Detailed information for compound 1850299

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 767.953 | Formula: C37H65N7O10
  • H donors: 8 H acceptors: 9 LogP: 2.6 Rotable bonds: 30
    Rule of 5 violations (Lipinski): 3
  • SMILES: CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]([C@H](CC(=O)N[C@H](C(=O)N[C@H]([C@H](CC(=O)OC)O)CC(C)C)C)O)CC(C)C)Cc1c[nH]cn1)NC(=O)OC(C)(C)C)C
  • InChi: 1S/C37H65N7O10/c1-12-22(6)32(44-36(52)54-37(8,9)10)35(51)43-27(15-24-18-38-19-39-24)34(50)42-25(13-20(2)3)28(45)16-30(47)40-23(7)33(49)41-26(14-21(4)5)29(46)17-31(48)53-11/h18-23,25-29,32,45-46H,12-17H2,1-11H3,(H,38,39)(H,40,47)(H,41,49)(H,42,50)(H,43,51)(H,44,52)/t22-,23-,25-,26-,27-,28-,29-,32-/m0/s1
  • InChiKey: VAFZPVTYYFBEQS-AXBVTYBQSA-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
Rattus norvegicus Renin Starlite/ChEMBL References
Homo sapiens renin Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Toxoplasma gondii aspartyl protease ASP1 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 yoelii plasmepsin 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
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
Cryptosporidium hominis aspartyl protease precursor 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
Toxoplasma gondii aspartyl proteinase (eimepsin), 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 vivax aspartyl proteinase, 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) aspartic protease BmAsp-2 Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium yoelii hypothetical protein 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 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
Schistosoma mansoni cathepsin D (A01 family) 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 yoelii hypothetical protein Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin I Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin VI 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
Theileria parva pepsinogen, putative 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 knowlesi aspartyl protease, putative 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
Candida albicans vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C) 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 berghei 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 falciparum plasmepsin IV 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium knowlesi eukaryotic aspartyl protease, putative Renin   402 aa 328 aa 28.7 %
Plasmodium vivax aspartyl protease, putative Renin   402 aa 385 aa 27.8 %
Plasmodium falciparum plasmepsin VII Renin   402 aa 367 aa 24.3 %
Neospora caninum hypothetical protein Renin   402 aa 324 aa 29.6 %
Plasmodium knowlesi aspartyl protease, putative Renin   402 aa 369 aa 27.1 %
Babesia bovis aspartyl protease, putative Renin   402 aa 350 aa 28.3 %
Toxoplasma gondii aspartyl protease ASP3 Renin   402 aa 324 aa 29.9 %
Candida albicans secretory aspartyl proteinase SAP4p Renin   402 aa 341 aa 24.3 %
Candida albicans secretory aspartyl proteinase SAP8p Renin   402 aa 333 aa 23.7 %
Candida albicans secretory aspartyl proteinase SAP10p, related to SAP9p Renin   402 aa 344 aa 21.8 %
Plasmodium berghei plasmepsin X Renin   402 aa 329 aa 29.8 %
Onchocerca volvulus Sphingomyelin phosphodiesterase 1 homolog Renin   402 aa 414 aa 40.3 %
Plasmodium yoelii Eukaryotic aspartyl protease, putative Renin   402 aa 329 aa 29.5 %
Schistosoma mansoni memapsin-2 (A01 family) Renin   402 aa 440 aa 21.1 %
Candida albicans secretory aspartyl proteinase SAP6p Renin   402 aa 341 aa 24.9 %
Plasmodium falciparum plasmepsin X renin 406 aa 352 aa 26.4 %
Candida albicans secretory aspartyl proteinase SAP5p Renin   402 aa 354 aa 24.6 %
Candida albicans secretory aspartyl proteinase SAP5p Renin   402 aa 354 aa 24.6 %
Neospora caninum Cathepsin D enzyme (EC 3.4.23.5), related Renin   402 aa 358 aa 30.4 %
Loa Loa (eye worm) aspartic protease BmAsp-1 Renin   402 aa 408 aa 26.5 %
Drosophila melanogaster CG31926 gene product from transcript CG31926-RB Renin   402 aa 415 aa 33.5 %
Babesia bovis aspartyl protease, putative Renin   402 aa 333 aa 25.8 %
Onchocerca volvulus Renin   402 aa 340 aa 30.6 %
Plasmodium falciparum plasmepsin X Renin   402 aa 332 aa 29.8 %
Plasmodium falciparum plasmepsin IX Renin   402 aa 438 aa 25.3 %
Plasmodium falciparum plasmepsin III Renin   402 aa 345 aa 29.9 %
Candida albicans secretory aspartyl proteinase SAP10p, related to SAP9p Renin   402 aa 344 aa 21.8 %
Candida albicans secretory aspartyl proteinase SAP8p Renin   402 aa 333 aa 23.7 %
Plasmodium berghei plasmepsin VII Renin   402 aa 360 aa 27.2 %
Candida albicans secretory aspartyl proteinase SAP6p Renin   402 aa 341 aa 24.6 %
Toxoplasma gondii aspartyl protease Renin   402 aa 417 aa 28.5 %
Plasmodium vivax aspartyl protease, putative Renin   402 aa 455 aa 25.1 %
