Detailed information for compound 1174426

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 612.823 | Formula: C33H48N4O5S
  • H donors: 4 H acceptors: 5 LogP: 4.69 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: O[C@@H]([C@@H](NC(=O)c1cccc(c1)N(S(=O)(=O)C)C1CCCCC1)Cc1ccccc1)CN[C@H](C(=O)NC1CCCCC1)C
  • InChi: 1S/C33H48N4O5S/c1-24(32(39)35-27-16-8-4-9-17-27)34-23-31(38)30(21-25-13-6-3-7-14-25)36-33(40)26-15-12-20-29(22-26)37(43(2,41)42)28-18-10-5-11-19-28/h3,6-7,12-15,20,22,24,27-28,30-31,34,38H,4-5,8-11,16-19,21,23H2,1-2H3,(H,35,39)(H,36,40)/t24-,30-,31+/m0/s1
  • InChiKey: QICXKWLEAQCSEK-RJSONGRPSA-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 beta-site APP-cleaving enzyme 1 Starlite/ChEMBL References
Homo sapiens beta-site APP-cleaving enzyme 2 Starlite/ChEMBL References
Homo sapiens cathepsin D Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Plasmodium vivax aspartyl proteinase, 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
Schistosoma mansoni cathepsin D (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
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 berghei plasmepsin IV 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
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 knowlesi plasmepsin IV, 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
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 berghei plasmepsin VI 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
Neospora caninum Pepsinogen A1, related 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
Cryptosporidium hominis aspartyl protease precursor Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin I 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 subfamily A1A unassigned peptidase (A01 family) 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 japonicum Cathepsin D precursor, 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
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
Plasmodium yoelii hypothetical protein 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 falciparum plasmepsin IV 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 mansoni memapsin-2 (A01 family) Get druggable targets OG5_135830 All targets in OG5_135830
Loa Loa (eye worm) hypothetical protein 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 cathepsin D 412 aa 339 aa 28.9 %
Plasmodium falciparum plasmepsin VII beta-site APP-cleaving enzyme 1 401 aa 352 aa 21.3 %
Plasmodium falciparum plasmepsin V beta-site APP-cleaving enzyme 2 518 aa 439 aa 21.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni cathepsin D (A01 family) 0.0216 0.3002 0.3489
Schistosoma mansoni memapsin-2 (A01 family) 0.0556 0.8578 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.0378 0.0691
Brugia malayi hypothetical protein 0.0056 0.0378 0.0691
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.034 0.0619
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0056 0.0378 0.0426
Brugia malayi aspartic protease BmAsp-2, identical 0.0056 0.0378 0.0691
Plasmodium vivax plasmepsin IV, putative 0.0101 0.1117 0.1503
Loa Loa (eye worm) hypothetical protein 0.0053 0.034 0.0619
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0206 0.0366
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0062 0.0094
Plasmodium vivax aspartyl proteinase, putative 0.0101 0.1117 0.1503
Brugia malayi aspartic protease BmAsp-1, identical 0.0056 0.0378 0.0691
Echinococcus granulosus geminin 0.0338 0.5006 0.9458
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0101 0.1117 0.2091
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0355 0.5292 0.6164
Trypanosoma cruzi Enriched in surface-labeled proteome protein 12 0.0642 1 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0101 0.1117 0.1289
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0206 0.0225
Loa Loa (eye worm) hypothetical protein 0.0101 0.1117 0.2091
Onchocerca volvulus 0.0056 0.0378 0.5
Plasmodium falciparum plasmepsin IV 0.0101 0.1117 0.1503
Trichomonas vaginalis rotamase, putative 0.0034 0.0013 0.0024
Trypanosoma cruzi Enriched in surface-labeled proteome protein 12 0.0642 1 1
Plasmodium falciparum plasmepsin VI 0.0101 0.1117 0.1503
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0056 0.0378 0.0426
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0355 0.5292 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0056 0.0378 0.0426
Schistosoma mansoni cathepsin D (A01 family) 0.0216 0.3002 0.3489
Plasmodium falciparum plasmepsin I 0.0101 0.1117 0.1503
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0206 0.0366
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0355 0.5292 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0056 0.0378 0.0426
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0056 0.0378 0.0691
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0056 0.0378 0.0426
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0355 0.5292 1
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0355 0.5292 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0206 0.0366
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0101 0.1117 0.2091
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0355 0.5292 0.5292
Toxoplasma gondii eukaryotic aspartyl protease superfamily protein 0.0056 0.0378 0.0714
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0355 0.5292 1
Schistosoma mansoni hypothetical protein 0.0338 0.5006 0.5829
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.0355 0.5292 1
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0355 0.5292 1
Trypanosoma brucei hypothetical protein, conserved 0.0642 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0206 0.0366
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0355 0.5292 1
Trypanosoma cruzi Enriched in surface-labeled proteome protein 12 0.0642 1 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0056 0.0378 0.0426
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0056 0.0378 0.0426
Brugia malayi Eukaryotic aspartyl protease family protein 0.0056 0.0378 0.0691
Trypanosoma brucei Enriched in surface-labeled proteome protein 12 0.0642 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0206 0.0225
Trichomonas vaginalis conserved hypothetical protein 0.0034 0.0013 0.0024
Loa Loa (eye worm) hypothetical protein 0.0056 0.0378 0.0691
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0101 0.1117 0.211
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.0355 0.5292 1
Schistosoma mansoni hypothetical protein 0.0037 0.0062 0.0058
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0355 0.5292 1
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0355 0.5292 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.034 0.0619
Toxoplasma gondii aspartyl protease ASP3 0.0056 0.0378 0.0714
Plasmodium falciparum plasmepsin II 0.0101 0.1117 0.1503
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0056 0.0378 0.0426
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.034 0.0619
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0206 0.0366
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0355 0.5292 0.5292
Trypanosoma cruzi Enriched in surface-labeled proteome protein 12 0.0642 1 1
Toxoplasma gondii aspartyl protease 0.0056 0.0378 0.0714
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0101 0.1117 0.2091
Trypanosoma cruzi Enriched in surface-labeled proteome protein 12 0.0642 1 1
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0355 0.5292 1
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0101 0.1117 0.211
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0355 0.5292 1
Toxoplasma gondii aspartyl protease ASP1 0.0101 0.1117 0.211
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0355 0.5292 0.5292
Schistosoma mansoni hypothetical protein 0.0338 0.5006 0.5829
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0206 0.0366
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0206 0.0225
Brugia malayi hypothetical protein 0.0056 0.0378 0.0691
Loa Loa (eye worm) hypothetical protein 0.0037 0.0062 0.0094
Brugia malayi Pepsin A precursor 0.0056 0.0378 0.0691
Loa Loa (eye worm) aspartyl protease 6 0.0056 0.0378 0.0691
Onchocerca volvulus 0.0056 0.0378 0.5
Echinococcus multilocularis geminin 0.0338 0.5006 0.9458

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.3 uM Inhibition of BACE1 ChEMBL. 20579874
IC50 (binding) = 2.4 uM Inhibition of Cathepsin D ChEMBL. 20579874
IC50 (binding) = 7.1 uM Inhibition of BACE2 ChEMBL. 20579874

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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