Detailed information for compound 1764516

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 424.299 | Formula: C15H9F5N2O5S
  • H donors: 1 H acceptors: 4 LogP: 3.17 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1[N+](=O)[O-])NS(=O)(=O)/C=C/c1c(F)c(F)c(c(c1F)F)F
  • InChi: 1S/C15H9F5N2O5S/c1-27-10-3-2-7(6-9(10)22(23)24)21-28(25,26)5-4-8-11(16)13(18)15(20)14(19)12(8)17/h2-6,21H,1H3/b5-4+
  • InChiKey: ZCTFAXURSPKLCS-SNAWJCMRSA-N  

Network

Hover on a compound node to display the structore

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 hypothetical protein 0.0104 0.0079 0.0038
Mycobacterium tuberculosis Possible hydrolase MutT1 0.0104 0.0079 0.5
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE 1 GPM1 (PHOSPHOGLYCEROMUTASE) (PGAM) (BPG-DEPENDENT PGAM) 0.0104 0.0079 0.5
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE (PHOSPHOGLYCEROMUTASE) 0.0104 0.0079 0.5
Mycobacterium tuberculosis PE-PGRS family protein PE_PGRS11 0.0104 0.0079 0.5
Toxoplasma gondii phosphoglycerate mutase family protein 0.0104 0.0079 0.5
Toxoplasma gondii phosphoglycerate mutase 0.0104 0.0079 0.5
Echinococcus multilocularis geminin 0.0379 0.053 0.0491
Brugia malayi phosphoglycerate mutase family protein 0.0104 0.0079 0.2528
Echinococcus granulosus serine:threonine protein phosphatase PGAM5 0.0104 0.0079 0.0038
Plasmodium vivax phosphoglucomutase-2, putative 0.0104 0.0079 0.5
Toxoplasma gondii phosphoglycerate mutase PGMII 0.0104 0.0079 0.5
Schistosoma mansoni phosphoglycerate mutase 0.0104 0.0079 0.0038
Loa Loa (eye worm) MH2 domain-containing protein 0.0133 0.0128 0.0128
Treponema pallidum phosphoglyceromutase 0.0104 0.0079 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.6145 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.6041 0.983 0.9828
Schistosoma mansoni ets-related 0.0246 0.0312 0.0272
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.6145 1 1
Echinococcus granulosus phosphoglycerate mutase 0.0104 0.0079 0.0038
Loa Loa (eye worm) hypothetical protein 0.0104 0.0079 0.0079
Brugia malayi phosphoglycerate mutase family protein 0.0104 0.0079 0.2528
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0104 0.0079 0.5
Brugia malayi UBASH3A protein homolog 0.0104 0.0079 0.2528
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0081 0.0041 0.0041
Echinococcus multilocularis phosphoglycerate mutase 0.0104 0.0079 0.0038
Brugia malayi Fli-1 protein 0.0246 0.0312 1
Plasmodium vivax phosphoglycerate mutase, putative 0.0104 0.0079 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.2622 0.4215 0.4169
Mycobacterium tuberculosis Conserved protein 0.0104 0.0079 0.5
Schistosoma mansoni hypothetical protein 0.0104 0.0079 0.0038
Plasmodium falciparum phosphoglucomutase-2 0.0104 0.0079 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0104 0.0079 0.5
Mycobacterium leprae POSSIBLE HYDROLASE MUTT1 0.0104 0.0079 0.5
Echinococcus multilocularis phosphoglycerate mutase 0.0104 0.0079 0.0038
Loa Loa (eye worm) hypothetical protein 0.0104 0.0079 0.0079
Schistosoma mansoni hypothetical protein 0.0104 0.0079 0.0038
Echinococcus granulosus phosphoglycerate mutase 0.0104 0.0079 0.0038
Schistosoma mansoni hypothetical protein 0.0104 0.0079 0.0038
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.6145 1 1
Echinococcus multilocularis serine:threonine protein phosphatase PGAM5 0.0104 0.0079 0.0038
Loa Loa (eye worm) phosphoglycerate mutase 0.0104 0.0079 0.0079
Loa Loa (eye worm) hypothetical protein 0.0104 0.0079 0.0079
Loa Loa (eye worm) hypothetical protein 0.3523 0.5694 0.5694
Echinococcus multilocularis phosphoglycerate mutase 0.0104 0.0079 0.0038
Echinococcus granulosus geminin 0.0379 0.053 0.0491
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2622 0.4215 0.4169
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.6041 0.983 0.9828
Schistosoma mansoni hypothetical protein 0.0379 0.053 0.0491
Mycobacterium tuberculosis Probable conserved lipoprotein LpqD 0.0104 0.0079 0.5
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.6145 1 1
