Detailed information for compound 2193622

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 364.109 | Formula: C20H17ClN4O
  • H donors: 1 H acceptors: 3 LogP: 4.42 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 0
  • SMILES: CCNc1nc2cc(OC)c(cc2nc1c1cnc2c(c1)cccc2)Cl
  • InChi: InChI=1S/C20H17ClN4O/c1-3-22-20-19(13-8-12-6-4-5-7-15(12)23-11-13)24-16-9-14(21)18(26-2)10-17(16)25-20/h4-11H,3H2,1-2H3,(H,22,25)
  • InChiKey: UZIOTRKYFLTIFA-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 phosphoglycerate kinase 1 No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis phosphoglycerate kinase 1 Get druggable targets OG5_126776 All targets in OG5_126776
Trypanosoma congolense phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Plasmodium berghei phosphoglycerate kinase, putative Get druggable targets OG5_126776 All targets in OG5_126776
Trypanosoma cruzi phosphoglycerate kinase, putative Get druggable targets OG5_126776 All targets in OG5_126776
Mycobacterium leprae Probable phosphoglycerate kinase Pgk Get druggable targets OG5_126776 All targets in OG5_126776
Leishmania major phosphoglycerate kinase C, glycosomal Get druggable targets OG5_126776 All targets in OG5_126776
Toxoplasma gondii phosphoglycerate kinase PGKII Get druggable targets OG5_126776 All targets in OG5_126776
Leishmania infantum phosphoglycerate kinase C, glycosomal Get druggable targets OG5_126776 All targets in OG5_126776
Plasmodium falciparum phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Leishmania mexicana phosphoglycerate kinase C, glycosomal Get druggable targets OG5_126776 All targets in OG5_126776
Echinococcus granulosus phosphoglycerate kinase 1 Get druggable targets OG5_126776 All targets in OG5_126776
Treponema pallidum phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Babesia bovis phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Neospora caninum hypothetical protein Get druggable targets OG5_126776 All targets in OG5_126776
Mycobacterium ulcerans phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Schistosoma mansoni phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Plasmodium yoelii phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Trypanosoma brucei gambiense phosphoglycerate kinase, putative Get druggable targets OG5_126776 All targets in OG5_126776
Leishmania mexicana phosphoglycerate kinase B, cytosolic Get druggable targets OG5_126776 All targets in OG5_126776
Leishmania major phosphoglycerate kinase B, cytosolic Get druggable targets OG5_126776 All targets in OG5_126776
Neospora caninum Phosphoglycerate kinase (EC 2.7.2.3), related Get druggable targets OG5_126776 All targets in OG5_126776
Trichomonas vaginalis phosphoglycerate kinase, putative Get druggable targets OG5_126776 All targets in OG5_126776
Trypanosoma brucei gambiense phosphoglycerate kinase, putative Get druggable targets OG5_126776 All targets in OG5_126776
Leishmania donovani phosphoglycerate kinase C, glycosomal Get druggable targets OG5_126776 All targets in OG5_126776
Entamoeba histolytica phosphoglycerate kinase, putative Get druggable targets OG5_126776 All targets in OG5_126776
Wolbachia endosymbiont of Brugia malayi phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Brugia malayi Phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Trypanosoma congolense phosphoglycerate kinase, putative Get druggable targets OG5_126776 All targets in OG5_126776
Plasmodium vivax phosphoglycerate kinase, putative Get druggable targets OG5_126776 All targets in OG5_126776
Candida albicans 3-phosphoglycerate kinase similar to S. cerevisiae PGK1 (YCR012W) Get druggable targets OG5_126776 All targets in OG5_126776
Trypanosoma brucei phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Leishmania braziliensis PGKC, phosphoglycerate kinase C Get druggable targets OG5_126776 All targets in OG5_126776
Mycobacterium tuberculosis Probable phosphoglycerate kinase Pgk Get druggable targets OG5_126776 All targets in OG5_126776
Candida albicans 3-phosphoglycerate kinase similar to S. cerevisiae PGK1 (YCR012W) Get druggable targets OG5_126776 All targets in OG5_126776
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126776 All targets in OG5_126776
Schistosoma mansoni phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Plasmodium knowlesi phosphoglycerate kinase, putative Get druggable targets OG5_126776 All targets in OG5_126776
Theileria parva phosphoglycerate kinase, putative Get druggable targets OG5_126776 All targets in OG5_126776
Schistosoma japonicum ko:K00927 phosphoglycerate kinase [EC2.7.2.3], putative Get druggable targets OG5_126776 All targets in OG5_126776
Trichomonas vaginalis phosphoglycerate kinase, putative Get druggable targets OG5_126776 All targets in OG5_126776
Cryptosporidium hominis phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Toxoplasma gondii phosphoglycerate kinase PGKI Get druggable targets OG5_126776 All targets in OG5_126776
Trypanosoma congolense phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Trypanosoma brucei phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Chlamydia trachomatis phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Leishmania infantum phosphoglycerate kinase B, cytosolic Get druggable targets OG5_126776 All targets in OG5_126776
Trypanosoma cruzi phosphoglycerate kinase, putative Get druggable targets OG5_126776 All targets in OG5_126776
Giardia lamblia Phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Cryptosporidium parvum phosphoglycerate kinase 1 Get druggable targets OG5_126776 All targets in OG5_126776

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei phosphoglycerate kinase phosphoglycerate kinase 1 417 aa 373 aa 41.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Leishmania major phosphoglycerate kinase B, cytosolic 0.0103 0.5 0.5
Schistosoma mansoni phosphoglycerate kinase 0.0103 0.5 0.5
Treponema pallidum phosphoglycerate kinase 0.0103 0.5 0.5
Entamoeba histolytica phosphoglycerate kinase, putative 0.0103 0.5 0.5
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0103 0.5 0.5
Plasmodium vivax phosphoglycerate kinase, putative 0.0103 0.5 0.5
Wolbachia endosymbiont of Brugia malayi phosphoglycerate kinase 0.0103 0.5 0.5
Mycobacterium ulcerans phosphoglycerate kinase 0.0103 0.5 0.5
Trypanosoma brucei phosphoglycerate kinase 0.0103 0.5 0.5
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0103 0.5 0.5
Echinococcus granulosus phosphoglycerate kinase 1 0.0103 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0103 0.5 0.5
Toxoplasma gondii phosphoglycerate kinase PGKII 0.0103 0.5 0.5
Trypanosoma brucei phosphoglycerate kinase 0.0103 0.5 0.5
Leishmania major phosphoglycerate kinase C, glycosomal 0.0103 0.5 0.5
Schistosoma mansoni phosphoglycerate kinase 0.0103 0.5 0.5
Trichomonas vaginalis phosphoglycerate kinase, putative 0.0103 0.5 0.5
Echinococcus multilocularis phosphoglycerate kinase 1 0.0103 0.5 0.5
Toxoplasma gondii phosphoglycerate kinase PGKI 0.0103 0.5 0.5
Mycobacterium leprae Probable phosphoglycerate kinase Pgk 0.0103 0.5 0.5
Giardia lamblia Phosphoglycerate kinase 0.0103 0.5 0.5
Mycobacterium tuberculosis Probable phosphoglycerate kinase Pgk 0.0103 0.5 0.5
Trichomonas vaginalis phosphoglycerate kinase, putative 0.0103 0.5 0.5
Chlamydia trachomatis phosphoglycerate kinase 0.0103 0.5 0.5
Plasmodium falciparum phosphoglycerate kinase 0.0103 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.6 uM Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay 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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