Detailed information for compound 1234408

Basic information

Technical information
  • TDR Targets ID: 1234408
  • Name: ZINC02457965
  • MW: 439.506 | Formula: C18H21N3O6S2
  • H donors: 3 H acceptors: 4 LogP: 1.85 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1ccc(cc1)[S+](=O)(N1CCN(CC1)[S+](=O)(c1ccc2c(c1)OCCO2)[O-])[O-]
  • InChi: 1S/C18H21N3O6S2/c19-14-1-3-15(4-2-14)28(22,23)20-7-9-21(10-8-20)29(24,25)16-5-6-17-18(13-16)27-12-11-26-17/h1-6,13H,7-12,19H2
  • InChiKey: CMEOAXOAGYHKDL-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
Leishmania braziliensis pyruvate kinase 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 donovani pyruvate kinase, putative 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
Plasmodium berghei pyruvate kinase, 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 major pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania infantum 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
Mycobacterium tuberculosis Probable pyruvate kinase PykA Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus granulosus 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
Candida albicans pyruvate kinase 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
Giardia lamblia Pyruvate kinase 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
Plasmodium vivax 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
Leishmania mexicana 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
Trypanosoma cruzi pyruvate kinase 2, 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
Trypanosoma brucei pyruvate kinase 1 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
Echinococcus multilocularis pyruvate kinase 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
Plasmodium falciparum 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
Onchocerca volvulus Pyruvate kinase homolog 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
Leishmania infantum 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
Mycobacterium ulcerans 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
Onchocerca volvulus Pyruvate kinase homolog Get druggable targets OG5_126685 All targets in OG5_126685
Cryptosporidium parvum pyruvate kinase 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
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
Theileria parva pyruvate kinase, putative 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
Entamoeba histolytica pyruvate kinase, putative 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) hypothetical protein 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
Schistosoma mansoni pyruvate kinase 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
Onchocerca volvulus Pyruvate kinase homolog 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
Cryptosporidium hominis 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
Loa Loa (eye worm) pyruvate kinase-PB Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium yoelii 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
Trypanosoma cruzi pyruvate kinase 2, putative 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

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 granulosus jun protein 0.0271 0.7982 1
Schistosoma mansoni single-minded 0.0099 0.2235 0.325
Brugia malayi PAS domain containing protein 0.0099 0.2235 0.2008
Echinococcus multilocularis pyruvate kinase 0.004 0.0284 0.0355
Trypanosoma brucei pyruvate kinase 1 0.004 0.0284 0.5
Giardia lamblia Pyruvate kinase 0.004 0.0284 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0271 0.7982 1
Trypanosoma brucei pyruvate kinase 1, putative 0.004 0.0284 0.5
Chlamydia trachomatis pyruvate kinase 0.004 0.0284 0.5
Schistosoma mansoni hypothetical protein 0.022 0.6287 1
Trypanosoma cruzi pyruvate kinase 2, putative 0.004 0.0284 0.5
Plasmodium falciparum pyruvate kinase 0.004 0.0284 0.5
Toxoplasma gondii pyruvate kinase PyK1 0.004 0.0284 0.5
Echinococcus multilocularis jun protein 0.0271 0.7982 1
Mycobacterium leprae Probable pyruvate kinase PykA 0.004 0.0284 0.5
Onchocerca volvulus 0.0212 0.6039 1
Echinococcus multilocularis pyruvate kinase 0.004 0.0284 0.0355
Trichomonas vaginalis pyruvate kinase, putative 0.004 0.0284 0.5
Plasmodium vivax pyruvate kinase, putative 0.004 0.0284 0.5
Loa Loa (eye worm) hypothetical protein 0.0263 0.7734 0.7668
Brugia malayi bHLH-PAS transcription factor 0.0073 0.1378 0.1126
Brugia malayi hypoxia-induced factor 1 0.0305 0.9143 0.9118
Mycobacterium ulcerans putative regulatory protein 0.0073 0.1378 1
Loa Loa (eye worm) hypothetical protein 0.0331 1 1
Echinococcus multilocularis transfer RNA-Lys 0.0073 0.1378 0.1726
Onchocerca volvulus 0.0073 0.1378 0.1901
Brugia malayi bZIP transcription factor family protein 0.0271 0.7982 0.7923
Leishmania major pyruvate kinase 0.004 0.0284 0.5
Echinococcus granulosus single minded 2 0.0073 0.1378 0.1421
Trichomonas vaginalis pyruvate kinase, putative 0.004 0.0284 0.5
Leishmania major pyruvate kinase 0.004 0.0284 0.5
Brugia malayi hypothetical protein 0.0212 0.6039 0.5924
Trypanosoma cruzi pyruvate kinase 2, putative 0.004 0.0284 0.5
Schistosoma mansoni jun-related protein 0.022 0.6287 1
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.004 0.0284 0.5
Loa Loa (eye worm) hypoxia-induced factor 1 0.0305 0.9143 0.9118
Schistosoma mansoni aryl hydrocarbon receptor 0.0099 0.2235 0.325
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0271 0.7982 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.1634 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) 0.3659 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

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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