Detailed information for compound 139011

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 788.977 | Formula: C45H56N8O5
  • H donors: 7 H acceptors: 5 LogP: 4.82 Rotable bonds: 20
    Rule of 5 violations (Lipinski): 3
  • SMILES: NCCCC[C@H](N1C(=O)CC[C@H](C(=O)N[C@@H](C1=O)Cc1ccccc1)NCc1c[nH]c2c1cccc2)C(=O)N[C@H](C(=O)NCCC(C)C)Cc1c[nH]c2c1cccc2
  • InChi: 1S/C45H56N8O5/c1-29(2)21-23-47-42(55)38(25-31-26-48-35-16-8-6-14-33(31)35)51-44(57)40(18-10-11-22-46)53-41(54)20-19-37(50-28-32-27-49-36-17-9-7-15-34(32)36)43(56)52-39(45(53)58)24-30-12-4-3-5-13-30/h3-9,12-17,26-27,29,37-40,48-50H,10-11,18-25,28,46H2,1-2H3,(H,47,55)(H,51,57)(H,52,56)/t37-,38+,39-,40+/m1/s1
  • InChiKey: HEXMOKQFTWXZEC-GBFSBFEXSA-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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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 yoelii plasmepsin 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 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
Schistosoma japonicum ko:K01379 cathepsin D [EC3.4.23.5], 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
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 aspartyl protease, putative 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 yoelii 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 berghei plasmepsin IV 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 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
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
Toxoplasma gondii aspartyl protease ASP1 Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum 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 falciparum plasmepsin II 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
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
Cryptosporidium hominis aspartyl protease precursor 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) aspartic protease BmAsp-2 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 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
Plasmodium falciparum plasmepsin X renin 406 aa 352 aa 26.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum plasmepsin IV 0.0059 0.0314 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0059 0.0314 0.0325
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0038 0 0.0001
Loa Loa (eye worm) hypothetical protein 0.0139 0.1518 0.3685
Schistosoma mansoni microtubule-associated protein tau 0.0681 0.968 1
Schistosoma mansoni cathepsin D (A01 family) 0.0174 0.2046 0.2114
Echinococcus multilocularis microtubule associated protein 2 0.0681 0.968 0.968
Mycobacterium ulcerans lipase LipD 0.0038 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0312 0.412 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0306 0.4041 0.4041
Echinococcus multilocularis tumor protein p63 0.0702 1 1
Mycobacterium ulcerans esterase/lipase LipP 0.0038 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0306 0.4041 0.4174
Mycobacterium ulcerans hypothetical protein 0.0038 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0 0.5
Toxoplasma gondii aspartyl protease ASP1 0.0059 0.0314 1
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0143 0.1586 0.1586
Loa Loa (eye worm) transcription factor SMAD2 0.0241 0.3054 0.7413
Leishmania major hypothetical protein, conserved 0.0038 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0306 0.4041 0.4174
Plasmodium falciparum plasmepsin I 0.0059 0.0314 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0241 0.3054 0.7413
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0274 0.3548 0.3548
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0 0.5
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0059 0.0314 1
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0059 0.0314 0.0314
Entamoeba histolytica hypothetical protein 0.0038 0 0.5
Entamoeba histolytica hypothetical protein 0.0038 0 0.5
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0274 0.3548 0.3548
Mycobacterium leprae Probable lipase LipE 0.0038 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0127 0.1343 0.3259
Schistosoma mansoni hypothetical protein 0.0274 0.3548 0.3665
Entamoeba histolytica hypothetical protein 0.0038 0 0.5
Brugia malayi MH2 domain containing protein 0.0241 0.3054 0.7413
Trypanosoma brucei hypothetical protein, conserved 0.0038 0 0.5
Mycobacterium leprae conserved hypothetical protein 0.0038 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0103 0.0973 0.2362
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0059 0.0314 0.0762
Plasmodium falciparum plasmepsin II 0.0059 0.0314 0.5
Brugia malayi beta-lactamase family protein 0.0038 0 0.0001
Entamoeba histolytica hypothetical protein 0.0038 0 0.5
Plasmodium vivax plasmepsin IV, putative 0.0059 0.0314 1
Schistosoma mansoni cathepsin D (A01 family) 0.0174 0.2046 0.2114
Brugia malayi hypothetical protein 0.0312 0.412 1
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0059 0.0314 1
Brugia malayi beta-lactamase family protein 0.0038 0 0.0001
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0244 0.3098 1
Onchocerca volvulus 0.0103 0.0973 0.2362
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0059 0.0314 0.0314
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0143 0.1586 0.1586
Mycobacterium ulcerans beta-lactamase 0.0038 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0059 0.0314 0.0762
Schistosoma mansoni cellular tumor antigen P53 0.0103 0.0973 0.1006
Echinococcus granulosus microtubule associated protein 2 0.0681 0.968 0.968
Onchocerca volvulus 0.0312 0.412 1
Brugia malayi beta-lactamase 0.0038 0 0.0001
Plasmodium vivax aspartyl proteinase, putative 0.0059 0.0314 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.0143 0.1586 0.385
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0038 0 0.5
Plasmodium falciparum plasmepsin VI 0.0059 0.0314 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.9 uM Inhibitory activity against human renin ChEMBL. 2202828
IC50 (binding) = 1.9 uM Inhibitory activity against human renin ChEMBL. 2202828

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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