Candida albicans secretory aspartyl proteinase SAP4p Renin   402 aa 341 aa 24.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0269 0.2032 0.4084
Plasmodium falciparum plasmepsin V 0.0072 0.0384 0.1889
Loa Loa (eye worm) TKL/LRRK protein kinase 0.0617 0.4941 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0072 0.0384 0.0384
Brugia malayi Protein kinase domain containing protein 0.0617 0.4941 1
Brugia malayi Eukaryotic aspartyl protease family protein 0.0072 0.0384 0.0777
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0269 0.2032 1
Plasmodium falciparum plasmepsin VII 0.0072 0.0384 0.1889
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0072 0.0384 0.0384
Brugia malayi Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog 0.0176 0.1254 0.2538
Plasmodium vivax aspartyl proteinase, putative 0.0072 0.0384 0.1889
Schistosoma mansoni cathepsin D (A01 family) 0.0865 0.7011 0.7011
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0072 0.0384 0.0384
Schistosoma mansoni memapsin-2 (A01 family) 0.0072 0.0384 0.0384
Plasmodium falciparum plasmepsin I 0.0269 0.2032 1
Trypanosoma cruzi hypothetical protein, conserved 0.0026 0 0.5
Entamoeba histolytica hypothetical protein 0.0026 0 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0072 0.0384 0.0384
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0072 0.0384 0.0777
Plasmodium falciparum plasmepsin IX 0.0151 0.1046 0.5146
Brugia malayi Pepsin A precursor 0.0072 0.0384 0.0777
Plasmodium vivax plasmepsin V, putative 0.0072 0.0384 0.1889
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0269 0.2032 0.4113
Trypanosoma cruzi Rab-like 5, small G protein 0.0026 0 0.5
Leishmania major hypothetical protein, conserved 0.0026 0 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0072 0.0384 0.0384
Plasmodium vivax aspartyl protease, putative 0.0151 0.1046 0.5146
Toxoplasma gondii aspartyl protease ASP3 0.0151 0.1046 0.4015
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0072 0.0384 0.0384
Echinococcus multilocularis leucine rich repeat serine:threonine protein 0.0617 0.4941 1
Loa Loa (eye worm) hypothetical protein 0.0269 0.2032 0.4113
Brugia malayi aspartic protease BmAsp-1, identical 0.0072 0.0384 0.0777
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.0222 0.1638 0.1638
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0269 0.2032 0.4113
Brugia malayi aspartic protease BmAsp-2, identical 0.0072 0.0384 0.0777
Plasmodium vivax aspartyl protease, putative 0.0072 0.0384 0.1889
Loa Loa (eye worm) hypothetical protein 0.0072 0.0384 0.0777
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0269 0.2032 0.2032
Plasmodium falciparum plasmepsin X 0.0151 0.1046 0.5146
Loa Loa (eye worm) aspartyl protease 6 0.0072 0.0384 0.0777
Plasmodium falciparum plasmepsin III 0.0072 0.0384 0.1889
Schistosoma mansoni cathepsin D (A01 family) 0.0865 0.7011 0.7011
Entamoeba histolytica hypothetical protein 0.0026 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0026 0 0.5
Onchocerca volvulus 0.0072 0.0384 1
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0269 0.2032 1
Onchocerca volvulus 0.0072 0.0384 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.0384 0.0777
Leishmania major hypothetical protein, conserved 0.0026 0 0.5
Toxoplasma gondii aspartyl protease ASP1 0.0269 0.2032 1
Loa Loa (eye worm) hypothetical protein 0.0176 0.1254 0.2538
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0072 0.0384 0.0384
Brugia malayi hypothetical protein 0.0072 0.0384 0.0777
Trichomonas vaginalis conserved hypothetical protein 0.0171 0.1213 0.5971
Plasmodium falciparum plasmepsin IV 0.0269 0.2032 1
Plasmodium vivax aspartyl protease, putative 0.0151 0.1046 0.5146
Plasmodium falciparum plasmepsin VI 0.0269 0.2032 1
Trypanosoma brucei Rab-like 5, small G protein 0.0026 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0026 0 0.5
Brugia malayi hypothetical protein 0.0072 0.0384 0.0777
Plasmodium falciparum plasmepsin VIII, putative 0.0072 0.0384 0.1889
Echinococcus granulosus leucine rich repeat serine:threonine protein 0.0621 0.4976 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0072 0.0384 0.0384
Plasmodium vivax aspartyl proteinase, putative 0.0269 0.2032 1
Plasmodium falciparum plasmepsin II 0.0269 0.2032 1
Plasmodium vivax plasmepsin IV, putative 0.0269 0.2032 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.00000035 M In vitro inhibitory activity against human plasma renin ChEMBL. 3543358
IC50 (binding) = 0.00000035 M In vitro inhibitory activity of the compound against man(human)plasma renin ChEMBL. 3543358
IC50 (binding) = 0.0000034 M In vitro inhibitory activity of the compound against dog plasma renin ChEMBL. 3543358
IC50 (binding) = 0.0000062 M In vitro inhibitory activity of the compound against hog plasma renin ChEMBL. 3543358
IC50 (binding) = 0.000014 M In vitro inhibitory activity of the compound against rat plasma renin ChEMBL. 3543358

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.