Detailed information for compound 1777528

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 653.114 | Formula: C31H39ClF2N4O7
  • H donors: 5 H acceptors: 7 LogP: -1.4 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: N[C@H]([C@H](C[C@H](C(=O)Nc1ccc(c(c1)F)F)C(C)C)O)CN1CC(=O)N(CC1(C)C)c1ccccc1Cl.OC(=O)/C=C/C(=O)O
  • InChi: 1S/C27H35ClF2N4O3.C4H4O4/c1-16(2)18(26(37)32-17-9-10-20(29)21(30)11-17)12-24(35)22(31)13-33-14-25(36)34(15-27(33,3)4)23-8-6-5-7-19(23)28;5-3(6)1-2-4(7)8/h5-11,16,18,22,24,35H,12-15,31H2,1-4H3,(H,32,37);1-2H,(H,5,6)(H,7,8)/b;2-1+/t18-,22-,24-;/m0./s1
  • InChiKey: GJUBORZVRNBSHS-OMPAKKSWSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Macaca fascicularis Renin Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 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 falciparum plasmepsin VI 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
Babesia bovis eukaryotic aspartyl protease family protein 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
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
Schistosoma mansoni subfamily A1A unassigned peptidase (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 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
Theileria parva cathepsin E, putative 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 granulosus cathepsin d lysosomal aspartyl protease 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 falciparum plasmepsin II Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum 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
Schistosoma japonicum Cathepsin D precursor, 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 knowlesi aspartyl protease, 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
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 vivax aspartyl proteinase, putative 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
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
Plasmodium yoelii hypothetical protein 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 falciparum plasmepsin I 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
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 vivax aspartyl protease, putative Renin   406 aa 370 aa 25.1 %
Plasmodium falciparum plasmepsin X renin 406 aa 352 aa 26.4 %
Cryptosporidium parvum AT hook motif protein, putative Renin   406 aa 399 aa 21.3 %
Plasmodium berghei plasmepsin VII Renin   406 aa 367 aa 26.2 %
Neospora caninum hypothetical protein Renin   406 aa 359 aa 31.8 %
Candida albicans secretory aspartyl proteinase SAP10p, related to SAP9p Renin   406 aa 352 aa 20.7 %
Toxoplasma gondii aspartyl protease Renin   406 aa 423 aa 29.1 %
Candida albicans secretory aspartyl proteinase SAP7p Renin   406 aa 373 aa 24.4 %
Neospora caninum Cathepsin D enzyme (EC 3.4.23.5), related Renin   406 aa 415 aa 29.4 %
Plasmodium falciparum plasmepsin X Renin   406 aa 352 aa 26.7 %
Toxoplasma gondii aspartyl protease ASP3 Renin   406 aa 354 aa 32.2 %
Dictyostelium discoideum hypothetical protein Renin   406 aa 396 aa 21.7 %
Loa Loa (eye worm) aspartic protease BmAsp-1 Renin   406 aa 406 aa 27.3 %
Candida albicans secretory aspartyl proteinase SAP5p Renin   406 aa 347 aa 24.5 %
Babesia bovis aspartyl protease, putative Renin   406 aa 327 aa 26.6 %
Plasmodium falciparum plasmepsin VII Renin   406 aa 374 aa 25.7 %
Candida albicans secretory aspartyl proteinase SAP6p Renin   406 aa 355 aa 26.2 %
Plasmodium knowlesi aspartyl protease, putative Renin   406 aa 371 aa 26.1 %
Plasmodium knowlesi eukaryotic aspartyl protease, putative Renin   406 aa 353 aa 27.5 %
Candida albicans secretory aspartyl proteinase SAP7p Renin   406 aa 373 aa 24.4 %
Onchocerca volvulus Sphingomyelin phosphodiesterase 1 homolog Renin   406 aa 398 aa 36.2 %
Plasmodium berghei plasmepsin X Renin   406 aa 355 aa 25.6 %
Plasmodium yoelii Eukaryotic aspartyl protease, putative Renin   406 aa 355 aa 25.9 %
Candida albicans secretory aspartyl proteinase SAP4p Renin   406 aa 344 aa 25.6 %
Candida albicans secretory aspartyl proteinase SAP4p Renin   406 aa 344 aa 25.6 %
Babesia bovis aspartyl protease, putative Renin   406 aa 338 aa 25.4 %
Plasmodium vivax aspartyl protease, putative Renin   406 aa 348 aa 27.0 %
Candida albicans secretory aspartyl proteinase SAP5p Renin   406 aa 347 aa 24.5 %
Onchocerca volvulus Renin   406 aa 391 aa 27.1 %
Cryptosporidium parvum secreted pepsinogen like aspartyl protease having a signal peptide Renin   406 aa 382 aa 22.0 %
Candida albicans secretory aspartyl proteinase SAP10p, related to SAP9p Renin   406 aa 352 aa 20.7 %
Plasmodium falciparum plasmepsin III Renin   406 aa 346 aa 29.8 %
Schistosoma japonicum Lysosomal aspartic protease precursor, putative Renin   406 aa 326 aa 33.1 %
Candida albicans secretory aspartyl proteinase SAP6p Renin   406 aa 355 aa 26.2 %
Drosophila melanogaster CG31926 gene product from transcript CG31926-RB Renin   406 aa 338 aa 32.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2088 1 1
Giardia lamblia Hypothetical protein 0.1233 0.5083 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.2053 0.9797 0.9706
Schistosoma mansoni 6-phosphofructokinase 0.2088 1 1
Giardia lamblia Hypothetical protein 0.1233 0.5083 0.5
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.1233 0.5083 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2088 1 1
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.2053 0.9797 0.9706
Onchocerca volvulus 0.2088 1 0.5
Loa Loa (eye worm) hypothetical protein 0.2088 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.2053 0.9797 0.9706
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.2088 1 0.5
Loa Loa (eye worm) hypothetical protein 0.2053 0.9797 0.9604
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2088 1 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2053 0.9797 0.9706
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2088 1 1
Mycobacterium ulcerans hypothetical protein 0.1233 0.5083 0.5
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.1233 0.5083 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.9 nM Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay ChEMBL. 23598247
IC50 (binding) = 21 nM Inhibition of renin in cynomolgus monkey plasma after 1 hr by RIA ChEMBL. 23598247
Ratio IC50 (binding) = 4.5 Ratio of fumaric acid IC50 to compound IC50 for renin in cynomolgus monkey plasma ChEMBL. 23598247

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.