Detailed information for compound 1546696

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 468.502 | Formula: C24H28N4O6
  • H donors: 2 H acceptors: 2 LogP: 2.92 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(NCCCn2ccc(nc2=O)NC(=O)OCc2ccccc2)cc(c1OC)OC
  • InChi: 1S/C24H28N4O6/c1-31-19-14-18(15-20(32-2)22(19)33-3)25-11-7-12-28-13-10-21(26-23(28)29)27-24(30)34-16-17-8-5-4-6-9-17/h4-6,8-10,13-15,25H,7,11-12,16H2,1-3H3,(H,26,27,29,30)
  • InChiKey: MBDOFGFXXCRWDQ-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
Plasmodium berghei glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase, putative Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Probable glucose-6-phosphate 1-dehydrogenase Zwf2 (G6PD) Get druggable targets OG5_127121 All targets in OG5_127121
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative Get druggable targets OG5_127121 All targets in OG5_127121
Giardia lamblia Glucose-6-phosphate 1-dehydrogenase Get druggable targets OG5_127121 All targets in OG5_127121
Trypanosoma brucei glucose-6-phosphate 1-dehydrogenase Get druggable targets OG5_127121 All targets in OG5_127121
Neospora caninum Glucose-6-phosphate 1-dehydrogenase (EC 1.1.1.49), related Get druggable targets OG5_127121 All targets in OG5_127121
Treponema pallidum glucose-6-phosphate 1-dehydrogenase Get druggable targets OG5_127121 All targets in OG5_127121
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase Get druggable targets OG5_127121 All targets in OG5_127121
Leishmania infantum glucose-6-phosphate 1-dehydrogenase, putative Get druggable targets OG5_127121 All targets in OG5_127121
Plasmodium knowlesi glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase, putative Get druggable targets OG5_127121 All targets in OG5_127121
Echinococcus multilocularis glucose 6 phosphate 1 dehydrogenase Get druggable targets OG5_127121 All targets in OG5_127121
Schistosoma mansoni glucose-6-phosphate 1-dehydrogenase Get druggable targets OG5_127121 All targets in OG5_127121
Plasmodium yoelii Glucose-6-phosphate dehydrogenase, putative Get druggable targets OG5_127121 All targets in OG5_127121
Trypanosoma congolense glucose-6-phosphate 1-dehydrogenase, putative Get druggable targets OG5_127121 All targets in OG5_127121
Echinococcus granulosus glucose 6 phosphate 1 dehydrogenase Get druggable targets OG5_127121 All targets in OG5_127121
Leishmania donovani glucose-6-phosphate 1-dehydrogenase, putative Get druggable targets OG5_127121 All targets in OG5_127121
Candida albicans likely glucose-6-phosphate dehydrogenase similar to S. cerevisiae ZWF1 (YNL241C) Get druggable targets OG5_127121 All targets in OG5_127121
Loa Loa (eye worm) glucose-6-phosphate dehydrogenase Get druggable targets OG5_127121 All targets in OG5_127121
Brugia malayi glucose-6-phosphate dehydrogenase Get druggable targets OG5_127121 All targets in OG5_127121
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase Get druggable targets OG5_127121 All targets in OG5_127121
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative Get druggable targets OG5_127121 All targets in OG5_127121
Leishmania mexicana glucose-6-phosphate dehydrogenase Get druggable targets OG5_127121 All targets in OG5_127121
Plasmodium vivax glucose-6-phosphate 1-dehydrogenase, putative Get druggable targets OG5_127121 All targets in OG5_127121
Leishmania braziliensis glucose-6-phosphate 1-dehydrogenase, putative Get druggable targets OG5_127121 All targets in OG5_127121
Candida albicans likely glucose-6-phosphate dehydrogenase similar to S. cerevisiae ZWF1 (YNL241C) Get druggable targets OG5_127121 All targets in OG5_127121
Plasmodium berghei glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase, putative Get druggable targets OG5_127121 All targets in OG5_127121
Babesia bovis glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase Get druggable targets OG5_127121 All targets in OG5_127121
Schistosoma japonicum ko:K00036 glucose-6-phosphate 1-dehydrogenase [EC1.1.1.49], putative Get druggable targets OG5_127121 All targets in OG5_127121
Plasmodium falciparum glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase Get druggable targets OG5_127121 All targets in OG5_127121
Theileria parva glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase, putative Get druggable targets OG5_127121 All targets in OG5_127121
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative Get druggable targets OG5_127121 All targets in OG5_127121
Chlamydia trachomatis glucose-6-phosphate 1-dehydrogenase Get druggable targets OG5_127121 All targets in OG5_127121
Neospora caninum Glucose-6-phosphate 1-dehydrogenase (EC 1.1.1.49), related Get druggable targets OG5_127121 All targets in OG5_127121
Trypanosoma brucei gambiense glucose-6-phosphate 1-dehydrogenase, putative Get druggable targets OG5_127121 All targets in OG5_127121
Leishmania major glucose-6-phosphate 1-dehydrogenase, putative Get druggable targets OG5_127121 All targets in OG5_127121
Trichomonas vaginalis 6-phosphogluconolactonase, putative Get druggable targets OG5_127121 All targets in OG5_127121

