Detailed information for compound 1536696

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 390.43 | Formula: C20H26N2O6
  • H donors: 2 H acceptors: 3 LogP: 2.23 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C1=C(COC(=O)COc2ccccc2C(C)C)NC(=O)NC1C
  • InChi: 1S/C20H26N2O6/c1-5-26-19(24)18-13(4)21-20(25)22-15(18)10-28-17(23)11-27-16-9-7-6-8-14(16)12(2)3/h6-9,12-13H,5,10-11H2,1-4H3,(H2,21,22,25)
  • InChiKey: VJYSPFLUHVKPEN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Schistosoma mansoni cpg binding protein 0.003 0.0158 0.0292
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.079 0.5406 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.1456 1 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.005 0.0038
Schistosoma mansoni cpg binding protein 0.0028 0.0147 0.0271
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.1456 1 1
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.1456 1 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.004 0.0028
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.079 0.5406 1
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.1456 1 0.5
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.1456 1 1
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.079 0.5406 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0135 0.0123
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.079 0.5406 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.1456 1 1
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0013 0.004 0.0074
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0147 0.0135
Echinococcus granulosus lamin 0.0027 0.0135 0.0249
Echinococcus multilocularis lamin dm0 0.0027 0.0135 0.0249
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0012 0.0022
Schistosoma mansoni intermediate filament proteins 0.0027 0.0135 0.0249
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0013 0.004 0.0074
Echinococcus granulosus cpg binding protein 0.003 0.0158 0.0292
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.1456 1 1
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.079 0.5406 0.5401
Onchocerca volvulus 0.0028 0.0147 0.0012
Brugia malayi CXXC zinc finger family protein 0.0028 0.0147 0.0136
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.1456 1 1
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0135 0.0123
Schistosoma mansoni lamin 0.0027 0.0135 0.0249
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.079 0.5406 0.5401
Schistosoma mansoni lamin 0.0027 0.0135 0.0249
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0012 0.0022
Schistosoma mansoni cpg binding protein 0.003 0.0158 0.0292
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.079 0.5406 1
Echinococcus multilocularis dnaJ subfamily B 0.0402 0.2729 0.5047
Onchocerca volvulus 0.1456 1 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0135 0.0123
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.1456 1 0.5
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.079 0.5406 0.5
Echinococcus granulosus lamin dm0 0.0027 0.0135 0.0249
Echinococcus granulosus dnaJ subfamily B 0.0402 0.2729 0.5047
Loa Loa (eye worm) hypothetical protein 0.0026 0.0131 0.012
Echinococcus multilocularis musashi 0.0027 0.0135 0.0249
Echinococcus granulosus intermediate filament protein 0.0027 0.0135 0.0249
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.079 0.5406 1
Brugia malayi cytoplasmic intermediate filament protein 0.0014 0.005 0.0039
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.1456 1 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.006 0.0365 0.0675
Trypanosoma brucei ubiquitin-protein ligase, putative 0.079 0.5406 1
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.079 0.5406 0.5401
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.079 0.5406 0.5
Echinococcus multilocularis cpg binding protein 0.003 0.0158 0.0292
Brugia malayi ubiquitin conjugating enzyme protein 13 0.079 0.5406 0.5401
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0135 0.0124
Echinococcus multilocularis lamin 0.0027 0.0135 0.0249
Loa Loa (eye worm) hypothetical protein 0.0012 0.0037 0.0025
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.1456 1 1
Schistosoma mansoni hypothetical protein 0.0402 0.2729 0.5047
Brugia malayi intermediate filament protein 0.0027 0.0135 0.0124
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.1456 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0037 0.0025
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.079 0.5406 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 14.7157 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 112.2018 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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

No literature references available for this target.

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