Detailed information for compound 421635

Basic information

Technical information
  • TDR Targets ID: 421635
  • Name: 112501-43-6
  • MW: 295.289 | Formula: C17H13NO4
  • H donors: 2 H acceptors: 2 LogP: 2.92 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1c(O)c(OC)c2c3c1c1ccccc1cc3[nH]c2=O
  • InChi: 1S/C17H13NO4/c1-21-15-11-9-6-4-3-5-8(9)7-10-12(11)13(17(20)18-10)16(22-2)14(15)19/h3-7,19H,1-2H3,(H,18,20)
  • InChiKey: UQUSUGQKCAHMQJ-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
Trypanosoma cruzi trypanothione reductase, putative Curated by TDR Targets References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium falciparum thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Toxoplasma gondii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania donovani trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium knowlesi thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum ko:K00384 thioredoxin reductase (NADPH) [EC1.8.1.9], putative Get druggable targets OG5_126785 All targets in OG5_126785
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus multilocularis thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Neospora caninum MGC84926 protein, related Get druggable targets OG5_126785 All targets in OG5_126785
Neospora caninum Glutathione reductase, related Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus granulosus thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium hominis thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium falciparum glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Theileria parva thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Babesia bovis thiodoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania infantum trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma congolense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania braziliensis trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania mexicana trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania major trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi Thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium vivax thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei gambiense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma cruzi trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium knowlesi glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium parvum thioredoxin reductase 1 Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium vivax glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast trypanothione reductase, putative 492 aa 548 aa 21.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis type I geranylgeranyltransferase beta subunit, putative 0.0111 0.3551 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0076 0.1787 0.1751
Toxoplasma gondii thioredoxin reductase 0.0076 0.1787 0.4971
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein 0.0111 0.3551 1
Mycobacterium tuberculosis Halimadienyl diphosphate synthase 0.0122 0.4094 1
Schistosoma mansoni protein farnesyltransferase subunit beta 0.0111 0.3551 0.3523
Entamoeba histolytica protein farnesyltransferase beta subunit, putative 0.0111 0.3551 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0041 0.0044 0.0123
Trypanosoma cruzi protein farnesyltransferase, putative 0.0111 0.3551 0.8661
Brugia malayi glutathione reductase 0.0076 0.1787 0.1751
Trypanosoma brucei lanosterol synthase 0.0122 0.4094 1
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.0111 0.3551 1
Onchocerca volvulus 0.0041 0.0044 0.5
Trichomonas vaginalis geranylgeranyl transferase type beta subunit, putative 0.0111 0.3551 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0041 0.0044 0.0123
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0111 0.3551 1
Leishmania major trypanothione reductase 0.0076 0.1787 0.4971
Trypanosoma cruzi protein farnesyltransferase, putative 0.0111 0.3551 0.8661
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0111 0.3551 1
Loa Loa (eye worm) thioredoxin reductase 0.0076 0.1787 0.1751
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.0111 0.3551 0.3523
Plasmodium vivax glutathione reductase, putative 0.0076 0.1787 0.4971
Loa Loa (eye worm) hypothetical protein 0.0127 0.4359 0.4334
Plasmodium falciparum thioredoxin reductase 0.0076 0.1787 0.4971
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.024 1 1
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0127 0.4359 0.4334
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.0111 0.3551 0.3523
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0063 0.1116 0.1077
Plasmodium falciparum glutathione reductase 0.0076 0.1787 0.4971
Loa Loa (eye worm) hypothetical protein 0.024 1 1
Trypanosoma cruzi trypanothione reductase, putative 0.0076 0.1787 0.4305
Plasmodium vivax farnesyltransferase beta subunit, putative 0.0111 0.3551 1
Schistosoma mansoni peptidylglycine monooxygenase 0.0127 0.4359 0.4334
Leishmania major farnesyltransferase beta subunit 0.0111 0.3551 1
Schistosoma mansoni peptidyl-glycine monooxygenase 0.024 1 1
Plasmodium vivax thioredoxin reductase, putative 0.0076 0.1787 0.4971
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0041 0.0044 0.0123
Trypanosoma brucei trypanothione reductase 0.0076 0.1787 0.4305
Trypanosoma cruzi lanosterol synthase, putative 0.0122 0.4094 1
Trypanosoma cruzi lanosterol synthase, putative 0.0122 0.4094 1
Giardia lamblia Prenyltransferase 0.0111 0.3551 1
Echinococcus granulosus protein farnesyltransferase subunit beta 0.0111 0.3551 0.3523
Leishmania major lanosterol synthase, putative 0.0092 0.2579 0.7229
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.024 1 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0041 0.0044 0.0123
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0111 0.3551 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0076 0.1787 0.1751
Plasmodium falciparum protein farnesyltransferase subunit beta 0.0111 0.3551 1
Plasmodium vivax conserved Plasmodium protein, unknown function 0.0081 0.2037 0.5683
Brugia malayi Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein 0.0065 0.1212 0.1173
Loa Loa (eye worm) glutathione reductase 0.0076 0.1787 0.1751
Echinococcus multilocularis protein farnesyltransferase subunit beta 0.0111 0.3551 0.3523
Schistosoma mansoni dopamine-beta-monooxygenase 0.0127 0.4359 0.4334
Trypanosoma brucei protein farnesyltransferase beta subunit 0.0111 0.3551 0.8661
Brugia malayi Thioredoxin reductase 0.0076 0.1787 0.1751

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) = 24.7 uM Cytotoxicity against BALB/c mouse spleen cells ChEMBL. 17081761
IC50 (functional) = 3.96 uM Inhibition of LPS-induced BALB/c mouse B cell proliferation ChEMBL. 17081761
IC50 (functional) = 10 uM Inhibition of ConA-induced BALB/c mouse T cell proliferation ChEMBL. 17081761
Ratio CC50/IC50 (functional) = 2 Selectivity index, ratio of CC50 for BALB/c mouse spleen cells to IC50 for BALB/c mouse T cells ChEMBL. 17081761
Ratio CC50/IC50 (functional) = 6 Selectivity index, ratio of CC50 for BALB/c mouse T cells to IC50 for BALB/c mouse B cells ChEMBL. 17081761

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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