Detailed information for compound 521962

Basic information

Technical information
  • TDR Targets ID: 521962
  • Name: 2-[(2E,5E)-3,7-dimethylocta-2,5-dienyl]-6-hyd roxy-5-methyl-3-propyl-1H-pyridin-4-one
  • MW: 303.439 | Formula: C19H29NO2
  • H donors: 2 H acceptors: 2 LogP: 4.47 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCc1c(C/C=C(/C/C=C/C(C)C)\C)[nH]c(=O)c(c1O)C
  • InChi: 1S/C19H29NO2/c1-6-8-16-17(20-19(22)15(5)18(16)21)12-11-14(4)10-7-9-13(2)3/h7,9,11,13H,6,8,10,12H2,1-5H3,(H2,20,21,22)/b9-7+,14-11+
  • InChiKey: HVAVEUHAOCVIPN-DTCTWCMCSA-N  

Network

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Synonyms

  • 2-[(2E,5E)-3,7-dimethylocta-2,5-dienyl]-6-hydroxy-5-methyl-3-propyl-4-pyridone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bos taurus Mitochondrial complex I; NADH oxidoreductase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni NADH-ubiquinone oxidoreductase Get druggable targets OG5_127601 All targets in OG5_127601
Candida albicans potential mitochondrial NADH-Ubiquinone Oxidoreductase Complex I subunit similar to Y.lipolytica NUBM subunit and N. crassa and Get druggable targets OG5_127601 All targets in OG5_127601
Candida albicans potential mitochondrial NADH-Ubiquinone Oxidoreductase Complex I subunit similar to Y.lipolytica NUBM subunit and N. crassa and Get druggable targets OG5_127601 All targets in OG5_127601
Wolbachia endosymbiont of Brugia malayi NADH dehydrogenase I subunit F Get druggable targets OG5_127601 All targets in OG5_127601
Echinococcus granulosus NADH dehydrogenase ubiquinone flavoprotein 1 Get druggable targets OG5_127601 All targets in OG5_127601
Echinococcus multilocularis NADH dehydrogenase (ubiquinone) flavoprotein 1 Get druggable targets OG5_127601 All targets in OG5_127601
Trichomonas vaginalis NADH-ubiquinone oxidoreductase flavoprotein, putative Get druggable targets OG5_127601 All targets in OG5_127601
Schistosoma japonicum ko:K03942 NADH dehydrogenase (ubiquinone) flavoprotein 1, putative Get druggable targets OG5_127601 All targets in OG5_127601
Leishmania braziliensis NADH-ubiquinone oxidoreductase, mitochondrial, putative Get druggable targets OG5_127601 All targets in OG5_127601
Brugia malayi NADH-ubiquinone oxidoreductase 51 kDa subunit, mitochondrial precursor Get druggable targets OG5_127601 All targets in OG5_127601
Trypanosoma brucei NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial Get druggable targets OG5_127601 All targets in OG5_127601
Trichomonas vaginalis NADH-ubiquinone oxidoreductase flavoprotein, putative Get druggable targets OG5_127601 All targets in OG5_127601
Trypanosoma brucei gambiense NADH-ubiquinone oxidoreductase, mitochondrial, putative Get druggable targets OG5_127601 All targets in OG5_127601
Trypanosoma cruzi NADH-ubiquinone oxidoreductase, mitochondrial, putative Get druggable targets OG5_127601 All targets in OG5_127601
Onchocerca volvulus NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial homolog Get druggable targets OG5_127601 All targets in OG5_127601
Loa Loa (eye worm) NADH-ubiquinone oxidoreductase 51 kDa subunit Get druggable targets OG5_127601 All targets in OG5_127601
Leishmania major NADH-ubiquinone oxidoreductase, mitochondrial, putative Get druggable targets OG5_127601 All targets in OG5_127601
Leishmania donovani NADH-ubiquinone oxidoreductase, mitochondrial, putative Get druggable targets OG5_127601 All targets in OG5_127601
Mycobacterium tuberculosis Probable NADH dehydrogenase I (chain F) NuoF (NADH-ubiquinone oxidoreductase chain F) Get druggable targets OG5_127601 All targets in OG5_127601
Trypanosoma brucei NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial, putative Get druggable targets OG5_127601 All targets in OG5_127601
Leishmania infantum NADH-ubiquinone oxidoreductase, mitochondrial, putative Get druggable targets OG5_127601 All targets in OG5_127601
Mycobacterium ulcerans NADH dehydrogenase I subunit F Get druggable targets OG5_127601 All targets in OG5_127601
Trypanosoma cruzi NADH-ubiquinone oxidoreductase, mitochondrial, putative Get druggable targets OG5_127601 All targets in OG5_127601
Leishmania mexicana NADH-ubiquinone oxidoreductase, mitochondrial, putative Get druggable targets OG5_127601 All targets in OG5_127601
Trypanosoma congolense NADH-ubiquinone oxidoreductase, mitochondrial, putative Get druggable targets OG5_127601 All targets in OG5_127601

