Detailed information for compound 413844

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 557.766 | Formula: C35H47N3O3
  • H donors: 0 H acceptors: 2 LogP: 8.24 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCN(CCN(C(=O)c1ccc(cc1)CCCCC)Cc1ccc(nc1)c1ccc2c(c1)OCO2)CCCC
  • InChi: 1S/C35H47N3O3/c1-4-7-10-11-28-12-15-30(16-13-28)35(39)38(23-22-37(20-8-5-2)21-9-6-3)26-29-14-18-32(36-25-29)31-17-19-33-34(24-31)41-27-40-33/h12-19,24-25H,4-11,20-23,26-27H2,1-3H3
  • InChiKey: HHAFPUVIIKSFEA-UHFFFAOYSA-N  

Network

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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
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 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
Loa Loa (eye worm) aspartic protease BmAsp-2 Get druggable targets OG5_126885 All targets in OG5_126885
Theileria parva pepsinogen, putative 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
Echinococcus granulosus cathepsin d lysosomal aspartyl protease Get druggable targets OG5_126885 All targets in OG5_126885
Neospora caninum Renin, related 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
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
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 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 mansoni subfamily A1A unassigned peptidase (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
Schistosoma mansoni cathepsin D (A01 family) 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
Plasmodium knowlesi plasmepsin IV, 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
Candida albicans vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C) 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 berghei plasmepsin VI 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 yoelii plasmepsin 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 japonicum Cathepsin D precursor, putative 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
Plasmodium yoelii hypothetical protein 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 aspartyl protease, 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

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
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0051 0.3895 0.3895
Loa Loa (eye worm) hypothetical protein 0.0051 0.3895 0.3895
Brugia malayi Nuclear hormone receptor-like 1 0.0051 0.3895 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0051 0.3895 1
Schistosoma mansoni RAR-like nuclear receptor 0.0051 0.3895 0.3895
Brugia malayi photoreceptor-specific nuclear receptor 0.0051 0.3895 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0051 0.3895 0.3895
Schistosoma mansoni thyroid hormone receptor 0.0051 0.3895 0.3895
Loa Loa (eye worm) hypothetical protein 0.0051 0.3895 0.3895
Loa Loa (eye worm) hypothetical protein 0.0051 0.3895 0.3895
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0051 0.3895 0.3895
Onchocerca volvulus Protein ultraspiracle homolog 0.0051 0.3895 0.5
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0088 1 1
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0088 1 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0051 0.3895 0.3895
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0051 0.3895 0.3895
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0051 0.3895 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0088 1 1
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0088 1 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0051 0.3895 1
Schistosoma mansoni coup transcription factor 0.0051 0.3895 0.3895
Brugia malayi nuclear receptor NHR-88 0.0051 0.3895 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0051 0.3895 0.3895
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0051 0.3895 1
Echinococcus granulosus FTZ F1 alpha 0.0051 0.3895 0.3895
Plasmodium falciparum plasmepsin VI 0.0088 1 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0051 0.3895 0.3895
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0051 0.3895 0.3895
Loa Loa (eye worm) steroid hormone receptor 0.0051 0.3895 0.3895
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0051 0.3895 0.3895
Toxoplasma gondii aspartyl protease ASP1 0.0088 1 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0051 0.3895 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0051 0.3895 0.3895
Brugia malayi ecdysteroid receptor 0.0051 0.3895 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0051 0.3895 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0051 0.3895 1
Schistosoma mansoni cathepsin D (A01 family) 0.0088 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0051 0.3895 1
Plasmodium falciparum plasmepsin II 0.0088 1 0.5
Plasmodium vivax aspartyl proteinase, putative 0.0088 1 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0051 0.3895 0.3895
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0051 0.3895 0.3895
Schistosoma mansoni cathepsin D (A01 family) 0.0088 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0051 0.3895 0.3895
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0051 0.3895 0.3895
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0051 0.3895 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0051 0.3895 0.3895
Loa Loa (eye worm) hypothetical protein 0.0051 0.3895 0.3895
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0051 0.3895 0.3895
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0051 0.3895 0.3895
Plasmodium falciparum plasmepsin I 0.0088 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0051 0.3895 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.3895 0.3895
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0051 0.3895 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0051 0.3895 0.3895
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0051 0.3895 0.3895
Echinococcus multilocularis thyroid hormone receptor alpha 0.0051 0.3895 0.3895
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0051 0.3895 0.3895
Brugia malayi steroid hormone receptor 0.0051 0.3895 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0051 0.3895 0.3895
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0051 0.3895 1
Echinococcus multilocularis FTZ F1 alpha 0.0051 0.3895 0.3895
Plasmodium falciparum plasmepsin IV 0.0088 1 0.5
Schistosoma mansoni nuclear hormone receptor 0.0051 0.3895 0.3895
Onchocerca volvulus 0.0051 0.3895 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0051 0.3895 0.3895
Loa Loa (eye worm) hypothetical protein 0.0051 0.3895 0.3895
Schistosoma mansoni retinoic acid receptor RXR 0.0051 0.3895 0.3895
Loa Loa (eye worm) hypothetical protein 0.0088 1 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.3895 0.3895
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0088 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0051 0.3895 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0051 0.3895 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.3895 0.3895
Echinococcus multilocularis ecdysone induced protein 78C 0.0051 0.3895 0.3895
Schistosoma mansoni steroid hormone receptor ad4bp 0.0051 0.3895 0.3895
Schistosoma mansoni thyroid hormone receptor 0.0051 0.3895 0.3895
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0051 0.3895 0.3895
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0051 0.3895 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0051 0.3895 0.3895
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0051 0.3895 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0051 0.3895 0.3895
Brugia malayi nuclear hormone receptor 0.0051 0.3895 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0051 0.3895 0.3895
Plasmodium vivax plasmepsin IV, putative 0.0088 1 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0051 0.3895 0.3895

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 437 nM Inhibition of PM2 by FRET assay ChEMBL. 17000102
IC50 (binding) = 437 nM Inhibition of PM2 by FRET assay ChEMBL. 17000102
IC50 (functional) = 677 nM Antimalarial activity against plasmodium falciparum infected human RBC ChEMBL. 17000102
IC50 (functional) = 677 nM Antimalarial activity against plasmodium falciparum infected human RBC 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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