0.0281 0.2002 0.2002
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0281 0.2002 0.9405
Trypanosoma brucei Aminopeptidase M1, putative 0.0292 0.2129 1
Schistosoma mansoni memapsin-2 (A01 family) 0.0549 0.5016 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0292 0.2129 0.2129
Trichomonas vaginalis histone deacetylase, putative 0.0281 0.2002 0.9405
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0281 0.2002 0.9405
Loa Loa (eye worm) histone deacetylase 3 0.0281 0.2002 0.2264
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0292 0.2129 0.4245
Schistosoma mansoni cathepsin D (A01 family) 0.0369 0.2992 0.5965
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0292 0.2129 0.2129
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0292 0.2129 0.4245
Toxoplasma gondii histone deacetylase HDAC3 0.0281 0.2002 1
Loa Loa (eye worm) hypothetical protein 0.0889 0.8846 1
Schistosoma mansoni cathepsin D (A01 family) 0.0369 0.2992 0.5965
Brugia malayi histone deacetylase 3 (HD3) 0.0281 0.2002 0.2002
Onchocerca volvulus 0.0992 1 1
Loa Loa (eye worm) hypothetical protein 0.0189 0.0975 0.1102
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0292 0.2129 0.2129
Plasmodium vivax plasmepsin IV, putative 0.0139 0.0407 0.2034
Leishmania major histone deacetylase, putative 0.0281 0.2002 0.9405
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0189 0.0975 0.0975
Plasmodium falciparum plasmepsin II 0.0139 0.0407 0.2034
Trichomonas vaginalis histone deacetylase, putative 0.0281 0.2002 0.9405
Echinococcus granulosus aminopeptidase N 0.0992 1 1
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0292 0.2129 1
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0292 0.2129 1
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0139 0.0407 0.0407
Loa Loa (eye worm) peptidase family M1 containing protein 0.0803 0.7871 0.8898
Mycobacterium ulcerans aminopeptidase N PepN 0.0292 0.2129 1
Trichomonas vaginalis histone deacetylase, putative 0.0281 0.2002 0.9405
Giardia lamblia Histone deacetylase 0.0281 0.2002 0.5
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0292 0.2129 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 30 nM Inhibition of BACE1 ChEMBL. 21112780
IC50 (binding) = 38 nM Inhibition of human plasma renin ChEMBL. 21112780
Ki (binding) = 3.3 nM Inhibition of cathepsin D ChEMBL. 21112780
Ki (binding) = 21 nM Inhibition of renin ChEMBL. 21112780

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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