Detailed information for compound 1805113

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 419.513 | Formula: C26H29NO4
  • H donors: 1 H acceptors: 1 LogP: 5.84 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1CNC(=O)c1ccc(cc1)Oc1ccc(cc1)C(C)(C)C)OC
  • InChi: 1S/C26H29NO4/c1-26(2,3)20-8-12-22(13-9-20)31-21-10-6-18(7-11-21)25(28)27-17-19-16-23(29-4)14-15-24(19)30-5/h6-16H,17H2,1-5H3,(H,27,28)
  • InChiKey: UCZHSBFNNOJRRT-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
Bos taurus NADH-ubiquinone oxidoreductase chain 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum expressed protein Get druggable targets OG5_128714 All targets in OG5_128714
Schistosoma japonicum IPR001694,Respiratory-chain NADH dehydrogenase, subunit 1;IPR000568,ATPase, F0 complex, subunit A,domain-containing Get druggable targets OG5_128714 All targets in OG5_128714
Echinococcus granulosus NADH dehydrogenase subunit 1 Get druggable targets OG5_128714 All targets in OG5_128714
Schistosoma japonicum IPR001694,Respiratory-chain NADH dehydrogenase, subunit 1,domain-containing Get druggable targets OG5_128714 All targets in OG5_128714
Mycobacterium ulcerans NADH dehydrogenase subunit H Get druggable targets OG5_128714 All targets in OG5_128714
Schistosoma japonicum IPR000883,Cytochrome c oxidase, subunit I;IPR001694,Respiratory-chain NADH dehydrogenase, subunit 1,domain-containing Get druggable targets OG5_128714 All targets in OG5_128714
Schistosoma japonicum IPR001694,Respiratory-chain NADH dehydrogenase, subunit 1;IPR000568,ATPase, F0 complex, subunit A,domain-containing Get druggable targets OG5_128714 All targets in OG5_128714
Mycobacterium tuberculosis Probable NADH dehydrogenase I (chain H) NuoH (NADH-ubiquinone oxidoreductase chain H) Get druggable targets OG5_128714 All targets in OG5_128714
Schistosoma japonicum IPR001694,Respiratory-chain NADH dehydrogenase, subunit 1;IPR000568,ATPase, F0 complex, subunit A,domain-containing Get druggable targets OG5_128714 All targets in OG5_128714
Wolbachia endosymbiont of Brugia malayi NADH dehydrogenase subunit H Get druggable targets OG5_128714 All targets in OG5_128714
Candida albicans NADH dehydrogenase subunit 1 Get druggable targets OG5_128714 All targets in OG5_128714
Schistosoma mansoni hypothetical protein Get druggable targets OG5_128714 All targets in OG5_128714
Schistosoma japonicum IPR001694,Respiratory-chain NADH dehydrogenase, subunit 1;IPR000298,Cytochrome c oxidase, subunit III;IPR000568,ATPase, F0 compl Get druggable targets OG5_128714 All targets in OG5_128714

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 protein will die slowly 0.1596 1 1
Toxoplasma gondii SPRY domain-containing protein 0.0115 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0125 0.0067 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0125 0.0067 0.0067
Schistosoma mansoni retinoblastoma binding protein 0.0216 0.0681 0.0618
Onchocerca volvulus 0.1596 1 0.5
Echinococcus granulosus wd40 repeat 0.0216 0.0681 0.0618
Plasmodium falciparum SPRY domain, putative 0.0125 0.0067 0.5
Echinococcus granulosus NADH dehydrogenase subunit 1 0.0179 0.0434 0.0369
Loa Loa (eye worm) SPRY domain-containing protein 0.0125 0.0067 0.0067
Schistosoma mansoni hypothetical protein 0.0179 0.0434 0.0369
Echinococcus multilocularis protein will die slowly 0.1596 1 1
Loa Loa (eye worm) hypothetical protein 0.0216 0.0681 0.0681
Mycobacterium ulcerans NADH dehydrogenase subunit H 0.0179 0.0434 0.5
Mycobacterium tuberculosis Probable NADH dehydrogenase I (chain H) NuoH (NADH-ubiquinone oxidoreductase chain H) 0.0179 0.0434 0.5
Brugia malayi Hypothetical WD-repeat protein F21H12.1 in chromosome II 0.0216 0.0681 0.0618
Echinococcus multilocularis wd40 repeat 0.0216 0.0681 0.0618
Trichomonas vaginalis retinoblastoma binding protein, putative 0.0216 0.0681 0.0681
Wolbachia endosymbiont of Brugia malayi NADH dehydrogenase subunit H 0.0179 0.0434 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0216 0.0681 0.0681
Trichomonas vaginalis WD repeat domain, putative 0.1596 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0125 0.0067 0.0067
Schistosoma mansoni hypothetical protein 0.1596 1 1
Loa Loa (eye worm) WD40 repeat protein 0.1596 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6.38 Inhibition of Bos taurus (bovine) heart submitochondrial particle NDH1 assessed as NADH-DB reductase activity ChEMBL. 8573592

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

No literature references available for this target.

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