Detailed information for compound 1726724

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 432.331 | Formula: C20H18BrNO3S
  • H donors: 2 H acceptors: 3 LogP: 4.24 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCc1cccc(c1C)NS(=O)(=O)c1ccc(cc1)c1ccc(cc1)Br
  • InChi: 1S/C20H18BrNO3S/c1-14-17(13-23)3-2-4-20(14)22-26(24,25)19-11-7-16(8-12-19)15-5-9-18(21)10-6-15/h2-12,22-23H,13H2,1H3
  • InChiKey: GRXSAJHUYACZFJ-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
Mycobacterium tuberculosis Hypothetical protein 0.1231 0.4678 0.4678
Plasmodium vivax thymidylate kinase, putative 0.007 0.0125 0.0125
Mycobacterium ulcerans orotate phosphoribosyltransferase 0.0047 0.0033 0.0033
Mycobacterium ulcerans thymidylate kinase 0.007 0.0125 0.0125
Toxoplasma gondii thymidylate kinase 0.007 0.0125 0.0125
Trypanosoma cruzi orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative 0.0152 0.0443 0.0443
Plasmodium falciparum orotidine 5'-phosphate decarboxylase 0.0138 0.0388 0.0356
Mycobacterium ulcerans FAD-dependent thymidylate synthase 0.189 0.7263 0.7263
Mycobacterium tuberculosis Probable orotate phosphoribosyltransferase PyrE (OPRT) (oprtase) 0.0047 0.0033 0.0033
Schistosoma mansoni hypothetical protein 0.007 0.0125 0.0125
Mycobacterium leprae Probable orotidine 5'-phosphate decarboxylase PyrF (OMP decarboxylase) (OMPDCase) (OMPdecase) 0.0138 0.0388 0.0388
Trypanosoma cruzi orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative 0.0152 0.0443 0.0443
Brugia malayi MH2 domain containing protein 0.0256 0.0854 0.0854
Schistosoma mansoni orotidine 5'-phosphate decarboxylase 0.0152 0.0443 0.0443
Toxoplasma gondii orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase 0.0138 0.0388 0.0388
Mycobacterium ulcerans orotidine 5'-phosphate decarboxylase 0.0138 0.0388 0.0388
Entamoeba histolytica Thymidylate kinase, putative 0.007 0.0125 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.1231 0.4678 0.4678
Schistosoma mansoni thymidylate kinase 0.007 0.0125 0.0125
Loa Loa (eye worm) orotate phosphoribosyltransferase 0.0152 0.0443 0.0443
Trichomonas vaginalis thymidylate kinase, putative 0.007 0.0125 0.0266
Trypanosoma brucei thymidylate kinase, putative 0.007 0.0125 0.0125
Plasmodium vivax orotidine 5'-phosphate decarboxylase, putative 0.0138 0.0388 0.0388
Trypanosoma brucei orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative 0.0152 0.0443 0.0443
Plasmodium vivax orotate phosphoribosyltransferase, putative 0.0047 0.0033 0.0033
Trypanosoma cruzi thymidylate kinase, putative 0.007 0.0125 0.0125
Loa Loa (eye worm) thymidylate kinase 0.007 0.0125 0.0125
Loa Loa (eye worm) transcription factor SMAD2 0.0256 0.0854 0.0854
Treponema pallidum thymidylate kinase (tmk) 0.007 0.0125 0.5
Echinococcus granulosus thymidylate kinase 0.007 0.0125 0.0125
Leishmania major orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative,OMPDCase-OPRTase, putative 0.0152 0.0443 0.0443
Trypanosoma brucei deoxyuridine triphosphatase, putative 0.0372 0.1307 0.1307
Trypanosoma brucei thymidylate kinase, putative 0.007 0.0125 0.0125
Trypanosoma cruzi deoxyuridine triphosphatase, putative 0.0372 0.1307 0.1307
Trichomonas vaginalis thymidylate kinase, putative 0.007 0.0125 0.0266
Brugia malayi thymidylate kinase 0.007 0.0125 0.0125
Toxoplasma gondii orotate phosphoribosyltransferase 0.0047 0.0033 0.0033
Leishmania major deoxyuridine triphosphatase, putative,dUTP diphosphatase 0.0372 0.1307 0.1307
Mycobacterium tuberculosis Thymidylate kinase Tmk (dTMP kinase) (thymidylic acid kinase) (TMPK) 0.007 0.0125 0.0125
Echinococcus multilocularis thymidylate kinase 0.007 0.0125 0.0125
Leishmania major thymidylate kinase-like protein 0.007 0.0125 0.0125
Loa Loa (eye worm) MH2 domain-containing protein 0.0256 0.0854 0.0854
Onchocerca volvulus 0.0569 0.2079 0.2079
Wolbachia endosymbiont of Brugia malayi thymidylate kinase 0.007 0.0125 0.0373
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0247 0.0817 0.0817
Onchocerca volvulus Putative thymidylate kinase 0.007 0.0125 0.0125
Brugia malayi orotate phosphoribosyltransferase family protein 0.0152 0.0443 0.0443
Plasmodium falciparum thymidylate kinase 0.007 0.0125 0.0092
Schistosoma mansoni thymidylate kinase 0.007 0.0125 0.0125
Mycobacterium leprae probable thymidylate kinase Tmk (dTMP KINASE) (THYMIDYLIC ACID KINASE) (TMPK) 0.007 0.0125 0.0125
Chlamydia trachomatis thymidylate kinase 0.007 0.0125 0.5
Trypanosoma cruzi deoxyuridine triphosphatase, putative 0.0372 0.1307 0.1307
Mycobacterium tuberculosis Probable thymidylate synthase ThyX (ts) (TSase) 0.189 0.7263 0.7263
Wolbachia endosymbiont of Brugia malayi orotidine-5'-phosphate decarboxylase 0.0673 0.249 1
Trichomonas vaginalis conserved hypothetical protein 0.1231 0.4678 1
Brugia malayi hypothetical protein 0.1231 0.4678 0.4678
Echinococcus granulosus uridine 5' monophosphate synthase 0.0152 0.0443 0.0443
Mycobacterium leprae PROBABLE OROTATE PHOSPHORIBOSYLTRANSFERASE PYRE (OPRT) (OPRTASE) 0.0047 0.0033 0.0033
Giardia lamblia CDC8 0.007 0.0125 0.5
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYX (TS) (TSase) 0.189 0.7263 0.7263
Echinococcus multilocularis uridine 5' monophosphate synthase 0.0152 0.0443 0.0443
Trypanosoma cruzi orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative 0.0138 0.0388 0.0388
Trypanosoma cruzi thymidylate kinase, putative 0.007 0.0125 0.0125

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.75 uM Cytotoxicity against mouse J774 cells assessed as cell viability after 72 hrs by Alamar blue assay ChEMBL. 23265887

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 23265887

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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