Detailed information for compound 1278759

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 371.476 | Formula: C18H17N3O2S2
  • H donors: 0 H acceptors: 1 LogP: 3.38 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)Cn1ncc2c(c1=O)n(C)c1c2sc(c1)SC
  • InChi: 1S/C18H17N3O2S2/c1-20-14-8-15(24-3)25-17(14)13-9-19-21(18(22)16(13)20)10-11-5-4-6-12(7-11)23-2/h4-9H,10H2,1-3H3
  • InChiKey: SSZLVZZMLISZSY-UHFFFAOYSA-N  


Substructure search Similarity search

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
Loa Loa (eye worm) 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
Leishmania mexicana pyruvate kinase, 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
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
Candida albicans 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
Leishmania braziliensis 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
Loa Loa (eye worm) 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
Loa Loa (eye worm) hypothetical protein 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 multilocularis 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
Leishmania braziliensis 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
Leishmania major pyruvate kinase 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 knowlesi pyruvate kinase, 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
Leishmania donovani pyruvate kinase, 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
Brugia malayi Pyruvate kinase, muscle isozyme 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
Trypanosoma cruzi pyruvate kinase 2, 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
Onchocerca volvulus Pyruvate kinase homolog 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
Cryptosporidium hominis 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
Loa Loa (eye worm) hypothetical protein 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 yoelii 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
Leishmania major 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
Trypanosoma brucei gambiense pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania mexicana 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
Schistosoma japonicum ko:K00873 pyruvate kinase [EC2.7.1.40], putative Get druggable targets OG5_126685 All targets in OG5_126685
Chlamydia trachomatis 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
Toxoplasma gondii pyruvate kinase PyK1 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
Trichomonas vaginalis 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
Trypanosoma cruzi pyruvate kinase 2, putative 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
Entamoeba histolytica 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
Trichomonas vaginalis pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Cryptosporidium parvum 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
Loa Loa (eye worm) pyruvate kinase-PB 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
Leishmania braziliensis 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
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0061 0.1138 0.1376
Echinococcus granulosus geminin 0.0165 0.4021 0.4021
Trypanosoma brucei pyruvate kinase 1 0.004 0.0547 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0094 0.2049 0.5094
Schistosoma mansoni cellular tumor antigen P53 0.0056 0.0971 0.2416
Leishmania major pyruvate kinase 0.004 0.0547 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0061 0.1138 0.1138
Entamoeba histolytica acetyltransferase, GNAT family 0.0038 0.0484 0.1159
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0094 0.2049 0.5094
Onchocerca volvulus 0.0056 0.0971 1
Schistosoma mansoni tar DNA-binding protein 0.0066 0.1255 0.3122
Mycobacterium leprae Probable pyruvate kinase PykA 0.004 0.0547 0.5
Trypanosoma brucei pyruvate kinase 1, putative 0.004 0.0547 0.5
Plasmodium falciparum histone acetyltransferase GCN5 0.0038 0.0484 0.8844
Loa Loa (eye worm) hypothetical protein 0.004 0.0547 0.0733
Schistosoma mansoni tar DNA-binding protein 0.0066 0.1255 0.3122
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0041 0.058 1
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0041 0.058 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0194 0.4842 1
Schistosoma mansoni tar DNA-binding protein 0.0066 0.1255 0.3122
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0141 0.3356 0.8346
Echinococcus granulosus pyruvate kinase 0.004 0.0547 0.0547
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0094 0.2049 0.2049
Echinococcus multilocularis pyruvate kinase 0.004 0.0547 0.0547
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0094 0.2049 0.2049
Echinococcus granulosus tar DNA binding protein 0.0066 0.1255 0.1255
Brugia malayi RNA binding protein 0.0066 0.1255 0.165
Leishmania major pyruvate kinase 0.004 0.0547 0.5