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
Brugia malayi glucose-6-phosphate dehydrogenase 0.0113 0.6542 1
Schistosoma mansoni cpg binding protein 0.0032 0.1665 0.1665
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0123 0.7148 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0303 0.0113
Loa Loa (eye worm) CXXC zinc finger family protein 0.003 0.1562 0.2018
Leishmania major glucose-6-phosphate 1-dehydrogenase, putative 0.0113 0.6542 1
Loa Loa (eye worm) glucose-6-phosphate dehydrogenase 0.0113 0.6542 1
Trypanosoma cruzi Glucose-6-phosphate dehydrogenase, putative 0.0036 0.1928 0.2555
Echinococcus granulosus 6 phosphogluconolactonase 0.001 0.0344 0.0156
Echinococcus granulosus cpg binding protein 0.0032 0.1665 0.1503
Trichomonas vaginalis 6-phosphogluconolactonase, putative 0.0123 0.7148 1
Chlamydia trachomatis glucose-6-phosphate 1-dehydrogenase 0.0113 0.6542 1
Entamoeba histolytica glucosamine-6-phosphate isomerase, putative 0.001 0.0344 0.5
Mycobacterium tuberculosis Probable glucose-6-phosphate 1-dehydrogenase Zwf2 (G6PD) 0.0039 0.2099 0.5
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0074 0.4182 0.2502
Brugia malayi CXXC zinc finger family protein 0.003 0.1562 0.2027
Plasmodium falciparum glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 0.0123 0.7148 1
Schistosoma mansoni glucosamine-6-phosphate isomerase 0.001 0.0344 0.0344
Plasmodium vivax glucose-6-phosphate 1-dehydrogenase, putative 0.0123 0.7148 0.5
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0123 0.7148 1
Schistosoma mansoni hypothetical protein 0.017 1 1
Treponema pallidum glucose-6-phosphate 1-dehydrogenase 0.0113 0.6542 1
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.0113 0.6542 1
Onchocerca volvulus 0.003 0.1562 0.5
Echinococcus granulosus glucose 6 phosphate 1 dehydrogenase 0.0113 0.6542 0.6475
Schistosoma mansoni 6-phosphogluconolactonase 0.001 0.0344 0.0344
Mycobacterium leprae Probable 6-phosphogluconolactonase DevB (6PGL) 0.001 0.0344 0.5
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.0074 0.4182 0.6192
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0191 0.0191
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0123 0.7148 1
Echinococcus multilocularis geminin 0.017 1 1
Echinococcus multilocularis 6 phosphogluconolactonase 0.001 0.0344 0.0156
Schistosoma mansoni glucose-6-phosphate 1-dehydrogenase 0.0113 0.6542 0.6542
Schistosoma mansoni hypothetical protein 0.017 1 1
Loa Loa (eye worm) 6-phosphogluconolactonase 0.001 0.0344 0.0067
Echinococcus multilocularis glucose 6 phosphate 1 dehydrogenase 0.0113 0.6542 0.6475
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0064 0.3605 0.3605
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.0037 0.1993 0.266
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.001 0.0344 0.0275
Echinococcus multilocularis cpg binding protein 0.0032 0.1665 0.1503
Schistosoma mansoni cpg binding protein 0.003 0.1562 0.1562
Schistosoma mansoni 6-phosphogluconolactonase 0.001 0.0344 0.0344
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.0113 0.6542 1
Brugia malayi 6-phosphogluconolactonase family protein 0.001 0.0344 0.0078
Giardia lamblia Glucose-6-phosphate 1-dehydrogenase 0.0123 0.7148 1
Trypanosoma brucei glucose-6-phosphate 1-dehydrogenase 0.0113 0.6542 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0303 0.0113
Schistosoma mansoni cpg binding protein 0.0032 0.1665 0.1665

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 17.6 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696] ChEMBL. No reference
IC50 (functional) > 80 uM PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696] ChEMBL. No reference
IC50 (functional) > 80 uM PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696] ChEMBL. No reference
IC50 (functional) > 80 uM PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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