Detailed information for compound 1681633

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 439.546 | Formula: C24H26FN3O2S
  • H donors: 2 H acceptors: 2 LogP: 4.4 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCN1CCCC1CNC(=O)c1ccc2c(c1)[nH]c(=O)/c(=C/c1ccccc1F)/s2
  • InChi: 1S/C24H26FN3O2S/c1-2-11-28-12-5-7-18(28)15-26-23(29)17-9-10-21-20(13-17)27-24(30)22(31-21)14-16-6-3-4-8-19(16)25/h3-4,6,8-10,13-14,18H,2,5,7,11-12,15H2,1H3,(H,26,29)(H,27,30)/b22-14-
  • InChiKey: FZSWPUOTMIRFQO-HMAPJEAMSA-N  


Substructure search Similarity search

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 falciparum Glucose-6-phosphate 1-dehydrogenase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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
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
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
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
Mycobacterium tuberculosis Probable glucose-6-phosphate 1-dehydrogenase Zwf2 (G6PD) 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 glucose-6-phosphate 1-dehydrogenase 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
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
Leishmania major glucose-6-phosphate 1-dehydrogenase, putative 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
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
Plasmodium vivax 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
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
Babesia bovis glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 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
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 GTP binding nuclear protein Ran 0.0048 0.0521 0.0521
Loa Loa (eye worm) hypothetical protein 0.0065 0.0773 0.0773
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0299 0.0299
Mycobacterium tuberculosis Probable glucose-6-phosphate 1-dehydrogenase Zwf2 (G6PD) 0.0087 0.1103 1
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0165 0.2237 0.6122
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0029 0.0252 0.069
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.0252 0.352 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0299 0.0299
Leishmania major importin beta-1 subunit, putative 0.0053 0.0593 0.1684
Schistosoma mansoni ran 0.0048 0.0521 0.0521
Loa Loa (eye worm) hypothetical protein 0.0033 0.0299 0.0299
Schistosoma mansoni hypothetical protein 0.0694 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.0795 0.0795
Echinococcus granulosus muscleblind protein 0.0163 0.2218 0.2218
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0086 0.1075 0.2943
Trypanosoma brucei glucose-6-phosphate 1-dehydrogenase 0.0252 0.352 1
Trypanosoma cruzi importin beta-1 subunit, putative 0.0053 0.0593 0.0238
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0086 0.1075 0.1075
Toxoplasma gondii hypothetical protein 0.0029 0.0252 0.069
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0086 0.1075 0.5
Brugia malayi Muscleblind-like protein 0.0163 0.2218 0.63
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0033 0.0299 0.0818
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0048 0.0521 0.1427
Echinococcus multilocularis muscleblind protein 1 0.0163 0.2218 0.2218
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0086 0.1075 0.2518
Giardia lamblia Glucose-6-phosphate 1-dehydrogenase 0.0261 0.3654 1
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0261 0.3654 1
Echinococcus granulosus GTP binding nuclear protein Ran 0.0048 0.0521 0.0521
Toxoplasma gondii HEAT repeat-containing protein 0.0065 0.0773 0.2116
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0086 0.1075 0.2943
Echinococcus granulosus importin subunit beta 1 0.0065 0.0773 0.0773
Entamoeba histolytica hypothetical protein 0.0053 0.0593 1
Schistosoma mansoni ran 0.0048 0.0521 0.0521
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0299 0.0299
Plasmodium vivax importin-beta 2, putative 0.0065 0.0773 0.2116
Schistosoma mansoni hypothetical protein 0.0196 0.2703 0.2703
Loa Loa (eye worm) hypothetical protein 0.0086 0.1075 0.1075
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0033 0.0299 0.0299
Echinococcus granulosus histone lysine methyltransferase setb 0.0033 0.0299 0.0299
Schistosoma mansoni importin beta-1 0.0065 0.0773 0.0773
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0066 0.0795 0.0795
Brugia malayi Importin beta-1 subunit 0.0065 0.0773 0.2197
Brugia malayi RNA, U transporter 1 0.0185 0.2531 0.7191
Plasmodium falciparum glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 0.0261 0.3654 1
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0048 0.0521 0.1427
Schistosoma mansoni peptidase Clp (S14 family) 0.0086 0.1075 0.1075
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0048 0.0521 0.1427