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trichomonas vaginalis Tc1I transposable element protein Mitochondrial complex I; NADH oxidoreductase   156 aa 131 aa 21.4 %
Leishmania donovani hypothetical protein, conserved Mitochondrial complex I; NADH oxidoreductase   156 aa 140 aa 24.3 %
Leishmania infantum hypothetical protein, conserved Mitochondrial complex I; NADH oxidoreductase   156 aa 140 aa 24.3 %
Leishmania donovani hypothetical protein, conserved Mitochondrial complex I; NADH oxidoreductase   156 aa 145 aa 24.1 %
Leishmania infantum hypothetical protein, conserved Mitochondrial complex I; NADH oxidoreductase   156 aa 145 aa 24.1 %
Mycobacterium ulcerans hypothetical protein Mitochondrial complex I; NADH oxidoreductase   156 aa 139 aa 26.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Leishmania major NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0097 1 0.5
Wolbachia endosymbiont of Brugia malayi NADH dehydrogenase I subunit F 0.0097 1 0.5
Mycobacterium tuberculosis Probable NADH dehydrogenase I (chain F) NuoF (NADH-ubiquinone oxidoreductase chain F) 0.0097 1 0.5
Trypanosoma brucei NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial, putative 0.0097 1 0.5
Trypanosoma brucei NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial 0.0097 1 0.5
Echinococcus multilocularis NADH dehydrogenase (ubiquinone) flavoprotein 1 0.0097 1 0.5
Mycobacterium ulcerans NADH dehydrogenase I subunit F 0.0097 1 0.5
Trypanosoma cruzi NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0097 1 0.5
Schistosoma mansoni NADH-ubiquinone oxidoreductase 0.0097 1 0.5
Trichomonas vaginalis NADH-ubiquinone oxidoreductase flavoprotein, putative 0.0097 1 0.5
Echinococcus granulosus NADH dehydrogenase ubiquinone flavoprotein 1 0.0097 1 0.5
Trypanosoma cruzi NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0097 1 0.5
Loa Loa (eye worm) NADH-ubiquinone oxidoreductase 51 kDa subunit 0.0097 1 0.5
Onchocerca volvulus NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial homolog 0.0052 0 0.5
Trichomonas vaginalis NADH-ubiquinone oxidoreductase flavoprotein, putative 0.0097 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) 0 Toxicity in mouse at 100 mg/kg, ip ChEMBL. 18054490
IC50 (binding) = 0.461 uM Inhibition of NADH-ubiquinone oxidoreductase assessed as NADH oxidase activity in bovine heart submitochondrial particles ChEMBL. 18054490
IC50 (binding) = 0.461 uM Inhibition of NADH-ubiquinone oxidoreductase assessed as NADH oxidase activity in bovine heart submitochondrial particles ChEMBL. 18054490
IC50 (functional) > 30 uM Cytotoxicity against human MCF7 cells ChEMBL. 18054490
IC50 (functional) > 30 uM Cytotoxicity against human HepG2 cells ChEMBL. 18054490
IC50 (functional) > 30 uM Cytotoxicity against human HM02 cells ChEMBL. 18054490
IC50 (functional) > 30 uM Cytotoxicity against human MCF7 cells ChEMBL. 18054490
IC50 (functional) > 30 uM Cytotoxicity against human HepG2 cells ChEMBL. 18054490
IC50 (ADMET) = 66 uM Cytotoxicity against mouse L929 fibroblasts ChEMBL. 18054490
IC50 (ADMET) = 66 uM Cytotoxicity against mouse L929 fibroblasts ChEMBL. 18054490

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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