Detailed information for compound 183493

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 752.943 | Formula: C39H60N8O7
  • H donors: 7 H acceptors: 8 LogP: 4.85 Rotable bonds: 25
    Rule of 5 violations (Lipinski): 3
  • SMILES: CC[C@@H]([C@@H](C(=O)NCc1cnc(nc1N)C)NC(=O)C[C@@H]([C@H](NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)CC1CCCCC1)O)C
  • InChi: 1S/C39H60N8O7/c1-7-24(2)34(37(52)42-22-28-21-41-25(3)44-35(28)40)47-32(49)20-31(48)29(18-26-14-10-8-11-15-26)45-33(50)23-43-36(51)30(19-27-16-12-9-13-17-27)46-38(53)54-39(4,5)6/h9,12-13,16-17,21,24,26,29-31,34,48H,7-8,10-11,14-15,18-20,22-23H2,1-6H3,(H,42,52)(H,43,51)(H,45,50)(H,46,53)(H,47,49)(H2,40,41,44)/t24-,29+,30+,31-,34-/m0/s1
  • InChiKey: MFAFAEJTFBGXMU-SJWYQIPUSA-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
Bos taurus Cathepsin D Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) aspartic protease BmAsp-2 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 berghei plasmepsin IV 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 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 berghei 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
Plasmodium falciparum 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
Plasmodium vivax aspartyl proteinase, 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
Schistosoma japonicum ko:K01379 cathepsin D [EC3.4.23.5], 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
Candida albicans vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C) 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
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
Echinococcus granulosus 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
Schistosoma mansoni cathepsin D (A01 family) 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 Renin, related 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
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 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 knowlesi plasmepsin IV, 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
Plasmodium yoelii hypothetical protein 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
Toxoplasma gondii aspartyl protease ASP1 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium berghei plasmepsin X Cathepsin D   390 aa 354 aa 27.7 %
Plasmodium yoelii Eukaryotic aspartyl protease, putative Cathepsin D   390 aa 354 aa 27.4 %
Plasmodium knowlesi aspartyl protease, putative Cathepsin D   390 aa 378 aa 26.7 %
Neospora caninum hypothetical protein Cathepsin D   390 aa 345 aa 32.5 %
Candida albicans secretory aspartyl proteinase SAP7p Cathepsin D   390 aa 385 aa 24.4 %
Schistosoma mansoni memapsin-2 (A01 family) Cathepsin D   390 aa 438 aa 20.3 %
Plasmodium falciparum plasmepsin III Cathepsin D   390 aa 344 aa 27.0 %
Candida albicans secretory aspartyl proteinase SAP10p, related to SAP9p Cathepsin D   390 aa 350 aa 23.7 %
Plasmodium yoelii pepsinogen A-related Cathepsin D   390 aa 387 aa 25.8 %
Candida albicans secretory aspartyl proteinase SAP1p Cathepsin D   390 aa 386 aa 29.0 %
Candida albicans secretory aspartyl proteinase SAP8p Cathepsin D   390 aa 365 aa 25.8 %
Plasmodium falciparum plasmepsin VII Cathepsin D   390 aa 379 aa 24.0 %
Candida albicans secretory aspartyl proteinase SAP2p Cathepsin D   390 aa 378 aa 27.5 %
Schistosoma japonicum Lysosomal aspartic protease precursor, putative Cathepsin D   390 aa 335 aa 32.5 %
