Detailed information for compound 226989

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 492.451 | Formula: C22H23F3N6O4
  • H donors: 6 H acceptors: 6 LogP: -0.07 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: NCCCC(C(=O)O)NC(=O)c1ccc(cc1)NCc1ccc2c(c1C(F)(F)F)c(O)nc(n2)N
  • InChi: 1S/C22H23F3N6O4/c23-22(24,25)17-12(5-8-14-16(17)19(33)31-21(27)30-14)10-28-13-6-3-11(4-7-13)18(32)29-15(20(34)35)2-1-9-26/h3-8,15,28H,1-2,9-10,26H2,(H,29,32)(H,34,35)(H3,27,30,31,33)
  • InChiKey: QMDKLKMYZJMJMO-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 folylpolyglutamate synthase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni folylpolyglutamate synthase Get druggable targets OG5_126889 All targets in OG5_126889
Mycobacterium leprae PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS) Get druggable targets OG5_126889 All targets in OG5_126889
Leishmania major folylpolyglutamate synthetase Get druggable targets OG5_126889 All targets in OG5_126889
Loa Loa (eye worm) FolC protein Get druggable targets OG5_126889 All targets in OG5_126889
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial Get druggable targets OG5_126889 All targets in OG5_126889
Candida albicans similar to S. cerevisiae MET7 (YOR241W) folylpolyglutamate synthetase involved in folate coenzyme metabolism Get druggable targets OG5_126889 All targets in OG5_126889
Echinococcus granulosus folylpolyglutamate synthase mitochondrial Get druggable targets OG5_126889 All targets in OG5_126889
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial Get druggable targets OG5_126889 All targets in OG5_126889
Candida albicans similar to S. cerevisiae MET7 (YOR241W) folylpolyglutamate synthetase involved in folate coenzyme metabolism Get druggable targets OG5_126889 All targets in OG5_126889
Schistosoma japonicum ko:K01930 folylpolyglutamate synthase [EC6.3.2.17], putative Get druggable targets OG5_126889 All targets in OG5_126889
Plasmodium falciparum dihydrofolate synthase/folylpolyglutamate synthase Get druggable targets OG5_126889 All targets in OG5_126889
Plasmodium berghei dihydrofolate synthase/folylpolyglutamate synthase, putative Get druggable targets OG5_126889 All targets in OG5_126889
Candida albicans similar to S. cerevisiae YMR113W Get druggable targets OG5_126889 All targets in OG5_126889
Plasmodium vivax dihydrofolate synthase/folylpolyglutamate synthase, putative Get druggable targets OG5_126889 All targets in OG5_126889
Trypanosoma brucei gambiense folylpolyglutamate-dihydrofolate synthetase, putative Get druggable targets OG5_126889 All targets in OG5_126889
Toxoplasma gondii bifunctional protein FolC subfamily protein Get druggable targets OG5_126889 All targets in OG5_126889
Brugia malayi FolC bifunctional protein Get druggable targets OG5_126889 All targets in OG5_126889
Neospora caninum hypothetical protein Get druggable targets OG5_126889 All targets in OG5_126889
Trypanosoma cruzi folylpolyglutamate synthase, putative Get druggable targets OG5_126889 All targets in OG5_126889
Plasmodium knowlesi dihydrofolate synthase/folylpolyglutamate synthase, putative Get druggable targets OG5_126889 All targets in OG5_126889
Leishmania donovani folylpolyglutamate synthetase Get druggable targets OG5_126889 All targets in OG5_126889
Trypanosoma cruzi folylpolyglutamate synthetase Get druggable targets OG5_126889 All targets in OG5_126889
Candida albicans hypothetical protein Get druggable targets OG5_126889 All targets in OG5_126889
Mycobacterium ulcerans folylpolyglutamate synthase protein FolC Get druggable targets OG5_126889 All targets in OG5_126889
Schistosoma japonicum Folylpolyglutamate synthase, mitochondrial precursor, putative Get druggable targets OG5_126889 All targets in OG5_126889
Leishmania braziliensis folylpolyglutamate synthetase Get druggable targets OG5_126889 All targets in OG5_126889
Theileria parva dihydrofolate synthase/folylpolyglutamate synthase, putative Get druggable targets OG5_126889 All targets in OG5_126889
Onchocerca volvulus Putative folylpolyglutamate synthase Get druggable targets OG5_126889 All targets in OG5_126889
Trypanosoma brucei folylpolyglutamate synthase, putative Get druggable targets OG5_126889 All targets in OG5_126889
Leishmania infantum folylpolyglutamate synthetase Get druggable targets OG5_126889 All targets in OG5_126889
Trichomonas vaginalis dihydrofolate synthase/folylpolyglutamate synthase, putative Get druggable targets OG5_126889 All targets in OG5_126889
Leishmania mexicana folylpolyglutamate synthetase Get druggable targets OG5_126889 All targets in OG5_126889
Schistosoma japonicum ko:K01930 folylpolyglutamate synthase [EC6.3.2.17], putative Get druggable targets OG5_126889 All targets in OG5_126889
Plasmodium yoelii dihydrofolate synthase/folylpolyglutamate synthase Get druggable targets OG5_126889 All targets in OG5_126889
Echinococcus granulosus folylpolyglutamate synthase, mitochondrial Get druggable targets OG5_126889 All targets in OG5_126889
Mycobacterium tuberculosis Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS) Get druggable targets OG5_126889 All targets in OG5_126889
Treponema pallidum folylpolyglutamate synthetase (folC) Get druggable targets OG5_126889 All targets in OG5_126889

By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis tumor necrosis factor receptor superfamily 0.0765 0.5 0.5
Echinococcus granulosus tumor necrosis factor receptor superfamily 0.0765 0.5 0.5
Echinococcus multilocularis TNFR CD27 30 40 95 cysteine rich region 0.0765 0.5 0.5
Schistosoma mansoni tumor necrosis factor receptor related 0.0765 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.0088 uM Inhibitory activity of the compound against hog liver Folyl polyglutamate synthetase (FPGS) ChEMBL. 1433214
Ki (binding) = 0.0088 uM Inhibitory activity of the compound against hog liver Folyl polyglutamate synthetase (FPGS) ChEMBL. 1433214
Km (binding) = 1.8 uM Kinetic constant Km of the compound for homogenous Hog Liver Folyl polyglutamate Synthetase (FPGS). ChEMBL. 1433214
Km (binding) = 1.8 uM Kinetic constant Km of the compound for homogenous Hog Liver Folyl polyglutamate Synthetase (FPGS). ChEMBL. 1433214
Ratio (binding) = 121 The ratio of Kinetic constant Vmax / Binding constant Km at homogenous Hog Liver Folyl polyglutamate Synthetase (FPGS). ChEMBL. 1433214
Vmax (binding) = 35 uM hr-1 mg-1 Kinetic constant Vmax of the compound for homogenous Hog Liver Folyl polyglutamate Synthetase (FPGS). ChEMBL. 1433214
Vmax (binding) = 35 uM hr-1 mg-1 Kinetic constant Vmax of the compound for homogenous Hog Liver Folyl polyglutamate Synthetase (FPGS). ChEMBL. 1433214

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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