Detailed information for compound 152544

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 520.744 | Formula: C30H52N2O5
  • H donors: 3 H acceptors: 3 LogP: 5.99 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCNC(=O)C(C[C@@H]([C@H](C[C@@H](C(C)C)Cc1ccc(cc1OCC(=O)OCC)C(C)(C)C)N)O)C
  • InChi: 1S/C30H52N2O5/c1-9-11-14-32-29(35)21(5)15-26(33)25(31)17-23(20(3)4)16-22-12-13-24(30(6,7)8)18-27(22)37-19-28(34)36-10-2/h12-13,18,20-21,23,25-26,33H,9-11,14-17,19,31H2,1-8H3,(H,32,35)/t21?,23-,25-,26-/m0/s1
  • InChiKey: JHWVYECENSBKAW-OZTIWKORSA-N  

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 No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Cathepsin D precursor, 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 Renin, related 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 subfamily A1A unassigned peptidase (A01 family) 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 aspartyl proteinase, 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 falciparum plasmepsin VI 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
Cryptosporidium hominis aspartyl protease precursor 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
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
Loa Loa (eye worm) aspartic protease BmAsp-2 Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin IV Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin II 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
Theileria parva cathepsin E, putative Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium berghei plasmepsin IV 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
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 plasmepsin IV, 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 yoelii hypothetical protein 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
Schistosoma mansoni cathepsin D (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 falciparum plasmepsin I Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium berghei 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
Loa Loa (eye worm) 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 knowlesi aspartyl protease, 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
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0299 0.0399 0.0416
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0299 0.0399 0.0416
Onchocerca volvulus Protein ultraspiracle homolog 0.0299 0.0399 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0299 0.0399 0.0416
Schistosoma mansoni hypothetical protein 0.1932 0.5022 0.8558
Brugia malayi Nuclear hormone receptor-like 1 0.3549 0.9601 0.9601
Schistosoma mansoni retinoic acid receptor RXR 0.0299 0.0399 0.068
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0299 0.0399 0.068
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0299 0.0399 0.068
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0299 0.0399 0.0399
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0299 0.0399 0.068
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0299 0.0399 0.0399
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0299 0.0399 0.0416
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0299 0.0399 0.0416
Onchocerca volvulus 0.0299 0.0399 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0299 0.0399 0.0795
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0299 0.0399 0.068
Echinococcus granulosus ecdysone induced protein 78C 0.0299 0.0399 0.0795
Loa Loa (eye worm) hypothetical protein 0.0299 0.0399 0.0416
Loa Loa (eye worm) hypothetical protein 0.0299 0.0399 0.0416
Schistosoma mansoni thyroid hormone receptor 0.2231 0.5868 1
Brugia malayi steroid hormone receptor 0.0299 0.0399 0.0399
Echinococcus multilocularis FTZ F1 alpha 0.0299 0.0399 0.068
Brugia malayi ecdysteroid receptor 0.0299 0.0399 0.0399
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0299 0.0399 0.0399
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0299 0.0399 0.0399
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0299 0.0399 0.0416
Schistosoma mansoni coup transcription factor 0.0299 0.0399 0.068
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0299 0.0399 0.0399
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0299 0.0399 0.068
Schistosoma mansoni cathepsin D (A01 family) 0.0174 0.0045 0.0077
Loa Loa (eye worm) steroid hormone receptor 0.0299 0.0399 0.0416
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0299 0.0399 0.0416
Onchocerca volvulus Bile acid receptor homolog 0.0299 0.0399 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0299 0.0399 0.068
Echinococcus multilocularis thyroid hormone receptor alpha 0.2231 0.5868 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0299 0.0399 0.0795
Brugia malayi photoreceptor-specific nuclear receptor 0.0299 0.0399 0.0399
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0299 0.0399 0.5
Loa Loa (eye worm) hypothetical protein 0.0299 0.0399 0.0416
Brugia malayi nuclear hormone receptor 0.0299 0.0399 0.0399
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0299 0.0399 0.0399
Schistosoma mansoni thyroid hormone receptor 0.2231 0.5868 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0299 0.0399 0.0399
Schistosoma mansoni RAR-like nuclear receptor 0.0299 0.0399 0.068
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0299 0.0399 0.0399
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.3549 0.9601 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0299 0.0399 0.0795
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0299 0.0399 0.068
Schistosoma mansoni cathepsin D (A01 family) 0.0174 0.0045 0.0077
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0299 0.0399 0.0399
Loa Loa (eye worm) hypothetical protein 0.0299 0.0399 0.0416
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0299 0.0399 0.0399
Loa Loa (eye worm) hypothetical protein 0.0299 0.0399 0.0416
Brugia malayi nuclear receptor NHR-88 0.0299 0.0399 0.0399
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0299 0.0399 0.0795
Brugia malayi Nuclear hormone receptor-like 1 0.3549 0.9601 0.9601
Loa Loa (eye worm) hypothetical protein 0.0299 0.0399 0.0416
Schistosoma mansoni nuclear hormone receptor 0.0299 0.0399 0.068
Loa Loa (eye worm) hypothetical protein 0.0299 0.0399 0.0416
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0299 0.0399 0.068
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0299 0.0399 0.0795
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0299 0.0399 0.0399
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0299 0.0399 0.068
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.1932 0.5022 0.8558
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0299 0.0399 0.068
Brugia malayi Steroid receptor seven-up type 2 0.0299 0.0399 0.0399
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0299 0.0399 0.0795
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0299 0.0399 0.0795
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0299 0.0399 0.068
Echinococcus granulosus FTZ F1 alpha 0.0299 0.0399 0.0795
Loa Loa (eye worm) hypothetical protein 0.0299 0.0399 0.0416
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0299 0.0399 0.0399
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0299 0.0399 0.068
Schistosoma mansoni steroid hormone receptor ad4bp 0.0299 0.0399 0.068
Echinococcus multilocularis ecdysone induced protein 78C 0.0299 0.0399 0.068
Loa Loa (eye worm) hypothetical protein 0.3533 0.9553 0.995
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0299 0.0399 0.0399
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.1932 0.5022 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.29 uM In vitro binding affinity for human renin at pH 7.2 ChEMBL. No reference
IC50 (binding) = 0.29 uM In vitro binding affinity for human renin at pH 7.2 ChEMBL. No reference

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

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.