Brugia malayi aspartic protease BmAsp-1, identical Cathepsin D   390 aa 406 aa 29.6 %
Babesia bovis aspartyl protease, putative Cathepsin D   390 aa 336 aa 25.3 %
Candida albicans secretory aspartyl proteinase SAP3p Cathepsin D   390 aa 370 aa 25.9 %
Candida albicans secretory aspartyl proteinase SAP4p Cathepsin D   390 aa 370 aa 27.0 %
Toxoplasma gondii aspartyl protease Cathepsin D   390 aa 377 aa 30.2 %
Candida albicans secretory aspartyl proteinase SAP5p Cathepsin D   390 aa 370 aa 24.9 %
Plasmodium knowlesi plasmepsin V, putative Cathepsin D   390 aa 436 aa 21.8 %
Toxoplasma gondii eukaryotic aspartyl protease superfamily protein Cathepsin D   390 aa 383 aa 25.1 %
Candida albicans secretory aspartyl proteinase SAP9p, related to SAP10 Cathepsin D   390 aa 315 aa 25.1 %
Candida albicans secretory aspartyl proteinase SAP5p Cathepsin D   390 aa 370 aa 24.9 %
Candida albicans secretory aspartyl proteinase SAP9p, related to SAP10 Cathepsin D   390 aa 315 aa 25.1 %
Onchocerca volvulus Cathepsin D   390 aa 392 aa 30.1 %
Dictyostelium discoideum hypothetical protein Cathepsin D   390 aa 374 aa 24.9 %
Candida albicans secretory aspartyl proteinase SAP6p Cathepsin D   390 aa 383 aa 25.8 %
Babesia bovis aspartyl protease, putative Cathepsin D   390 aa 339 aa 31.3 %
Plasmodium knowlesi eukaryotic aspartyl protease, putative Cathepsin D   390 aa 350 aa 29.1 %
Candida albicans secretory aspartyl proteinase SAP2p Cathepsin D   390 aa 378 aa 27.5 %
Cryptosporidium parvum secreted pepsinogen like aspartyl protease having a signal peptide Cathepsin D   390 aa 387 aa 24.0 %
Onchocerca volvulus Cathepsin D   390 aa 329 aa 22.5 %
Onchocerca volvulus Putative 6-pyruvoyl tetrahydrobiopterin synthase Cathepsin D   390 aa 395 aa 30.9 %
Loa Loa (eye worm) aspartic protease BmAsp-1 Cathepsin D   390 aa 417 aa 26.9 %
Candida albicans secretory aspartyl proteinase SAP10p, related to SAP9p Cathepsin D   390 aa 350 aa 23.7 %
Plasmodium berghei plasmepsin VII Cathepsin D   390 aa 377 aa 26.0 %
Neospora caninum Cathepsin D enzyme (EC 3.4.23.5), related Cathepsin D   390 aa 376 aa 27.7 %
Onchocerca volvulus Sphingomyelin phosphodiesterase 1 homolog Cathepsin D   390 aa 394 aa 48.5 %
Candida albicans secretory aspartyl proteinase SAP4p Cathepsin D   390 aa 370 aa 27.0 %
Plasmodium vivax aspartyl protease, putative Cathepsin D   390 aa 376 aa 26.9 %
Candida albicans secretory aspartyl proteinase SAP8p Cathepsin D   390 aa 365 aa 25.8 %
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) Cathepsin D   390 aa 388 aa 33.5 %
Candida albicans secretory aspartyl proteinase SAP3p Cathepsin D   390 aa 370 aa 25.9 %
Drosophila melanogaster CG31926 gene product from transcript CG31926-RB Cathepsin D   390 aa 346 aa 37.9 %
Plasmodium falciparum plasmepsin X Cathepsin D   390 aa 351 aa 28.8 %
Candida albicans secretory aspartyl proteinase SAP7p Cathepsin D   390 aa 385 aa 24.4 %
Toxoplasma gondii aspartyl protease ASP3 Cathepsin D   390 aa 345 aa 32.2 %
Candida albicans secretory aspartyl proteinase SAP1p Cathepsin D   390 aa 386 aa 29.0 %
Plasmodium falciparum plasmepsin X renin 406 aa 352 aa 26.4 %
Plasmodium falciparum plasmepsin IX Cathepsin D   390 aa 410 aa 26.3 %
Candida albicans secretory aspartyl proteinase SAP6p Cathepsin D   390 aa 385 aa 26.0 %
Plasmodium berghei plasmepsin IX, putative Cathepsin D   390 aa 403 aa 25.8 %