Brugia malayi Ets-domain containing protein 0.0081 0.0041 0.1327
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2622 0.4215 0.4169
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.6145 1 1
Chlamydia trachomatis 2,3-bisphosphoglycerate-dependent phosphoglycerate mutase 0.0104 0.0079 0.5
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.3627 0.5864 1
Loa Loa (eye worm) hypothetical protein 0.0104 0.0079 0.0079
Echinococcus multilocularis phosphoglycerate mutase 0.0104 0.0079 0.0038
Plasmodium falciparum phosphoglycerate mutase, putative 0.0104 0.0079 0.5
Schistosoma mansoni hypothetical protein 0.0104 0.0079 0.0038
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0104 0.0079 0.5
Schistosoma mansoni phosphoglycerate mutase 0.0104 0.0079 0.0038
Loa Loa (eye worm) hypothetical protein 0.6145 1 1
Mycobacterium leprae conserved hypothetical protein 0.0104 0.0079 0.5
Echinococcus granulosus phosphoglycerate mutase 0.0104 0.0079 0.0038
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0104 0.0079 0.5
Toxoplasma gondii phosphoglycerate mutase family protein 0.0104 0.0079 0.5
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.3627 0.5864 1
Toxoplasma gondii phosphoglycerate mutase family protein 0.0104 0.0079 0.5
Giardia lamblia Hypothetical protein 0.3627 0.5864 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0133 0.0128 0.0128
Mycobacterium tuberculosis Conserved protein 0.0104 0.0079 0.5
Echinococcus granulosus serine:threonine protein phosphatase PGAM5 0.0104 0.0079 0.0038
Brugia malayi MH2 domain containing protein 0.0133 0.0128 0.409
Loa Loa (eye worm) hypothetical protein 0.6041 0.983 0.983
Toxoplasma gondii phosphoglycerate mutase family protein 0.0104 0.0079 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0104 0.0079 0.5
Onchocerca volvulus 0.6145 1 1
Giardia lamblia Hypothetical protein 0.3627 0.5864 0.5
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0906 0.1397 0.1361
Mycobacterium tuberculosis Glucosyl-3-phosphoglycerate phosphatase GpgP 0.0104 0.0079 0.5
Schistosoma mansoni hypothetical protein 0.0379 0.053 0.0491
Mycobacterium leprae conserved hypothetical protein 0.0104 0.0079 0.5
Echinococcus granulosus phosphoglycerate mutase 0.0104 0.0079 0.0038
Mycobacterium tuberculosis Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0104 0.0079 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0104 0.0079 0.5
Echinococcus multilocularis phosphoglycerate mutase 0.0104 0.0079 0.0038
Echinococcus granulosus phosphoglycerate mutase 0.0104 0.0079 0.0038
Loa Loa (eye worm) fli-1 protein 0.0246 0.0312 0.0312
Loa Loa (eye worm) hypothetical protein 0.0069 0.0022 0.0022
Trichomonas vaginalis conserved hypothetical protein 0.0104 0.0079 0.5
Mycobacterium leprae conserved hypothetical protein 0.0104 0.0079 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2622 0.4215 0.4169
Mycobacterium ulcerans hypothetical protein 0.3627 0.5864 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.6041 0.983 0.9828
Echinococcus multilocularis phosphoglycerate mutase 0.0104 0.0079 0.0038
Mycobacterium leprae Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0104 0.0079 0.5
Brugia malayi Ets-domain containing protein 0.0081 0.0041 0.1327
Schistosoma mansoni hypothetical protein 0.0104 0.0079 0.0038
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0104 0.0079 0.5
Echinococcus multilocularis serine:threonine protein phosphatase PGAM5 0.0104 0.0079 0.0038
Schistosoma mansoni 6-phosphofructokinase 0.6145 1 1
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.6041 0.983 0.9828
Mycobacterium tuberculosis Possible phosphoglycerate mutase Gpm2 (phosphoglyceromutase) (PGAM) (BPG-dependent PGAM) 0.0104 0.0079 0.5
Mycobacterium leprae Possible phosphoglycerate mutase 0.0104 0.0079 0.5
Mycobacterium leprae probable isochorismate synthase EntC 0.0104 0.0079 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 100 uM Cytotoxicity against human K562 cells after 96 hrs by trypan blue exclusion assay ChEMBL. 23750455

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.