Detailed information for compound 55549

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 425.438 | Formula: C21H23N5O5
  • H donors: 5 H acceptors: 6 LogP: -0.96 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCCCC(C(=O)O)NC(=O)c1ccc(cc1)OCc1ccc2c(c1)c(O)nc(n2)N
  • InChi: 1S/C21H23N5O5/c22-9-1-2-17(20(29)30)24-18(27)13-4-6-14(7-5-13)31-11-12-3-8-16-15(10-12)19(28)26-21(23)25-16/h3-8,10,17H,1-2,9,11,22H2,(H,24,27)(H,29,30)(H3,23,25,26,28)
  • InChiKey: DGBCLPLMYXTEEW-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 dihydrofolate reductase Starlite/ChEMBL References
Homo sapiens folylpolyglutamate synthase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) Get druggable targets OG5_128410 All targets in OG5_128410
Leishmania braziliensis folylpolyglutamate synthetase 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
Mycobacterium leprae PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS) 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
Brugia malayi FolC bifunctional protein Get druggable targets OG5_126889 All targets in OG5_126889
Schistosoma mansoni folylpolyglutamate synthase Get druggable targets OG5_126889 All targets in OG5_126889
Schistosoma japonicum ko:K00287 dihydrofolate reductase [EC1.5.1.3], putative Get druggable targets OG5_128410 All targets in OG5_128410
Chlamydia trachomatis dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Candida albicans hypothetical protein Get druggable targets OG5_128410 All targets in OG5_128410
Plasmodium berghei dihydrofolate synthase/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
Candida albicans dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Loa Loa (eye worm) dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Brugia malayi dihydrofolate reductase family protein Get druggable targets OG5_128410 All targets in OG5_128410
Trypanosoma cruzi folylpolyglutamate synthetase Get druggable targets OG5_126889 All targets in OG5_126889
Echinococcus granulosus dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) Get druggable targets OG5_128410 All targets in OG5_128410
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
Toxoplasma gondii bifunctional protein FolC subfamily protein Get druggable targets OG5_126889 All targets in OG5_126889
Schistosoma mansoni dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Trypanosoma brucei 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
Theileria parva dihydrofolate synthase/folylpolyglutamate synthase, putative 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
Plasmodium falciparum dihydrofolate synthase/folylpolyglutamate synthase 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
Schistosoma japonicum ko:K01930 folylpolyglutamate synthase [EC6.3.2.17], putative Get druggable targets OG5_126889 All targets in OG5_126889
Leishmania major folylpolyglutamate synthetase Get druggable targets OG5_126889 All targets in OG5_126889
Brugia malayi Dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Schistosoma japonicum Folylpolyglutamate synthase, mitochondrial precursor, putative 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
Trichomonas vaginalis 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
Schistosoma japonicum ko:K01930 folylpolyglutamate synthase [EC6.3.2.17], 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
Mycobacterium tuberculosis Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS) 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
Candida albicans hypothetical protein Get druggable targets OG5_126889 All targets in OG5_126889
Leishmania mexicana folylpolyglutamate synthetase Get druggable targets OG5_126889 All targets in OG5_126889
Neospora caninum hypothetical protein 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
Loa Loa (eye worm) FolC protein Get druggable targets OG5_126889 All targets in OG5_126889
Candida albicans dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Treponema pallidum folylpolyglutamate synthetase (folC) Get druggable targets OG5_126889 All targets in OG5_126889
Mycobacterium ulcerans dihydrofolate reductase DfrA Get druggable targets OG5_128410 All targets in OG5_128410
Echinococcus multilocularis dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Onchocerca volvulus Putative folylpolyglutamate synthase 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 multilocularis folylpolyglutamate synthase, mitochondrial Get druggable targets OG5_126889 All targets in OG5_126889

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase dihydrofolate reductase 187 aa 202 aa 29.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0208 1 1
Treponema pallidum folylpolyglutamate synthetase (folC) 0.012 0.2896 0.5
Brugia malayi Dihydrofolate reductase 0.0208 1 1
Trypanosoma brucei folylpolyglutamate synthase, putative 0.012 0.2896 0.5
Echinococcus granulosus folylpolyglutamate synthase mitochondrial 0.012 0.2896 0.2896
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0208 1 1
Loa Loa (eye worm) dihydrofolate reductase 0.0208 1 1
Loa Loa (eye worm) FolC protein 0.012 0.2896 0.2896
Trypanosoma cruzi folylpolyglutamate synthase, putative 0.012 0.2896 0.5
Echinococcus multilocularis dihydrofolate reductase 0.0208 1 1
Schistosoma mansoni folylpolyglutamate synthase 0.012 0.2896 0.2896
Trichomonas vaginalis dihydrofolate synthase/folylpolyglutamate synthase, putative 0.012 0.2896 0.5
Plasmodium vivax dihydrofolate synthase/folylpolyglutamate synthase, putative 0.012 0.2896 0.5
Chlamydia trachomatis dihydrofolate reductase 0.0208 1 0.5
Toxoplasma gondii bifunctional protein FolC subfamily protein 0.012 0.2896 0.5
Echinococcus granulosus dihydrofolate reductase 0.0208 1 1
Brugia malayi FolC bifunctional protein 0.012 0.2896 0.2896
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.012 0.2896 0.2896
Schistosoma mansoni dihydrofolate reductase 0.0208 1 1
Trypanosoma cruzi folylpolyglutamate synthetase 0.012 0.2896 0.5
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.012 0.2896 0.2896
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0208 1 1
Onchocerca volvulus Putative folylpolyglutamate synthase 0.012 0.2896 1
Leishmania major folylpolyglutamate synthetase 0.012 0.2896 0.5
Echinococcus granulosus folylpolyglutamate synthase, mitochondrial 0.012 0.2896 0.2896
Plasmodium falciparum dihydrofolate synthase/folylpolyglutamate synthase 0.012 0.2896 0.5

Activities

Activity type Activity value Assay description Source Reference
I50 (binding) = 0.53 uM Inhibition of human dihydrofolate reductase ChEMBL. 2738891
IC50 (binding) = 0.53 uM Inhibition of human dihydrofolate reductase ChEMBL. 2738891
Ki (binding) = 5.9 uM The apparent Km of compound as a substrate for partially purified mouse liver Folyl-polyglutamate synthase ChEMBL. 2738891
Ki (binding) = 5.9 uM The apparent Km of compound as a substrate for partially purified mouse liver Folyl-polyglutamate synthase ChEMBL. 2738891

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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