Detailed information for compound 1658988

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 411.598 | Formula: C22H37NO4S
  • H donors: 2 H acceptors: 4 LogP: 4 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)NS(=O)(=O)C
  • InChi: 1S/C22H37NO4S/c1-21-10-8-15(23-28(3,26)27)12-14(21)4-5-16-17-6-7-19(20(25)13-24)22(17,2)11-9-18(16)21/h14-19,23-24H,4-13H2,1-3H3/t14-,15-,16-,17-,18-,19+,21-,22-/m0/s1
  • InChiKey: NYKVWUZHTBBSKW-QNEXQYMPSA-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 glucose-6-phosphate dehydrogenase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans likely glucose-6-phosphate dehydrogenase similar to S. cerevisiae ZWF1 (YNL241C) 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
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
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 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
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
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 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 6-phosphogluconolactonase, putative 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
Chlamydia trachomatis glucose-6-phosphate 1-dehydrogenase 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
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
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 congolense glucose-6-phosphate 1-dehydrogenase, putative 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
Echinococcus granulosus glucose 6 phosphate 1 dehydrogenase 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
Treponema pallidum 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
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase glucose-6-phosphate dehydrogenase 545 aa 495 aa 39.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis glucose 6 phosphate 1 dehydrogenase 0.015 0.5606 0.8677
Brugia malayi Pre-SET motif family protein 0.0201 0.8449 1
Mycobacterium tuberculosis Probable glucose-6-phosphate 1-dehydrogenase Zwf2 (G6PD) 0.0052 0.013 0.5
Brugia malayi glucose-6-phosphate dehydrogenase 0.015 0.5606 0.636
Trichomonas vaginalis set domain proteins, putative 0.0229 1 1
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0639 0.0988
Plasmodium falciparum glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 0.015 0.5606 0.5
Giardia lamblia Glucose-6-phosphate 1-dehydrogenase 0.015 0.5606 0.5
Trypanosoma brucei glucose-6-phosphate 1-dehydrogenase 0.015 0.5606 0.5
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.008 0.1677 0.5
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.015 0.5606 1
Loa Loa (eye worm) hypothetical protein 0.0091 0.2306 0.2134
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0091 0.2306 0.3612
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.008 0.1677 0.5
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0639 0.0988
Treponema pallidum glucose-6-phosphate 1-dehydrogenase 0.015 0.5606 0.5
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0639 0.0988
Schistosoma mansoni glucose-6-phosphate 1-dehydrogenase 0.015 0.5606 0.8808
Echinococcus granulosus geminin 0.0164 0.6363 1
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0639 0.0988
Plasmodium vivax glucose-6-phosphate 1-dehydrogenase, putative 0.015 0.5606 0.5
Chlamydia trachomatis glucose-6-phosphate 1-dehydrogenase 0.015 0.5606 0.5
Loa Loa (eye worm) hypothetical protein 0.008 0.1677 0.1329
Loa Loa (eye worm) glucose-6-phosphate dehydrogenase 0.015 0.5606 0.636
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0639 0.0988
Schistosoma mansoni hypothetical protein 0.0164 0.6363 1
Schistosoma mansoni hypothetical protein 0.0164 0.6363 1
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.015 0.5606 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0201 0.8449 1
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.015 0.5606 1
Onchocerca volvulus 0.0091 0.2306 0.0413
Echinococcus granulosus glucose 6 phosphate 1 dehydrogenase 0.015 0.5606 0.8677
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0091 0.2306 0.3612
Echinococcus multilocularis geminin 0.0164 0.6363 1
Leishmania major glucose-6-phosphate 1-dehydrogenase, putative 0.015 0.5606 0.5
Loa Loa (eye worm) hypothetical protein 0.0091 0.2306 0.2134
Brugia malayi Trypsin family protein 0.0091 0.2306 0.2134

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.8 uM Inhibition of human recombinant N-terminal His tagged G6PD expressed in Escherichia coli JM109 (DE3) cells assessed as production of NADPH after 30 mins by Amplite fluorimetric assay ChEMBL. 22506561
IC50 (binding) = 35.2 uM Inhibition of G6PD in HEK293T cells assessed as accumulation of 6-phosphogluconate after 5 hrs by LC-MS/MS analysis using 6-aminonicotinamide ChEMBL. 22506561
permeability (ADMET) = 17.4 ucm/s Permeability of the compound from apical to basolateral side of human Caco2 cells ChEMBL. 22506561

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.