Detailed information for compound 414518

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 514.745 | Formula: C33H46N4O
  • H donors: 0 H acceptors: 3 LogP: 7.36 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCN(CCN(C(=O)c1ccc(cc1)CCCCC)Cc1ccc(nc1)c1ccncc1)CCCC
  • InChi: 1S/C33H46N4O/c1-4-7-10-11-28-12-15-31(16-13-28)33(38)37(25-24-36(22-8-5-2)23-9-6-3)27-29-14-17-32(35-26-29)30-18-20-34-21-19-30/h12-21,26H,4-11,22-25,27H2,1-3H3
  • InChiKey: UVSDOXGGZOMWGL-UHFFFAOYSA-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
Plasmodium falciparum plasmepsin II Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni cathepsin D (A01 family) 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 knowlesi aspartyl protease, 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
Plasmodium berghei plasmepsin VI 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 yoelii hypothetical protein 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
Schistosoma japonicum ko:K01379 cathepsin D [EC3.4.23.5], 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
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 plasmepsin IV, putative 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 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
Plasmodium falciparum 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
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 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
Cryptosporidium hominis aspartyl protease precursor 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 yoelii hypothetical 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
Schistosoma mansoni subfamily A1A unassigned peptidase (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
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 falciparum plasmepsin VI 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 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 I Get druggable targets OG5_126885 All targets in OG5_126885
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.009 1 0.5
Loa Loa (eye worm) hypothetical protein 0.009 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.009 1 1
Loa Loa (eye worm) hypothetical protein 0.009 1 1
Plasmodium falciparum plasmepsin IV 0.0088 0 0.5
Plasmodium falciparum plasmepsin I 0.0088 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.009 1 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.009 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.009 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.009 1 1
Brugia malayi steroid hormone receptor 0.009 1 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.009 1 1
Plasmodium falciparum plasmepsin II 0.0088 0 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.009 1 1
Loa Loa (eye worm) hypothetical protein 0.009 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.009 1 1
Brugia malayi nuclear receptor NHR-88 0.009 1 0.5
Schistosoma mansoni thyroid hormone receptor 0.009 1 1
Schistosoma mansoni coup transcription factor 0.009 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.009 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.009 1 1
Plasmodium vivax aspartyl proteinase, putative 0.0088 0 0.5
Onchocerca volvulus Bile acid receptor homolog 0.009 1 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.009 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.009 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.009 1 0.5
Loa Loa (eye worm) hypothetical protein 0.009 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.009 1 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.009 1 1
Plasmodium vivax plasmepsin IV, putative 0.0088 0 0.5
Loa Loa (eye worm) hypothetical protein 0.009 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.009 1 1
Brugia malayi Steroid receptor seven-up type 2 0.009 1 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.009 1 1
Plasmodium falciparum plasmepsin VI 0.0088 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.009 1 0.5
Loa Loa (eye worm) hypothetical protein 0.009 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.009 1 0.5
Brugia malayi nuclear hormone receptor 0.009 1 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.009 1 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.009 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.009 1 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.009 1 1
Toxoplasma gondii aspartyl protease ASP1 0.0088 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.009 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.009 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.009 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.009 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.009 1 1
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0088 0 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.009 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.009 1 0.5
Echinococcus granulosus FTZ F1 alpha 0.009 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.009 1 0.5
Schistosoma mansoni thyroid hormone receptor 0.009 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.009 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.009 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.009 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.009 1 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.009 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.009 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.009 1 1
Loa Loa (eye worm) hypothetical protein 0.009 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.009 1 1
Echinococcus multilocularis FTZ F1 alpha 0.009 1 1
Onchocerca volvulus 0.009 1 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.009 1 1
Loa Loa (eye worm) hypothetical protein 0.009 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.009 1 0.5
Schistosoma mansoni nuclear hormone receptor 0.009 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.009 1 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.009 1 1
Loa Loa (eye worm) steroid hormone receptor 0.009 1 1
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0088 0 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.009 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.009 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.009 1 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.009 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.009 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 457 nM Antimalarial activity against plasmodium falciparum infected human RBC ChEMBL. 17000102
IC50 (functional) = 457 nM Antimalarial activity against plasmodium falciparum infected human RBC ChEMBL. 17000102
IC50 (binding) = 642 nM Inhibition of PM2 by FRET assay ChEMBL. 17000102
IC50 (binding) = 642 nM Inhibition of PM2 by FRET assay ChEMBL. 17000102

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 17000102

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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