Trichomonas vaginalis importin beta-1, putative 0.0053 0.0593 0.1623
Toxoplasma gondii aldehyde dehydrogenase 0.0066 0.0795 0.2175
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0066 0.0795 0.2257
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0086 0.1075 0.2943
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0086 0.1075 1
Schistosoma mansoni hypothetical protein 0.0196 0.2703 0.2703
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0029 0.0252 0.069
Echinococcus multilocularis muscleblind protein 0.0163 0.2218 0.2218
Onchocerca volvulus 0.0259 0.3623 1
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0086 0.1075 0.1075
Schistosoma mansoni glucose-6-phosphate 1-dehydrogenase 0.0252 0.352 0.352
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0261 0.3654 1
Loa Loa (eye worm) hypothetical protein 0.0163 0.2218 0.2218
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0228 0.3161 0.3161
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0053 0.0593 0.1623
Echinococcus multilocularis geminin 0.0196 0.2703 0.2703
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0066 0.0795 0.0795
Brugia malayi Pre-SET motif family protein 0.0033 0.0299 0.0849
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0048 0.0521 0.0521
Trypanosoma brucei importin beta-1 subunit, putative 0.0065 0.0773 0.2197
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.0795 0.0795
Loa Loa (eye worm) hypothetical protein 0.0163 0.2218 0.2218
Echinococcus multilocularis snurportin 1 0.0694 1 1
Plasmodium vivax glucose-6-phosphate 1-dehydrogenase, putative 0.0261 0.3654 1
Echinococcus multilocularis importin subunit beta 1 0.0065 0.0773 0.0773
Echinococcus multilocularis peptidase Clp (S14 family) 0.0056 0.0643 0.0643
Trypanosoma brucei importin beta-1 subunit, putative 0.0065 0.0773 0.2197
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0031 0.0281 0.0281
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0086 0.1075 0.2943
Leishmania major GTP-binding protein, putative 0.0048 0.0521 0.1481
Treponema pallidum glucose-6-phosphate 1-dehydrogenase 0.0252 0.352 1
Leishmania major glucose-6-phosphate 1-dehydrogenase, putative 0.0252 0.352 1
Chlamydia trachomatis glucose-6-phosphate 1-dehydrogenase 0.0252 0.352 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0066 0.0795 0.3297
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0694 1 1
Brugia malayi glucose-6-phosphate dehydrogenase 0.0252 0.352 1
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.0084 0.1046 0.1749
Brugia malayi Probable ClpP-like protease 0.0086 0.1075 0.3054
Entamoeba histolytica Ran family GTPase 0.0048 0.0521 0.8795
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0048 0.0521 0.1481
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0086 0.1075 0.103
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0261 0.3654 1
Echinococcus granulosus peptidase Clp S14 family 0.0056 0.0643 0.0643
Brugia malayi Pre-SET motif family protein 0.0228 0.3161 0.898
Trypanosoma cruzi Glucose-6-phosphate dehydrogenase, putative 0.0081 0.101 0.163
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.0252 0.352 1
Trichomonas vaginalis set domain proteins, putative 0.0259 0.3623 0.9915
Echinococcus granulosus geminin 0.0196 0.2703 0.2703
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0056 0.0643 0.4744
Trichomonas vaginalis 6-phosphogluconolactonase, putative 0.0261 0.3654 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0033 0.0299 0.0299
Loa Loa (eye worm) glucose-6-phosphate dehydrogenase 0.0252 0.352 0.352
Echinococcus granulosus glucose 6 phosphate 1 dehydrogenase 0.0252 0.352 0.352
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0053 0.0593 0.1623
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.0165 0.2237 0.529
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0048 0.0521 0.1481
Plasmodium falciparum importin beta, putative 0.0065 0.0773 0.2116
Trichomonas vaginalis ran, putative 0.0048 0.0521 0.1427
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0033 0.0299 0.0299
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0086 0.1075 0.103
Plasmodium vivax SET domain protein, putative 0.0033 0.0299 0.0818
Echinococcus multilocularis glucose 6 phosphate 1 dehydrogenase 0.0252 0.352 0.352

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.1 uM Inhibition of Plasmodium falciparum glucose-6-phosphate dehydrogenase after 2 hrs by resazurin/diaphorasecoupled assay ChEMBL. 22813531
IC50 (binding) = 4 uM Inhibition of Plasmodium falciparum glucose-6-phosphate dehydrogenase after 45 mins by orthogonal assay ChEMBL. 22813531
IC50 (binding) > 80 uM Inhibition of human glucose-6-phosphate dehydrogenase after 90 mins by resazurin/diaphorasecoupled assay ChEMBL. 22813531

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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