Detailed information for compound 1687800

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 410.264 | Formula: C20H16BrN3O2
  • H donors: 2 H acceptors: 1 LogP: 4.29 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: C#CCOc1ccccc1C(=O)N/N=C(/c1cc2c([nH]1)ccc(c2)Br)\C
  • InChi: 1S/C20H16BrN3O2/c1-3-10-26-19-7-5-4-6-16(19)20(25)24-23-13(2)18-12-14-11-15(21)8-9-17(14)22-18/h1,4-9,11-12,22H,10H2,2H3,(H,24,25)/b23-13+
  • InChiKey: VVYHAJBIMWTGLB-YDZHTSKRSA-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
Staphylococcus aureus (strain MRSA252) Pyruvate kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans 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
Mycobacterium tuberculosis 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
Loa Loa (eye worm) pyruvate kinase 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
Trypanosoma brucei pyruvate kinase 1, putative 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
Trichomonas vaginalis 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
Cryptosporidium hominis 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
Leishmania braziliensis pyruvate kinase 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
Plasmodium yoelii 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
Loa Loa (eye worm) 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 infantum 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
Leishmania mexicana 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
Trypanosoma brucei pyruvate kinase 1 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
Brugia malayi Pyruvate kinase, M2 isozyme 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
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
Loa Loa (eye worm) hypothetical protein 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
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
Loa Loa (eye worm) hypothetical protein 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
Echinococcus multilocularis 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
Onchocerca volvulus Pyruvate kinase homolog Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma mansoni 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 Pyruvate kinase isozyme R, 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
Leishmania braziliensis 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
Loa Loa (eye worm) 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
Echinococcus granulosus pyruvate kinase 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
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
Cryptosporidium parvum 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
Chlamydia trachomatis 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis pyruvate kinase Pyruvate kinase   585 aa 500 aa 30.0 %
Echinococcus multilocularis pyruvate kinase Pyruvate kinase   585 aa 505 aa 32.7 %
Echinococcus granulosus pyruvate kinase Pyruvate kinase   585 aa 528 aa 30.1 %
Echinococcus granulosus pyruvate kinase Pyruvate kinase   585 aa 500 aa 29.8 %
Theileria parva pyruvate kinase, putative Pyruvate kinase   585 aa 534 aa 28.1 %
Giardia lamblia Pyruvate kinase Pyruvate kinase   585 aa 529 aa 24.4 %
Echinococcus multilocularis pyruvate kinase Pyruvate kinase   585 aa 519 aa 30.1 %
Schistosoma mansoni pyruvate kinase Pyruvate kinase   585 aa 491 aa 31.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0064 0.2549 1
Chlamydia trachomatis pyruvate kinase 0.003 0.0399 0.5
Schistosoma mansoni pyruvate kinase 0.003 0.0399 0.0211
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.0064 0.2549 0.3072
Entamoeba histolytica prolyl oligopeptidase family protein 0.0027 0.0192 0.5
Echinococcus granulosus Dipeptidyl peptidase 9 0.0071 0.2929 0.2791
Loa Loa (eye worm) hypothetical protein 0.0142 0.7398 0.7347
Onchocerca volvulus Prolyl endopeptidase homolog 0.0142 0.7398 0.7289
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0064 0.2549 0.3271
Echinococcus granulosus pyruvate kinase 0.003 0.0399 0.0211
Echinococcus granulosus prolyl endopeptidase 0.0142 0.7398 0.7347
Echinococcus multilocularis prolyl endopeptidase 0.0142 0.7398 0.7398
Echinococcus multilocularis acylamino acid releasing enzyme 0.0027 0.0192 0.0192
Plasmodium vivax pyruvate kinase, putative 0.003 0.0399 1
Echinococcus granulosus pyruvate kinase 0.003 0.0399 0.0211
Brugia malayi hypothetical protein 0.0044 0.1241 0.1069
Brugia malayi Pyruvate kinase, muscle isozyme 0.003 0.0399 0.0211