Plasmodium vivax aspartyl protease, putative Cathepsin D   390 aa 350 aa 28.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni cathepsin D (A01 family) 0.0348 0.3698 0.3698
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0118 0.0348 0.0348
Trypanosoma brucei lipase domain protein, putative 0.0767 0.9812 1
Schistosoma mansoni fatty-acid amide hydrolase 0.078 1 1
Plasmodium vivax aspartyl proteinase, putative 0.0118 0.0348 1
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0094 0 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0118 0.0348 0.0348
Mycobacterium tuberculosis Carboxylesterase LipT 0.0172 0.114 1
Plasmodium falciparum plasmepsin I 0.0118 0.0348 1
Toxoplasma gondii aspartyl protease ASP1 0.0118 0.0348 0.5
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0094 0 0.5
Echinococcus granulosus sn1 specific diacylglycerol lipase beta 0.0767 0.9812 0.9812
Leishmania major hypothetical protein, conserved 0.0767 0.9812 1
Loa Loa (eye worm) hypothetical protein 0.0118 0.0348 0.0348
Schistosoma mansoni amidase 0.078 1 1
Onchocerca volvulus 0.0767 0.9812 0.5
Plasmodium falciparum plasmepsin II 0.0118 0.0348 1
Trypanosoma cruzi hypothetical protein, conserved 0.0767 0.9812 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.078 1 1
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0118 0.0348 0.0348
Schistosoma mansoni cathepsin D (A01 family) 0.0348 0.3698 0.3698
Trypanosoma cruzi hypothetical protein, conserved 0.0767 0.9812 1
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0118 0.0348 0.0348
Brugia malayi Lipase family protein 0.0767 0.9812 0.9812
Echinococcus granulosus fatty acid amide hydrolase 1 0.078 1 1
Plasmodium falciparum plasmepsin IV 0.0118 0.0348 1
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0094 0 0.5
Plasmodium vivax plasmepsin IV, putative 0.0118 0.0348 1
Loa Loa (eye worm) hypothetical protein 0.078 1 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.078 1 1
Mycobacterium leprae PROBABLE AMIDASE AMIC (AMINOHYDROLASE) 0.0094 0 0.5
Echinococcus multilocularis sn1 specific diacylglycerol lipase beta 0.0767 0.9812 0.9812
Echinococcus multilocularis fatty acid amide hydrolase 1 0.078 1 1
Loa Loa (eye worm) lipase 0.0767 0.9812 0.9812
Mycobacterium leprae PROBABLE GLUTAMYL-TRNA(GLN) AMIDOTRANSFERASE (SUBUNIT A) GATA (Glu-ADT SUBUNIT A) 0.0094 0 0.5
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0118 0.0348 0.5
Trichomonas vaginalis lipase containing protein, putative 0.0767 0.9812 1
Trypanosoma brucei lipase domain protein, putative 0.0767 0.9812 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0172 0.114 1
Plasmodium falciparum plasmepsin VI 0.0118 0.0348 1
Trichomonas vaginalis lipase containing protein, putative 0.0767 0.9812 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.5 nM In vitro for inhibitory activity against human renin ChEMBL. 1956045
IC50 (binding) = 2.5 nM In vitro for inhibitory activity against human renin ChEMBL. 1956045
IC50 (binding) = 13000 nM In vitro inhibitory activity against bovine Cathepsin D ChEMBL. 1956045
IC50 (binding) = 13000 nM In vitro inhibitory activity against bovine Cathepsin D ChEMBL. 1956045
IC50 (binding) = 38500 nM In vitro inhibitory activity against porcine Pepsin. ChEMBL. 1956045
IC50 (binding) = 38500 nM In vitro inhibitory activity against porcine Pepsin. ChEMBL. 1956045

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.