Detailed information for compound 1442559

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 422.424 | Formula: C15H16F2N2O6S2
  • H donors: 2 H acceptors: 4 LogP: 2.39 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(F)c(c(c1)F)[S+](=O)(N1CCN(CC1)[S+](=O)(c1ccco1)[O-])[O-]
  • InChi: 1S/C15H16F2N2O6S2/c1-24-11-9-12(16)15(13(17)10-11)27(22,23)19-6-4-18(5-7-19)26(20,21)14-3-2-8-25-14/h2-3,8-10H,4-7H2,1H3
  • InChiKey: PAOXORRJKNIDEM-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens pyruvate kinase, muscle Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi pyruvate kinase 2, putative Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma brucei gambiense pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma japonicum Pyruvate kinase isozyme R, putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania braziliensis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus granulosus pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma brucei gambiense pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania braziliensis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania donovani pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Trichomonas vaginalis pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma congolense pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania major pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma japonicum ko:K00873 pyruvate kinase [EC2.7.1.40], putative Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma mansoni pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Mycobacterium leprae Probable pyruvate kinase PykA Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus multilocularis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania mexicana pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Giardia lamblia Pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Cryptosporidium parvum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium vivax pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium falciparum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium berghei pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania infantum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Onchocerca volvulus Pyruvate kinase homolog Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Babesia bovis pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Theileria parva pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma brucei pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus granulosus pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Neospora caninum Pyruvate kinase (EC 2.7.1.40), related Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus multilocularis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Brugia malayi Pyruvate kinase, muscle isozyme Get druggable targets OG5_126685 All targets in OG5_126685
Chlamydia trachomatis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania major pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma mansoni pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trichomonas vaginalis pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Onchocerca volvulus Pyruvate kinase homolog Get druggable targets OG5_126685 All targets in OG5_126685
Candida albicans pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Candida albicans pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania braziliensis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) pyruvate kinase-PB Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium knowlesi pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Mycobacterium ulcerans pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Toxoplasma gondii pyruvate kinase PyK1 Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania mexicana pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Onchocerca volvulus Pyruvate kinase homolog Get druggable targets OG5_126685 All targets in OG5_126685
Cryptosporidium hominis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium yoelii pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126685 All targets in OG5_126685
Entamoeba histolytica pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus multilocularis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma cruzi pyruvate kinase 2, putative Get druggable targets OG5_126685 All targets in OG5_126685
Mycobacterium tuberculosis Probable pyruvate kinase PykA Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma brucei pyruvate kinase 1 Get druggable targets OG5_126685 All targets in OG5_126685
Brugia malayi Pyruvate kinase, M2 isozyme Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania infantum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus pyruvate kinase pyruvate kinase, muscle 605 aa 521 aa 34.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis phd:f box containing protein 0.0089 0.0201 0.0015
Brugia malayi CXXC zinc finger family protein 0.0159 0.1831 0.1664
Plasmodium falciparum JmjC domain-containing protein, putative 0.0158 0.1828 0.5
Echinococcus granulosus jumonji domain containing 1A 0.0089 0.0201 0.0015
Echinococcus multilocularis lysine specific demethylase 5A 0.0366 0.6674 0.9495
Loa Loa (eye worm) hypothetical protein 0.0156 0.1769 0.1601
Toxoplasma gondii histone lysine demethylase JMJD6a 0.0089 0.0201 0.0971
Trypanosoma brucei JmjC domain, hydroxylase, putative 0.0089 0.0201 0.5
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0381 0.7019 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0131 0.1186 0.1005
Loa Loa (eye worm) CXXC zinc finger family protein 0.0159 0.1831 0.1664
Brugia malayi jmjC domain containing protein 0.0193 0.264 0.249
Brugia malayi jmjC domain containing protein 0.0193 0.264 0.249
Echinococcus multilocularis jumonji domain containing 1A 0.0089 0.0201 0.0015
Brugia malayi jmjC domain containing protein 0.0334 0.5925 0.5841
Loa Loa (eye worm) hypothetical protein 0.0282 0.4707 0.4599
Loa Loa (eye worm) jmjC domain-containing protein 0.0509 1 1
Brugia malayi jmjC domain containing protein 0.0156 0.1769 0.1601
Toxoplasma gondii histone lysine demethylase JMJC1/KDM5D/JARID1D 0.0169 0.2067 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0371 0.6795 1
Leishmania major hypothetical protein, conserved 0.0089 0.0201 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.0371 0.6795 1
Schistosoma mansoni cpg binding protein 0.0159 0.1831 0.2473
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0381 0.7019 1
Echinococcus granulosus lysine specific demethylase 5A 0.0371 0.6795 0.9671
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0089 0.0201 0.5
Echinococcus granulosus phd:f box containing protein 0.0089 0.0201 0.0015
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0334 0.5925 0.8397
Schistosoma mansoni ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related 0.0156 0.1769 0.2379
Echinococcus multilocularis JmjC domain containing protein 4 0.0089 0.0201 0.0015
Schistosoma mansoni cpg binding protein 0.0164 0.1952 0.2655
Echinococcus multilocularis lysine specific demethylase 6a 0.0156 0.1769 0.2312
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0089 0.0201 0.5
Schistosoma mansoni cpg binding protein 0.0164 0.1952 0.2655
Echinococcus granulosus cpg binding protein 0.0164 0.1952 0.2579
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0334 0.5925 0.8397
Echinococcus multilocularis cpg binding protein 0.0164 0.1952 0.2579
Echinococcus granulosus lysine specific demethylase 6a 0.0156 0.1769 0.2312
Plasmodium vivax JmjC domain containing protein 0.0158 0.1828 0.5
Loa Loa (eye worm) hypothetical protein 0.0177 0.2258 0.2099
Echinococcus granulosus JmjC domain containing protein 4 0.0089 0.0201 0.0015
Onchocerca volvulus 0.0159 0.1831 0.5
Schistosoma mansoni jumonji domain containing protein 0.0291 0.493 0.7171
Toxoplasma gondii PLU-1 family protein 0.0137 0.1339 0.6476

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.1157 um PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ] ChEMBL. No reference
Potency (functional) 0.1834 uM PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase: for Probe SAR. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference

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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