Loa Loa (eye worm) pyruvate kinase 0.003 0.0399 0.0211
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0071 0.2929 0.3799
Echinococcus multilocularis pyruvate kinase 0.003 0.0399 0.0399
Entamoeba histolytica hypothetical protein, conserved 0.0027 0.0192 0.5
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0142 0.7398 0.7347
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0071 0.2929 0.2929
Toxoplasma gondii pyruvate kinase PyK1 0.003 0.0399 0.0287
Trypanosoma cruzi pyruvate kinase 2, putative 0.003 0.0399 0.0287
Loa Loa (eye worm) prolyl oligopeptidase 0.0183 1 1
Mycobacterium tuberculosis Probable peptidase 0.0064 0.2549 0.4049
Giardia lamblia Pyruvate kinase 0.003 0.0399 1
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0027 0.0192 0.5
Trypanosoma cruzi oligopeptidase b 0.0064 0.2549 0.3271
Loa Loa (eye worm) hypothetical protein 0.0044 0.1241 0.1069
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0071 0.2929 0.3799
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0071 0.2929 0.3615
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0071 0.2929 0.3799
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0071 0.2929 0.2791
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.0064 0.2549 0.3271
Echinococcus multilocularis pyruvate kinase 0.003 0.0399 0.0399
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0142 0.7398 0.7347
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0064 0.2549 0.4049
Brugia malayi prolyl oligopeptidase family protein 0.0071 0.2929 0.2791
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0115 0.5709 1
Trichomonas vaginalis pyruvate kinase, putative 0.003 0.0399 1
Toxoplasma gondii prolyl endopeptidase 0.0142 0.7398 1
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0071 0.2929 0.3799
Trichomonas vaginalis pyruvate kinase, putative 0.003 0.0399 1
Trypanosoma brucei oligopeptidase b 0.0064 0.2549 0.3271
Loa Loa (eye worm) pyruvate kinase 0.003 0.0399 0.0211
Schistosoma mansoni pyruvate kinase 0.003 0.0399 0.0211
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0027 0.0192 0.5
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0183 1 1
Trypanosoma cruzi prolyl endopeptidase 0.0142 0.7398 1
Brugia malayi Pyruvate kinase, M2 isozyme 0.003 0.0399 0.0211
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0183 1 1
Plasmodium falciparum pyruvate kinase 0.003 0.0399 1
Entamoeba histolytica prolyl oligopeptidase family protein 0.0027 0.0192 0.5
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0142 0.7398 1
Brugia malayi prolyl oligopeptidase family protein 0.0142 0.7398 0.7347
Trypanosoma brucei pyruvate kinase 1, putative 0.003 0.0399 0.0287
Trypanosoma brucei prolyl endopeptidase 0.0142 0.7398 1
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0064 0.2549 1
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0183 1 1
Trypanosoma cruzi oligopeptidase b 0.0064 0.2549 0.3271
Loa Loa (eye worm) pyruvate kinase 0.003 0.0399 0.0211
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.0064 0.2549 0.3271
Trypanosoma cruzi pyruvate kinase 2, putative 0.003 0.0399 0.0287
Trypanosoma brucei pyruvate kinase 1 0.003 0.0399 0.0287
Entamoeba histolytica prolyl oligopeptidase family protein 0.0027 0.0192 0.5
Trypanosoma brucei prolyl oligopeptidase, putative 0.0064 0.2549 0.3271
Leishmania major oligopeptidase b 0.0064 0.2549 0.3072
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0071 0.2929 0.3799
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0183 1 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0399 0.0211

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 64 nM Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay ChEMBL. 23141418
Inhibition (binding) = 2.5 % Inhibition of human pyruvate kinase M2 at 10 uM by LDH assay ChEMBL. 23141418
Inhibition (binding) = 20.2 % Inhibition of human pyruvate kinase M1 at 10 uM by LDH assay ChEMBL. 23141418
Inhibition (binding) = 23.1 % Inhibition of human pyruvate kinase L at 10 uM by LDH assay ChEMBL. 23141418
Inhibition (binding) = 24 % Inhibition of human pyruvate kinase R at 10 uM by LDH assay ChEMBL. 23141418
Inhibition (binding) = 93.2 % Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase at 10 uM by LDH assay ChEMBL. 23141418

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

1 literature reference was collected for this gene.

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