Schistosoma mansoni hypothetical protein 0.0061 0.1138 0.2829
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0114 0.2594 0.2594
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0066 0.1255 0.2262
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0061 0.1138 0.1138
Echinococcus multilocularis tumor protein p63 0.0379 1 1
Chlamydia trachomatis pyruvate kinase 0.004 0.0547 0.5
Entamoeba histolytica hypothetical protein 0.0114 0.2594 1
Plasmodium falciparum pyruvate kinase 0.004 0.0547 1
Schistosoma mansoni tar DNA-binding protein 0.0066 0.1255 0.3122
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0094 0.2049 0.3497
Loa Loa (eye worm) hypothetical protein 0.0056 0.0971 0.1649
Loa Loa (eye worm) pyruvate kinase 0.004 0.0547 0.0733
Echinococcus multilocularis pyruvate kinase 0.0032 0.031 0.031
Loa Loa (eye worm) hypothetical protein 0.0133 0.3127 0.6301
Schistosoma mansoni pyruvate kinase 0.004 0.0547 0.136
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0041 0.058 1
Echinococcus multilocularis tar DNA binding protein 0.0066 0.1255 0.1255
Giardia lamblia Histone acetyltransferase GCN5 0.0038 0.0484 0.8844
Plasmodium vivax pyruvate kinase, putative 0.004 0.0547 0.9429
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0094 0.2049 0.3974
Trypanosoma cruzi pyruvate kinase 2, putative 0.004 0.0547 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0133 0.3127 0.6008
Schistosoma mansoni pyruvate kinase 0.004 0.0547 0.136
Schistosoma mansoni hypothetical protein 0.0165 0.4021 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0114 0.2594 0.2594
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0141 0.3356 0.3356
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0094 0.2049 0.2049
Entamoeba histolytica hypothetical protein 0.0114 0.2594 1
Entamoeba histolytica hypothetical protein 0.0114 0.2594 1
Schistosoma mansoni hypothetical protein 0.0061 0.1138 0.2829
Giardia lamblia Pyruvate kinase 0.004 0.0547 1
Echinococcus granulosus pyruvate kinase 0.004 0.0547 0.0547
Brugia malayi Latrophilin receptor protein 2 0.0061 0.1138 0.1376
Echinococcus multilocularis geminin 0.0165 0.4021 0.4021
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.004 0.0547 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0061 0.1138 0.2008
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0061 0.1138 0.1138
Brugia malayi Calcitonin receptor-like protein seb-1 0.0194 0.4842 1
Schistosoma mansoni hypothetical protein 0.0061 0.1138 0.2829
Echinococcus granulosus histone acetyltransferase KAT2B 0.0137 0.3246 0.3246
Brugia malayi acetyltransferase, GNAT family protein 0.0141 0.3356 0.6541
Schistosoma mansoni hypothetical protein 0.0133 0.3127 0.7777
Loa Loa (eye worm) pyruvate kinase 0.004 0.0547 0.0733
Entamoeba histolytica hypothetical protein 0.0114 0.2594 1
Schistosoma mansoni tar DNA-binding protein 0.0066 0.1255 0.3122
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0041 0.058 1
Schistosoma mansoni hypothetical protein 0.0165 0.4021 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0194 0.4842 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0041 0.058 0.058
Toxoplasma gondii pyruvate kinase PyK1 0.004 0.0547 0.9429
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0061 0.1138 0.1138
Loa Loa (eye worm) RNA binding protein 0.0066 0.1255 0.2262
Schistosoma mansoni hypothetical protein 0.0061 0.1138 0.2829
Trichomonas vaginalis bromodomain-containing protein, putative 0.0041 0.058 1
Loa Loa (eye worm) pyruvate kinase 0.004 0.0547 0.0733
Echinococcus multilocularis pyruvate kinase 0.004 0.0547 0.0547
Schistosoma mansoni hypothetical protein 0.0114 0.2594 0.6449
Schistosoma mansoni transcription factor LCR-F1 0.0114 0.2594 0.6449
Loa Loa (eye worm) TAR-binding protein 0.0066 0.1255 0.2262
Loa Loa (eye worm) acetyltransferase 0.0141 0.3356 0.6795
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0094 0.2049 0.5094
Brugia malayi TAR-binding protein 0.0066 0.1255 0.165
Loa Loa (eye worm) hypothetical protein 0.0194 0.4842 1
Brugia malayi hypothetical protein 0.0114 0.2594 0.4765
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0094 0.2049 0.2049
Brugia malayi RNA recognition motif domain containing protein 0.0066 0.1255 0.165
Loa Loa (eye worm) hypothetical protein 0.0061 0.1138 0.2008
Echinococcus multilocularis GPCR, family 2 0.0061 0.1138 0.1138
Mycobacterium ulcerans pyruvate kinase 0.004 0.0547 0.5
Trypanosoma cruzi pyruvate kinase 2, putative 0.004 0.0547 0.5
Echinococcus granulosus GPCR family 2 0.0061 0.1138 0.1138

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.2058 uM PUBCHEM_BIOASSAY: Secondary LDH Assay for Activators of Human Pyruvate Kinase M2 isoform: for Probe SAR. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] 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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