Detailed information for compound 1846179

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 571.771 | Formula: C31H45N3O5S
  • H donors: 4 H acceptors: 4 LogP: 5.29 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(C[C@H]([C@@H](CSCc1ccccc1)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)C)C
  • InChi: 1S/C31H45N3O5S/c1-21(2)17-25(27(35)20-40-19-24-15-11-8-12-16-24)33-28(36)22(3)32-29(37)26(18-23-13-9-7-10-14-23)34-30(38)39-31(4,5)6/h7-16,21-22,25-27,35H,17-20H2,1-6H3,(H,32,37)(H,33,36)(H,34,38)/t22-,25+,26-,27+/m0/s1
  • InChiKey: CYJSCUAPHHHIDK-VCWDAVCJSA-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
Cryptosporidium hominis aspartyl protease precursor Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin IV 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
Schistosoma japonicum ko:K01379 cathepsin D [EC3.4.23.5], putative 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
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 vivax plasmepsin IV, 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
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 falciparum plasmepsin II Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium berghei plasmepsin IV 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 berghei plasmepsin VI 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 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
Theileria parva pepsinogen, 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
Toxoplasma gondii aspartyl protease ASP1 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
Plasmodium yoelii hypothetical 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
Echinococcus multilocularis 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
Schistosoma mansoni cathepsin D (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
Loa Loa (eye worm) hypothetical protein 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 subfamily A1A unassigned peptidase (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
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
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylenolpyruvoylglucosamine reductase 0.1243 0.3436 1
Chlamydia trachomatis UDP-N-acetylenolpyruvoylglucosamine reductase 0.1243 0.3436 1
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.1095 0.2839 0.8262
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.208 0.6803 0.5
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.1095 0.2839 0.5074
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.1095 0.2839 0.2839
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.2774 0.9595 0.5
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.1095 0.2839 0.8262
Leishmania major acetyl-CoA carboxylase, putative 0.2874 1 1
Trypanosoma brucei acetyl-CoA carboxylase 0.2874 1 1
Chlamydia trachomatis biotin carboxylase 0.0994 0.2433 0.7083
Mycobacterium tuberculosis Probable UDP-N-acetylenolpyruvoylglucosamine reductase MurB (UDP-N-acetylmuramate dehydrogenase) 0.1243 0.3436 1
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.2874 1 1
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.049 0.0405 0.5
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.1095 0.2839 0.8262
Schistosoma mansoni acetyl-CoA carboxylase 0.2874 1 1
Schistosoma mansoni pyruvate carboxylase 0.1095 0.2839 0.2839
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.1095 0.2839 0.2839
Mycobacterium ulcerans UDP-N-acetylenolpyruvoylglucosamine reductase 0.1243 0.3436 1
Mycobacterium leprae PROBABLE UDP-N-ACETYLENOLPYRUVOYLGLUCOSAMINE REDUCTASE MURB (UDP-N-ACETYLMURAMATE DEHYDROGENASE) 0.1243 0.3436 1
Mycobacterium ulcerans pyruvate carboxylase 0.1095 0.2839 0.8262
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.2874 1 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.1095 0.2839 0.5074
Treponema pallidum UDP-N-acetylenolpyruvoylglucosamine reductase 0.1243 0.3436 0.5
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1095 0.2839 0.2839
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1095 0.2839 0.2839
Brugia malayi Carboxyl transferase domain containing protein 0.2774 0.9595 0.5
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.208 0.6803 0.5
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1095 0.2839 0.2839
Trypanosoma cruzi acetyl-CoA carboxylase 0.178 0.5594 1
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.1095 0.2839 0.2839
Entamoeba histolytica acetyl-coA carboxylase, putative 0.049 0.0405 0.5
Toxoplasma gondii pyruvate carboxylase 0.1095 0.2839 0.2839
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.1095 0.2839 0.8262
Trypanosoma brucei unspecified product 0.072 0.1329 0.1329
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1095 0.2839 0.2839
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.1095 0.2839 0.8262
Leishmania major carboxylase, putative 0.1095 0.2839 0.2839
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.2874 1 1
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.1095 0.2839 0.8262
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.1095 0.2839 0.8262

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 10 uM Inhibition of human renal renin at the pH optimum 6.0. ChEMBL. 3305946
Inhibition (binding) = 57 % Inhibition of human renal renin at the concentration of 10e-5 M. ChEMBL. 3305946
Inhibition (binding) = 96 % Inhibition of porcine pepsin ChEMBL. 3305946

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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