Detailed information for compound 420668

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 306.362 | Formula: C18H18N4O
  • H donors: 1 H acceptors: 1 LogP: 2.93 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC/C(=N/Nc1nc2ccccc2c(=O)n1c1ccccc1)/C
  • InChi: 1S/C18H18N4O/c1-3-13(2)20-21-18-19-16-12-8-7-11-15(16)17(23)22(18)14-9-5-4-6-10-14/h4-12H,3H2,1-2H3,(H,19,21)/b20-13+
  • InChiKey: UYKSCORIRCDIOM-DEDYPNTBSA-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 glutathione reductase Curated by TDR Targets References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Toxoplasma gondii thioredoxin reductase 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
Loa Loa (eye worm) 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
Schistosoma japonicum ko:K00384 thioredoxin reductase (NADPH) [EC1.8.1.9], putative 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
Cryptosporidium hominis thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania braziliensis trypanothione reductase 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
Brugia malayi glutathione 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
Cryptosporidium parvum thioredoxin reductase 1 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 vivax glutathione reductase, putative 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 yoelii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium falciparum thioredoxin 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
Neospora caninum Glutathione reductase, related Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi Thioredoxin reductase 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
Babesia bovis thiodoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania major trypanothione reductase 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
Trypanosoma congolense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium falciparum glutathione 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
Plasmodium vivax thioredoxin reductase, putative 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 knowlesi glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei trypanothione reductase 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 cruzi trypanothione reductase, putative 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
Neospora caninum MGC84926 protein, related 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast glutathione reductase 500 aa 561 aa 24.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium vivax thioredoxin reductase, putative 0.0076 1 1
Plasmodium falciparum thioredoxin reductase 0.0076 1 1
Loa Loa (eye worm) glutathione reductase 0.0076 1 0.5
Trypanosoma brucei trypanothione reductase 0.0076 1 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0076 1 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0026 0.1234 0.5
Trichomonas vaginalis glutathione reductase, putative 0.0026 0.1234 0.5
Plasmodium vivax glutathione reductase, putative 0.0076 1 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0026 0.1234 0.5
Trypanosoma cruzi trypanothione reductase, putative 0.0076 1 1
Trichomonas vaginalis mercuric reductase, putative 0.0026 0.1234 0.5
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0026 0.1234 0.5
Treponema pallidum NADH oxidase 0.0026 0.1234 0.5
Echinococcus granulosus thioredoxin glutathione reductase 0.0076 1 1
Leishmania major trypanothione reductase 0.0076 1 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0026 0.1234 0.5
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0026 0.1234 0.5
Loa Loa (eye worm) thioredoxin reductase 0.0076 1 0.5
Brugia malayi Thioredoxin reductase 0.0076 1 1
Plasmodium falciparum glutathione reductase 0.0076 1 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0026 0.1234 0.5
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0026 0.1234 0.1234
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0076 1 1
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0026 0.1234 0.5
Giardia lamblia NADH oxidase lateral transfer candidate 0.0026 0.1234 0.5
Toxoplasma gondii thioredoxin reductase 0.0076 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 26 % Anti-inflammatory activity against carrageeenen-induced paw oedema rat model at 10 mg/kg after 3 hrs ChEMBL. 17079148
Activity (functional) = 31 % Analgesic activity in Wistar Albino mouse at 10 mg/kg, po after 3 hrs by tail-flick technique ChEMBL. 17079148
Activity (functional) = 31 % Analgesic activity in Wistar Albino mouse at 10 mg/kg, po after 3 hrs by tail-flick technique ChEMBL. 17079148
Activity (functional) = 32 % Anti-inflammatory activity against carrageeenen-induced paw oedema rat model at 10 mg/kg after 30 mins ChEMBL. 17079148
Activity (functional) = 36 % Anti-inflammatory activity against carrageeenen-induced paw oedema rat model at 10 mg/kg after 1 hr ChEMBL. 17079148
Activity (functional) = 36 % Anti-inflammatory activity against carrageeenen-induced paw oedema rat model at 20 mg/kg after 3 hrs ChEMBL. 17079148
Activity (functional) = 37 % Anti-inflammatory activity against carrageeenen-induced paw oedema rat model at 10 mg/kg after 2 hrs ChEMBL. 17079148
Activity (functional) = 38 % Anti-inflammatory activity against carrageeenen-induced paw oedema rat model at 20 mg/kg after 30 min ChEMBL. 17079148
Activity (functional) = 41 % Analgesic activity in Wistar Albino mouse at 10 mg/kg, po after 30 mins by tail-flick technique ChEMBL. 17079148
Activity (functional) = 41 % Analgesic activity in Wistar Albino mouse at 10 mg/kg, po after 30 mins by tail-flick technique ChEMBL. 17079148
Activity (functional) = 42 % Analgesic activity in Wistar Albino mouse at 20 mg/kg, po after 3 hrs by tail-flick technique ChEMBL. 17079148
Activity (functional) = 42 % Analgesic activity in Wistar Albino mouse at 20 mg/kg, po after 3 hrs by tail-flick technique ChEMBL. 17079148
Activity (functional) = 43 % Analgesic activity in Wistar Albino mouse at 10 mg/kg, po after 1 hr by tail-flick technique ChEMBL. 17079148
Activity (functional) = 43 % Analgesic activity in Wistar Albino mouse at 10 mg/kg, po after 1 hr by tail-flick technique ChEMBL. 17079148
Activity (functional) = 45 % Anti-inflammatory activity against carrageeenen-induced paw oedema rat model at 20 mg/kg after 1 hr ChEMBL. 17079148
Activity (functional) = 47 % Anti-inflammatory activity against carrageeenen-induced paw oedema rat model at 20 mg/kg after 2 hrs ChEMBL. 17079148
Activity (functional) = 50 % Analgesic activity in Wistar Albino mouse at 10 mg/kg, po after 2 hrs by tail-flick technique ChEMBL. 17079148
Activity (functional) = 50 % Analgesic activity in Wistar Albino mouse at 10 mg/kg, po after 2 hrs by tail-flick technique ChEMBL. 17079148
Activity (functional) = 55 % Analgesic activity in Wistar Albino mouse at 20 mg/kg, po after 30 mins by tail-flick technique ChEMBL. 17079148
Activity (functional) = 55 % Analgesic activity in Wistar Albino mouse at 20 mg/kg, po after 30 mins by tail-flick technique ChEMBL. 17079148
Activity (functional) = 59 % Analgesic activity in Wistar Albino mouse at 20 mg/kg, po after 1 hr by tail-flick technique ChEMBL. 17079148
Activity (functional) = 59 % Analgesic activity in Wistar Albino mouse at 20 mg/kg, po after 1 hr by tail-flick technique ChEMBL. 17079148
Activity (functional) = 61 % Analgesic activity in Wistar Albino mouse at 20 mg/kg, po after 2 hrs by tail-flick technique ChEMBL. 17079148
Activity (functional) = 61 % Analgesic activity in Wistar Albino mouse at 20 mg/kg, po after 2 hrs by tail-flick technique ChEMBL. 17079148

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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