Detailed information for compound 512200

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 586.68 | Formula: C27H30N4O7S2
  • H donors: 3 H acceptors: 6 LogP: 2.52 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)/C=C/c1cn(CCC(C)C)c(=O)c(c1O)C1=NS(=O)(=O)c2c(N1)ccc(c2)NS(=O)(=O)C
  • InChi: 1S/C27H30N4O7S2/c1-17(2)13-14-31-16-19(8-5-18-6-10-21(38-3)11-7-18)25(32)24(27(31)33)26-28-22-12-9-20(29-39(4,34)35)15-23(22)40(36,37)30-26/h5-12,15-17,29,32H,13-14H2,1-4H3,(H,28,30)/b8-5+
  • InChiKey: RDFLKLRNQDOJTM-VMPITWQZSA-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
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0067 0.3323 0.6618
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.0173 1 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0067 0.3323 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0067 0.3323 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0067 0.3323 0.5
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.0173 1 0.5
Echinococcus granulosus jun protein 0.0087 0.4597 1
Leishmania major dihydroorotate dehydrogenase 0.0173 1 0.5
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0067 0.3323 0.6618
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0067 0.3323 0.5
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.0173 1 1
Brugia malayi Zinc finger, C2H2 type family protein 0.0067 0.3323 0.3323
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0067 0.3323 0.6618
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0173 1 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0067 0.3323 0.5
Schistosoma mansoni dihydroorotate dehydrogenase 0.0173 1 1
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0828 0.0828
Plasmodium falciparum dihydroorotate dehydrogenase 0.0173 1 0.5
Brugia malayi bZIP transcription factor family protein 0.0087 0.4597 0.4597
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0087 0.4597 1
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.0173 1 0.5
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0067 0.3323 0.5
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0173 1 1
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0173 1 0.5
Schistosoma mansoni hypothetical protein 0.0071 0.3557 0.2976
Schistosoma mansoni jun-related protein 0.0071 0.3557 0.2976
Echinococcus multilocularis jun protein 0.0087 0.4597 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0828 0.1862
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.0173 1 0.5
Onchocerca volvulus 0.0069 0.3405 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0828 0.1862
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0173 1 1
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.0173 1 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0087 0.4597 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.4445 1
Brugia malayi hypothetical protein 0.0069 0.3405 0.3405
Brugia malayi intermediate filament protein 0.0028 0.0828 0.0828
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0067 0.3323 0.6618
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0828 0.1862
Loa Loa (eye worm) hypothetical protein 0.0028 0.0795 0.1789
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0067 0.3323 0.5
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.0173 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 480 nM Inhibition of HCV 1a NS5B RNA polymerase ChEMBL. 18362072
IC50 (binding) = 12622 nM Inhibition of HCV 1b NS5B RNA polymerase ChEMBL. 18362072

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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