Detailed information for compound 1048615

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 419.882 | Formula: C19H18ClN3O4S
  • H donors: 0 H acceptors: 4 LogP: 3.84 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)C1C2CCCCC2=NN1S(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
  • InChi: 1S/C19H18ClN3O4S/c20-14-7-5-13(6-8-14)19-17-3-1-2-4-18(17)21-22(19)28(26,27)16-11-9-15(10-12-16)23(24)25/h5-12,17,19H,1-4H2
  • InChiKey: XWQTXZRHBVUMCB-UHFFFAOYSA-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
Trichomonas vaginalis histone deacetylase, putative 0.0239 0.7538 0.5
Leishmania major histone deacetylase, putative 0.0301 0.9778 1
Leishmania major histone deacetylase, putative 0.0301 0.9778 1
Loa Loa (eye worm) hypothetical protein 0.0205 0.6301 0.6444
Trypanosoma cruzi histone deacetylase, putative 0.0301 0.9778 1
Entamoeba histolytica histone deacetylase, putative 0.0239 0.7538 0.5
Plasmodium falciparum histone deacetylase, putative 0.0301 0.9778 1
Trichomonas vaginalis histone deacetylase, putative 0.0239 0.7538 0.5
Schistosoma mansoni histone deacetylase 4 5 0.0301 0.9778 0.9699
Loa Loa (eye worm) histone deacetylase 11 0.0103 0.2631 0.2691
Trypanosoma cruzi histone deacetylase 1, putative 0.0239 0.7538 0.6865
Echinococcus granulosus histone deacetylase 6 0.0301 0.9778 0.9699
Trypanosoma brucei histone deacetylase 4 0.0301 0.9778 1
Trypanosoma cruzi histone deacetylase, putative 0.0301 0.9778 1
Trypanosoma cruzi histone deacetylase, putative 0.0301 0.9778 1
Plasmodium falciparum histone deacetylase 2 0.0301 0.9778 1
Brugia malayi histone deacetylase 1 (HD1) 0.0239 0.7538 0.7708
Schistosoma mansoni histone deacetylase 4 5 0.0301 0.9778 0.9699
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0239 0.7538 0.5
Trypanosoma brucei histone deacetylase 1 0.0239 0.7538 0.6865
Toxoplasma gondii histone deacetylase HDAC1 0.0301 0.9778 1
Brugia malayi histone deacetylase 3 (HD3) 0.0239 0.7538 0.7708
Plasmodium vivax histone deacetylase 1, putative 0.0239 0.7538 0.6865
Trypanosoma brucei histone deacetylase, putative 0.0301 0.9778 1
Brugia malayi Histone deacetylase family protein 0.0301 0.9778 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0239 0.7538 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0239 0.7538 0.5
Echinococcus granulosus histone deacetylase 3 0.0239 0.7538 0.6658
Onchocerca volvulus Histone deacetylase 10 homolog 0.0103 0.2631 0.5
Echinococcus multilocularis histone deacetylase 0.0301 0.9778 0.9699
Loa Loa (eye worm) histone deacetylase 3 0.0239 0.7538 0.7708
Echinococcus granulosus histone deacetylase 1 0.0239 0.7538 0.6658
Trichomonas vaginalis histone deacetylase, putative 0.0239 0.7538 0.5
Loa Loa (eye worm) histone deacetylase 0.0301 0.9778 1
Loa Loa (eye worm) hypothetical protein 0.0103 0.2631 0.2691
Echinococcus multilocularis histone deacetylase 6 0.0308 1 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0239 0.7538 0.5
Echinococcus granulosus histone deacetylase 6 0.0301 0.9778 0.9699
Schistosoma mansoni histone deacetylase 0.0239 0.7538 0.6658
Trypanosoma cruzi histone deacetylase 1, putative 0.0239 0.7538 0.6865
Schistosoma mansoni histone deacetylase 0.0239 0.7538 0.6658
Toxoplasma gondii histone deacetylase HDAC2 0.0239 0.7538 0.6865
Echinococcus multilocularis histone deacetylase 6 0.0301 0.9778 0.9699
Loa Loa (eye worm) histone deacetylase 1 0.0239 0.7538 0.7708
Loa Loa (eye worm) histone deacetylase 7A 0.0301 0.9778 1
Trypanosoma brucei histone deacetylase 3 0.0301 0.9778 1
Trichomonas vaginalis histone deacetylase, putative 0.0239 0.7538 0.5
Loa Loa (eye worm) hypothetical protein 0.0199 0.6079 0.6217
Echinococcus multilocularis histone deacetylase 1 0.0239 0.7538 0.6658
Plasmodium vivax histone deacetylase 2, putative 0.0301 0.9778 1
Schistosoma mansoni histone deacetylase hda2 0.0308 1 1
Echinococcus granulosus histone deacetylase 7 0.0301 0.9778 0.9699
Echinococcus multilocularis histone deacetylase 7 0.0301 0.9778 0.9699
Echinococcus multilocularis histone deacetylase 3 0.0239 0.7538 0.6658
Brugia malayi Histone deacetylase 1 0.0239 0.7538 0.7708
Brugia malayi Histone deacetylase family protein 0.0301 0.9778 1
Plasmodium vivax histone deacetylase, putative 0.0301 0.9778 1
Brugia malayi histone deacetylase 11 0.0103 0.2631 0.2691
Toxoplasma gondii histone deacetylase HDAC3 0.0239 0.7538 0.6865
Loa Loa (eye worm) hypothetical protein 0.0239 0.7538 0.7708
Echinococcus granulosus histone deacetylase 0.0301 0.9778 0.9699
Trichomonas vaginalis histone deacetylase, putative 0.0239 0.7538 0.5
Giardia lamblia Histone deacetylase 0.0239 0.7538 0.5
Echinococcus multilocularis histone deacetylase 6 0.0301 0.9778 0.9699

Activities

Activity type Activity value Assay description Source Reference
-logMIC (functional) = 2.67 Antibacterial activity against Escherichia coli after 24 hrs by tube dilution method ChEMBL. 19410452
-logMIC (functional) = 2.82 Antifungal activity against Candida albicans after 48 hrs by tube dilution method ChEMBL. 19410452

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

No literature references available for this target.

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