Detailed information for compound 420623

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 261.276 | Formula: C13H15N3O3
  • H donors: 3 H acceptors: 3 LogP: 0.53 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCCNC(=O)c1c(O)c2ccccc2n(c1=O)C
  • InChi: 1S/C13H15N3O3/c1-16-9-5-3-2-4-8(9)11(17)10(13(16)19)12(18)15-7-6-14/h2-5,17H,6-7,14H2,1H3,(H,15,18)
  • InChiKey: RESVVMIXGGSZPE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 granulosus nuclear receptor subfamily 1 group D 0.0013 0.0237 0.032
Loa Loa (eye worm) hypothetical protein 0.0027 0.089 0.09
Trichomonas vaginalis set domain proteins, putative 0.0211 1 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0077 0.3373 0.8837
Brugia malayi MH1 domain containing protein 0.0009 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.0018 0.0473 0.0472
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0018 0.0473 0.0484
Echinococcus multilocularis ecdysone induced protein 78C 0.0018 0.0473 0.0656
Plasmodium falciparum glutathione reductase 0.0034 0.1241 1
Brugia malayi ecdysteroid receptor 0.0172 0.8061 0.8252
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0018 0.0473 0.0484
Brugia malayi Pre-SET motif family protein 0.0185 0.8735 0.8942
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0018 0.0473 0.0484
Loa Loa (eye worm) glutathione reductase 0.0034 0.1241 0.126
Brugia malayi MH1 domain containing protein 0.0009 0.0012 0.0012
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0018 0.0473 0.0484
Brugia malayi Nuclear hormone receptor-like 1 0.0013 0.0237 0.0242
Brugia malayi Pre-SET motif family protein 0.0027 0.089 0.0911
Schistosoma mansoni steroid hormone receptor ad4bp 0.0018 0.0473 0.0656
Brugia malayi hypothetical protein 0.0013 0.0237 0.0242
Brugia malayi nuclear receptor RXR 0.0013 0.0237 0.0242
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0026 0.0842 0.1182
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0018 0.0473 0.0656
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0018 0.0473 0.0656
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0013 0.0237 0.0231
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0027 0.089 0.1251
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0013 0.0237 0.032
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0027 0.089 0.1251
Schistosoma mansoni RAR-like nuclear receptor 0.0018 0.0473 0.0656
Echinococcus granulosus ecdysone induced protein 78C 0.0018 0.0473 0.0656
Brugia malayi hypothetical protein 0.0013 0.0237 0.0242
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0077 0.3373 0.8837
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0018 0.0473 0.0656
Plasmodium vivax thioredoxin reductase, putative 0.0034 0.1241 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0027 0.089 0.1251
Loa Loa (eye worm) hypothetical protein 0.0018 0.0473 0.0472
Echinococcus multilocularis thioredoxin glutathione reductase 0.0034 0.1263 0.1782
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0018 0.0473 0.0656
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0054 0.2248 0.3185
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0077 0.3373 0.8837
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0018 0.0473 0.0656
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0018 0.0473 0.0472
Trypanosoma cruzi trypanothione reductase, putative 0.0034 0.1241 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0473 0.0472
Loa Loa (eye worm) hypothetical protein 0.0013 0.0237 0.0231
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0085 0.3797 1
Brugia malayi Thioredoxin reductase 0.0034 0.1241 0.127
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0018 0.0473 0.0472
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0027 0.089 0.1251
Brugia malayi MH2 domain containing protein 0.0009 0.0012 0.0012
Schistosoma mansoni hypothetical protein 0.0151 0.7033 1
Schistosoma mansoni thyroid hormone receptor 0.0018 0.0473 0.0656
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0027 0.089 0.3517
Brugia malayi nuclear hormone receptor 0.0018 0.0473 0.0484
Loa Loa (eye worm) hypothetical protein 0.0172 0.8061 0.825
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0077 0.3373 0.8837
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0018 0.0473 0.0484
Echinococcus multilocularis geminin 0.0151 0.7033 1
Schistosoma mansoni nuclear hormone receptor 0.0018 0.0473 0.0656
Mycobacterium ulcerans aldehyde dehydrogenase 0.0054 0.2248 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0085 0.3797 1
Mycobacterium tuberculosis Probable reductase 0.0077 0.3373 0.8837
Echinococcus multilocularis thyroid hormone receptor alpha 0.0018 0.0473 0.0656
Schistosoma mansoni coup transcription factor 0.0018 0.0473 0.0656
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0034 0.1241 0.2985
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0013 0.0237 0.032
Schistosoma mansoni retinoic acid receptor RXR 0.0018 0.0473 0.0656
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0018 0.0473 0.0484
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0018 0.0473 0.0656
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0018 0.0473 0.0484
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0018 0.0473 0.0484
Echinococcus granulosus FTZ F1 alpha 0.0018 0.0473 0.0656
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0018 0.0473 0.0656
Schistosoma mansoni hypothetical protein 0.0151 0.7033 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.0237 0.0231
Schistosoma mansoni thyroid hormone receptor 0.0018 0.0473 0.0656
Brugia malayi photoreceptor-specific nuclear receptor 0.0018 0.0473 0.0484
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0018 0.0473 0.0472
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0018 0.0473 0.0656
Loa Loa (eye worm) hypothetical protein 0.0013 0.0237 0.0231
Brugia malayi Nuclear hormone receptor-like 1 0.0018 0.0473 0.0484
Mycobacterium ulcerans aldehyde dehydrogenase 0.0054 0.2248 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0027 0.089 0.1251
