Detailed information for compound 1719971

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 390.39 | Formula: C18H22N4O6
  • H donors: 4 H acceptors: 4 LogP: 0.4 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)NC(=O)NC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O
  • InChi: 1S/C18H22N4O6/c1-10-9-22(18(26)21-16(10)24)15-7-13(23)14(28-15)8-19-17(25)20-11-3-5-12(27-2)6-4-11/h3-6,9,13-15,23H,7-8H2,1-2H3,(H2,19,20,25)(H,21,24,26)/t13-,14+,15+/m0/s1
  • InChiKey: QEDOSWQTMJNDCC-RRFJBIMHSA-N  

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
Onchocerca volvulus Protein ultraspiracle homolog 0.0472 0.2768 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0472 0.2768 0.2879
Echinococcus multilocularis histone deacetylase 7 0.0684 0.8041 0.7291
Schistosoma mansoni histone deacetylase 0.0748 0.9612 0.9464
Trichomonas vaginalis histone deacetylase, putative 0.0748 0.9612 0.5
Trypanosoma cruzi histone deacetylase 1, putative 0.0748 0.9612 1
Loa Loa (eye worm) histone deacetylase 0.0684 0.8041 0.8365
Trichomonas vaginalis histone deacetylase, putative 0.0748 0.9612 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0472 0.2768 0.5
Loa Loa (eye worm) hypothetical protein 0.0472 0.2768 0.2879
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0472 0.2768 0.2879
Loa Loa (eye worm) hypothetical protein 0.0472 0.2768 0.2879
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0748 0.9612 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0472 0.2768 0.2879
Echinococcus multilocularis histone deacetylase 6 0.0763 1 1
Schistosoma mansoni histone deacetylase 0.0748 0.9612 0.9464
Echinococcus multilocularis histone deacetylase 0.0684 0.8041 0.7291
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0472 0.2768 0.2879
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0472 0.2768 0.2879
Echinococcus multilocularis histone deacetylase 6 0.0684 0.8041 0.7291
Entamoeba histolytica histone deacetylase, putative 0.0748 0.9612 0.5
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0748 0.9612 0.5
Loa Loa (eye worm) hypothetical protein 0.0472 0.2768 0.2879
Echinococcus granulosus histone deacetylase 1 0.0748 0.9612 0.9464
Loa Loa (eye worm) hypothetical protein 0.0472 0.2768 0.2879
Leishmania major histone deacetylase, putative 0.0748 0.9612 1
Plasmodium vivax histone deacetylase 1, putative 0.0748 0.9612 1
Brugia malayi Histone deacetylase 1 0.0748 0.9612 1
Echinococcus granulosus histone deacetylase 3 0.0748 0.9612 0.9464
Brugia malayi Histone deacetylase family protein 0.0684 0.8041 0.7704
Onchocerca volvulus 0.0472 0.2768 0.5
Loa Loa (eye worm) histone deacetylase 3 0.0748 0.9612 1
Echinococcus granulosus histone deacetylase 6 0.0684 0.8041 0.7291
Brugia malayi Histone deacetylase family protein 0.0684 0.8041 0.7704
Echinococcus multilocularis histone deacetylase 1 0.0748 0.9612 0.9464
Trichomonas vaginalis histone deacetylase, putative 0.0748 0.9612 0.5
Trypanosoma brucei histone deacetylase 1 0.0748 0.9612 1
Echinococcus multilocularis histone deacetylase 3 0.0748 0.9612 0.9464
Brugia malayi histone deacetylase 3 (HD3) 0.0748 0.9612 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0472 0.2768 0.2879
Loa Loa (eye worm) hypothetical protein 0.0472 0.2768 0.2879
Loa Loa (eye worm) hypothetical protein 0.0472 0.2768 0.2879
Loa Loa (eye worm) hypothetical protein 0.0472 0.2768 0.2879
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0472 0.2768 0.2879
Loa Loa (eye worm) histone deacetylase 7A 0.0684 0.8041 0.8365
Trypanosoma cruzi histone deacetylase 1, putative 0.0748 0.9612 1
Giardia lamblia Histone deacetylase 0.0748 0.9612 0.5
Loa Loa (eye worm) histone deacetylase 1 0.0748 0.9612 1
Trichomonas vaginalis histone deacetylase, putative 0.0748 0.9612 0.5
Toxoplasma gondii histone deacetylase HDAC2 0.0748 0.9612 1
Loa Loa (eye worm) hypothetical protein 0.0472 0.2768 0.2879
Brugia malayi histone deacetylase 1 (HD1) 0.0748 0.9612 1
Plasmodium falciparum histone deacetylase 1 0.0748 0.9612 1
Loa Loa (eye worm) hypothetical protein 0.0439 0.1959 0.2038
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0748 0.9612 0.5
Echinococcus granulosus histone deacetylase 0.0684 0.8041 0.7291
Schistosoma mansoni histone deacetylase 4 5 0.0684 0.8041 0.7291
Loa Loa (eye worm) hypothetical protein 0.0748 0.9612 1
Onchocerca volvulus Bile acid receptor homolog 0.0472 0.2768 0.5
Echinococcus multilocularis histone deacetylase 6 0.0684 0.8041 0.7291
Echinococcus granulosus histone deacetylase 7 0.0684 0.8041 0.7291
Schistosoma mansoni histone deacetylase 4 5 0.0684 0.8041 0.7291
Schistosoma mansoni histone deacetylase hda2 0.0763 1 1
Trichomonas vaginalis histone deacetylase, putative 0.0748 0.9612 0.5
Leishmania major histone deacetylase, putative 0.0748 0.9612 1
Toxoplasma gondii histone deacetylase HDAC3 0.0748 0.9612 1
Loa Loa (eye worm) steroid hormone receptor 0.0472 0.2768 0.2879
Echinococcus granulosus histone deacetylase 6 0.0684 0.8041 0.7291
Trichomonas vaginalis histone deacetylase, putative 0.0748 0.9612 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 69 uM Antimalarial activity against erythrocytic stages of Plasmodium falciparum 3D7 infected in human O positive RBC after 48 hrs by SYBR-green assay ChEMBL. 23240776
Ki (binding) = 50 uM Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay ChEMBL. 23240776

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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