Detailed information for compound 1847220

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 585.778 | Formula: C32H51N5O5
  • H donors: 5 H acceptors: 5 LogP: 5.5 Rotable bonds: 21
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(C[C@H]([C@@H](CCCC(C)C)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C
  • InChi: 1S/C32H51N5O5/c1-21(2)12-11-15-28(38)25(16-22(3)4)35-30(40)27(18-24-19-33-20-34-24)36-29(39)26(17-23-13-9-8-10-14-23)37-31(41)42-32(5,6)7/h8-10,13-14,19-22,25-28,38H,11-12,15-18H2,1-7H3,(H,33,34)(H,35,40)(H,36,39)(H,37,41)/t25-,26+,27+,28-/m1/s1
  • InChiKey: WYTJYTNQWLQXNY-WXIAYYLYSA-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
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
Cryptosporidium hominis aspartyl protease precursor 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
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
Loa Loa (eye worm) hypothetical 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 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
Neospora caninum Renin, related Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium berghei plasmepsin IV 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
Plasmodium berghei plasmepsin VI Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium yoelii plasmepsin 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 mansoni cathepsin D (A01 family) 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 Pepsinogen A1, related 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
Plasmodium falciparum plasmepsin II 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
Echinococcus granulosus cathepsin d lysosomal aspartyl protease Get druggable targets OG5_126885 All targets in OG5_126885
Theileria parva pepsinogen, 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 falciparum plasmepsin I 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
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
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
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0937 0.0921 1
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0253 0.0203 0.2209
Mycobacterium ulcerans thymidine phosphorylase 0.9588 1 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0253 0.0203 0.2209
Trypanosoma brucei phosphatidylinositol 4-kinase alpha, putative 0.0253 0.0203 0.5
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0937 0.0921 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0253 0.0203 0.2209
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0937 0.0921 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0253 0.0203 0.5
Echinococcus granulosus phosphatidylinositol 3 kinase catalytic subunit 0.0253 0.0203 0.0203
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0253 0.0203 0.3347
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0937 0.0921 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0937 0.0921 1
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0253 0.0203 0.0775
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0253 0.0203 0.2209
Mycobacterium leprae Probable anthranilate phosphoribosyltransferase TrpD 0.2706 0.2778 0.5
Plasmodium falciparum phosphatidylinositol 3-kinase 0.0253 0.0203 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0937 0.0921 1
Entamoeba histolytica hypothetical protein 0.0937 0.0921 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0195 0.0143 0.1554
Toxoplasma gondii PAN domain-containing protein 0.0638 0.0608 1
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) 0.9588 1 1
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0879 0.0861 0.916
Echinococcus multilocularis thymidine phosphorylase 0.9588 1 1
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0253 0.0203 0.0203
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0253 0.0203 0.3347
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0253 0.0203 0.2209
Plasmodium vivax phosphatidylinositol 3-kinase, putative 0.0253 0.0203 1
Schistosoma mansoni cathepsin D (A01 family) 0.0174 0.0121 0.1309
Echinococcus multilocularis Zinc finger, PHD finger 0.0253 0.0203 0.0203
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0253 0.0203 0.0775
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0937 0.0921 1
Echinococcus granulosus phosphatidylinositol 4 kinase alpha 0.0253 0.0203 0.0203
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0253 0.0203 0.2209
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0937 0.0921 0.5
Schistosoma mansoni phosphatidylinositol 4-kinase 0.0253 0.0203 0.2209
Echinococcus multilocularis phosphatidylinositol 4 kinase alpha 0.0253 0.0203 0.0203
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0253 0.0203 0.0203
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0937 0.0921 0.0921
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0253 0.0203 0.2209
Leishmania major phosphatidylinositol 3-kinase, putative 0.0253 0.0203 0.5
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0937 0.0921 1
Loa Loa (eye worm) phosphatidylinositol 4-kinase type 3 alpha isoform 1 0.0253 0.0203 0.2209
Leishmania major phosphatidylinositol 4-kinase alpha, putative 0.0253 0.0203 0.5
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0937 0.0921 0.0921
Schistosoma mansoni cathepsin D (A01 family) 0.0174 0.0121 0.1309
Loa Loa (eye worm) phosphatidylinositol 3 0.0937 0.0921 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0937 0.0921 1
Trichomonas vaginalis phosphatidylinositol 4-kinase, putative 0.0253 0.0203 0.2209
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0253 0.0203 0.0775
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0937 0.0921 1
Loa Loa (eye worm) hypothetical protein 0.0684 0.0656 0.7119
Loa Loa (eye worm) hypothetical protein 0.0253 0.0203 0.2209
Toxoplasma gondii PAN domain-containing protein 0.0638 0.0608 1
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0937 0.0921 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.6 uM Inhibition of human renal renin at the pH optimum 6.0. ChEMBL. 3305946
Inhibition (binding) = 97 % Inhibition of human renal renin at the concentration of 10e-5 M. 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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