Onchocerca volvulus Bile acid receptor homolog 0.0172 0.8061 0.7965
Brugia malayi nuclear receptor NHR-88 0.0018 0.0473 0.0484
Mycobacterium tuberculosis Probable dehydrogenase 0.0077 0.3373 0.8837
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0018 0.0473 0.0656
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0054 0.2248 0.575
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0012 0.0153 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0018 0.0473 0.0484
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0018 0.0473 0.0656
Loa Loa (eye worm) hypothetical protein 0.0018 0.0473 0.0472
Loa Loa (eye worm) MH2 domain-containing protein 0.0129 0.5969 0.6106
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0027 0.089 0.1251
Brugia malayi glutathione reductase 0.0034 0.1241 0.127
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0013 0.0237 0.032
Loa Loa (eye worm) transcription factor SMAD2 0.0129 0.5969 0.6106
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0018 0.0473 0.0484
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0018 0.0473 0.0484
Onchocerca volvulus 0.0027 0.089 0.0438
Loa Loa (eye worm) steroid hormone receptor 0.0018 0.0473 0.0472
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0018 0.0473 0.0472
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0018 0.0473 0.0472
Plasmodium vivax glutathione reductase, putative 0.0034 0.1241 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0054 0.2248 1
Plasmodium falciparum thioredoxin reductase 0.0034 0.1241 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0018 0.0473 0.0656
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0018 0.0473 0.0484
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0018 0.0473 0.0656
Loa Loa (eye worm) hypothetical protein 0.0018 0.0473 0.0472
Loa Loa (eye worm) hypothetical protein 0.0018 0.0473 0.0472
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0054 0.2248 0.3185
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0012 0.0153 0.0157
Brugia malayi MH2 domain containing protein 0.0129 0.5969 0.611
Brugia malayi Smad1 0.0009 0.0012 0.0012
Trypanosoma brucei trypanothione reductase 0.0034 0.1241 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0018 0.0473 0.0656
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0018 0.0473 0.0656
Giardia lamblia NADH oxidase lateral transfer candidate 0.0012 0.0153 0.5
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0185 0.8735 0.8941
Loa Loa (eye worm) hypothetical protein 0.0018 0.0473 0.0472
Brugia malayi follicle stimulating hormone receptor 0.0206 0.9768 1
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0012 0.0153 0.0201
Toxoplasma gondii thioredoxin reductase 0.0034 0.1241 0.5192
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0018 0.0473 0.0656
Loa Loa (eye worm) hypothetical protein 0.0013 0.0237 0.0231
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0018 0.0473 0.0472
Schistosoma mansoni aldehyde dehydrogenase 0.0054 0.2248 0.3185
Schistosoma mansoni aldehyde dehydrogenase 0.0054 0.2248 0.3185
Loa Loa (eye worm) hypothetical protein 0.0013 0.0237 0.0231
Brugia malayi MH2 domain containing protein 0.0009 0.0012 0.0012
Brugia malayi steroid hormone receptor 0.0018 0.0473 0.0484
Echinococcus granulosus thioredoxin glutathione reductase 0.0034 0.1263 0.1782
Brugia malayi Nuclear hormone receptor-like 1 0.0013 0.0237 0.0242
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0012 0.0153 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0018 0.0473 0.0656
Echinococcus multilocularis FTZ F1 alpha 0.0018 0.0473 0.0656
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0018 0.0473 0.0656
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0018 0.0473 0.0656
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0018 0.0473 0.0472
Plasmodium vivax SET domain protein, putative 0.0027 0.089 0.6773
Toxoplasma gondii aldehyde dehydrogenase 0.0054 0.2248 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0085 0.3797 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0012 0.0153 0.5
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0012 0.0153 0.0201
Mycobacterium ulcerans aldehyde dehydrogenase 0.0054 0.2248 1
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0012 0.0153 0.0201
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0027 0.089 0.1251
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0206 0.9768 1
Echinococcus granulosus geminin 0.0151 0.7033 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0085 0.3797 1
Brugia malayi Steroid receptor seven-up type 2 0.0018 0.0473 0.0484
Leishmania major trypanothione reductase 0.0034 0.1241 0.5192
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0018 0.0473 0.0484
Loa Loa (eye worm) thioredoxin reductase 0.0034 0.1241 0.126
Treponema pallidum NADH oxidase 0.0012 0.0153 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0018 0.0473 0.0656

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 5.6 % Antioxidant activity assessed as DPPH reducing activity at 0.1 mM after 20 mins ChEMBL. 17444626
Activity (functional) = 11.5 % Antioxidant activity assessed as DPPH reducing activity at 0.1 mM after 60 mins ChEMBL. 17444626
Activity (functional) = 20.9 % Antioxidant activity assessed as DPPH reducing activity at 0.5 mM after 20 mins ChEMBL. 17444626
Activity (functional) = 37.1 % Antioxidant activity assessed as DPPH reducing activity at 0.5 mM after 60 mins ChEMBL. 17444626
Activity (functional) = 40.1 % Antioxidant activity assessed as DMSO hydroxyl radical scavenging activity at 0.1 mM ChEMBL. 17444626
Inhibition (functional) = 67 % Inhibition of carrageenin-induced Fischer 344 rat paw edema at 0.01 mmol/kg, ip ChEMBL. 17444626
Inhibition (binding) = 99.5 % Inhibition of soybean lipoxygenase at 0.1 mM ChEMBL. 17444626
Inhibition (binding) = 99.5 % Inhibition of soybean lipoxygenase at 0.1 mM ChEMBL. 17444626

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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