Detailed information for compound 1017243

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 247.247 | Formula: C13H13NO4
  • H donors: 0 H acceptors: 1 LogP: 1.27 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1N2CCCC2Oc2c1cc1OCOCc1c2
  • InChi: 1S/C13H13NO4/c15-13-9-5-10-8(6-16-7-17-10)4-11(9)18-12-2-1-3-14(12)13/h4-5,12H,1-3,6-7H2
  • InChiKey: XDZNDOALVCGIQJ-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
Leishmania major dihydrolipoamide dehydrogenase, putative 0.003 0.0313 0.0323
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.003 0.0313 0.0318
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.003 0.0313 0.0323
Echinococcus multilocularis L aminoadipate semialdehyde 0.0086 0.2456 0.9595
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.156 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.003 0.0313 0.0265
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.003 0.0313 0.099
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.003 0.0313 0.0323
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.003 0.0313 0.099
Plasmodium falciparum glutathione reductase 0.003 0.0313 0.099
Brugia malayi Pre-SET motif family protein 0.0215 0.745 1
Onchocerca volvulus 0.0245 0.8599 1
Plasmodium falciparum glutathione reductase 0.0088 0.2535 1
Brugia malayi Pre-SET motif family protein 0.0031 0.0327 0.0439
Trypanosoma cruzi trypanothione reductase, putative 0.0088 0.2535 0.322
Schistosoma mansoni hypothetical protein 0.0037 0.0572 0.0267
Echinococcus granulosus L aminoadipate semialdehyde 0.0086 0.2456 0.9595
Mycobacterium tuberculosis Probable oxidoreductase 0.0223 0.7757 1
Loa Loa (eye worm) glutathione reductase 0.0088 0.2535 0.31
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.0327 0.0876
Onchocerca volvulus 0.0086 0.2456 0.2574
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0223 0.7757 1
Leishmania major acetoin dehydrogenase e3 component-like protein 0.003 0.0313 0.0323
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.003 0.0313 1
Mycobacterium ulcerans citrate (pro-3S)-lyase subunit beta 0.0025 0.0113 0.0299
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.02 0.6892 0.8874
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.156 0.1288
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.003 0.0313 0.0265
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0962 0.067
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0063 0.156 0.5926
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.02 0.6892 0.8874
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.003 0.0313 1
Mycobacterium ulcerans citrate (pro-3S)-lyase subunit beta 0.0025 0.0113 0.0299
Trypanosoma cruzi hypothetical protein, conserved 0.022 0.7634 1
Loa Loa (eye worm) thioredoxin reductase 0.0088 0.2535 0.31
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.003 0.0313 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0962 0.3476
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.003 0.0313 0.1637
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.003 0.0313 0.0265
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.003 0.0313 0.0323
Leishmania major 2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative 0.0025 0.0113 0.0059
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0088 0.2535 0.3208
Entamoeba histolytica hypothetical protein 0.0037 0.0572 1
Toxoplasma gondii NADPH-glutathione reductase 0.003 0.0313 0.099
Entamoeba histolytica hypothetical protein 0.0037 0.0572 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0572 0.1878
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.156 0.1288
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0031 0.0327 0.0876
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.003 0.0313 0.0817
Trypanosoma brucei hypothetical protein, conserved 0.022 0.7634 1
Leishmania major trypanothione reductase 0.0088 0.2535 0.326
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.003 0.0313 0.1637
Leishmania major hypothetical protein, conserved 0.022 0.7634 1
Toxoplasma gondii aldehyde dehydrogenase 0.0063 0.156 0.6048
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.156 1
Mycobacterium tuberculosis Probable reductase 0.02 0.6892 0.8874
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0063 0.156 0.1972
Leishmania major dihydrolipoamide dehydrogenase, putative 0.003 0.0313 0.0323
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.003 0.0283 0.0696
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0031 0.0327 0.0015
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.003 0.0313 0.0265
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0063 0.156 0.5926
Mycobacterium tuberculosis Conserved protein 0.0025 0.0113 0.0058
Mycobacterium tuberculosis Probable dehydrogenase 0.02 0.6892 0.8874
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0215 0.745 1
Brugia malayi Thioredoxin reductase 0.0088 0.2535 0.3403
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0223 0.7757 1
Plasmodium vivax glutathione reductase, putative 0.0088 0.2535 1
Mycobacterium ulcerans hypothetical protein 0.0025 0.0113 0.0299
Brugia malayi hypothetical protein 0.0037 0.0572 0.0768
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0063 0.156 0.194
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0572 0.0267
Trichomonas vaginalis glutathione reductase, putative 0.003 0.0313 0.0235
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0327 0.0015
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0086 0.2456 0.3297
Trypanosoma cruzi hypothetical protein, conserved 0.022 0.7634 1
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.02 0.6892 0.8874
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0962 0.3476
Mycobacterium ulcerans citrate lyase beta subunit, CitE_2 0.0025 0.0113 0.0299
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.003 0.0313 0.0265
Echinococcus granulosus thioredoxin glutathione reductase 0.0088 0.2555 1
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.003 0.0313 0.099
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0962 0.3476
Plasmodium falciparum thioredoxin reductase 0.003 0.0313 0.099
Toxoplasma gondii thioredoxin reductase 0.0088 0.2535 1
Trypanosoma brucei trypanothione reductase 0.0088 0.2535 0.326
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.003 0.0313 0.0323
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.003 0.0313 0.0265
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0031 0.0327 0.0876
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.003 0.0313 0.099
Plasmodium vivax thioredoxin reductase, putative 0.0088 0.2535 1
Trypanosoma cruzi trypanothione reductase, putative 0.003 0.0313 0.0265
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.02 0.6892 0.8874
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0031 0.0327 0.1048
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0962 0.067
Trichomonas vaginalis mercuric reductase, putative 0.003 0.0313 0.0235
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0962 0.1291
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.003 0.0313 0.042
Treponema pallidum NADH oxidase 0.003 0.0313 1
Mycobacterium ulcerans flavoprotein disulfide reductase 0.003 0.0313 0.1637
Entamoeba histolytica hypothetical protein 0.0037 0.0572 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0327 0.0015
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0223 0.7757 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.003 0.0313 0.0265
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0962 0.067
Mycobacterium tuberculosis Probable citrate (pro-3S)-lyase (beta subunit) CitE (citrase) (citratase) (citritase) (citridesmolase) (citrase aldolase) 0.0025 0.0113 0.0058
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0572 0.1878
Trichomonas vaginalis set domain proteins, putative 0.0245 0.8599 1
Mycobacterium ulcerans hypothetical protein 0.0025 0.0113 0.0299
Brugia malayi glutathione reductase 0.0088 0.2535 0.3403
Plasmodium vivax SET domain protein, putative 0.0031 0.0327 0.1048
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.003 0.0313 0.0323
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0086 0.2456 0.2213
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.003 0.0313 0.099
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0962 0.0891
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0962 0.3476
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.003 0.0313 0.0265
Entamoeba histolytica hypothetical protein 0.0037 0.0572 1
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.003 0.0313 0.0817
Loa Loa (eye worm) hypothetical protein 0.0086 0.2456 0.2989
Echinococcus multilocularis thioredoxin glutathione reductase 0.0088 0.2555 1
Giardia lamblia NADH oxidase lateral transfer candidate 0.003 0.0313 0.5
Mycobacterium tuberculosis Putative ferredoxin reductase 0.02 0.6892 0.8874
Plasmodium falciparum thioredoxin reductase 0.0088 0.2535 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.156 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0327 0.0015

Activities

No activities found for this compound.

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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