Detailed information for compound 1668018

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 418.613 | Formula: C25H42N2O3
  • H donors: 2 H acceptors: 2 LogP: 3.61 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(CCO/N=C\C=C\1/CC[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O)O)C
  • InChi: 1S/C25H42N2O3/c1-23-11-8-20(28)17-19(23)5-6-22-21(23)9-12-24(2)18(7-13-25(22,24)29)10-14-26-30-16-15-27(3)4/h10,14,19-22,28-29H,5-9,11-13,15-17H2,1-4H3/b18-10+,26-14-/t19-,20+,21+,22-,23+,24-,25+/m1/s1
  • InChiKey: AXQOWEULGYIMJG-KPBUMQQYSA-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
Homo sapiens ATPase, Na+/K+ transporting, beta 1 polypeptide Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K01540 Na+/K+-exchanging ATPase beta subunit [EC3.6.3.9B], putative Get druggable targets OG5_131864 All targets in OG5_131864
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit Get druggable targets OG5_131864 All targets in OG5_131864
Schistosoma japonicum ko:K01540 Na+/K+-exchanging ATPase beta subunit [EC3.6.3.9B], putative Get druggable targets OG5_131864 All targets in OG5_131864
Echinococcus multilocularis nervana 2 Get druggable targets OG5_131864 All targets in OG5_131864
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit Get druggable targets OG5_131864 All targets in OG5_131864
Echinococcus granulosus sodium:potassium dependent atpase beta subunit Get druggable targets OG5_131864 All targets in OG5_131864
Echinococcus granulosus sodium:potassium dependent atpase beta subunit Get druggable targets OG5_131864 All targets in OG5_131864
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131864 All targets in OG5_131864
Schistosoma mansoni transmemberane protein Get druggable targets OG5_131864 All targets in OG5_131864
Echinococcus multilocularis sodium:potassium transporting ATPase subunit Get druggable targets OG5_131864 All targets in OG5_131864
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131864 All targets in OG5_131864
Echinococcus granulosus sodium:potassium transporting ATPase subunit Get druggable targets OG5_131864 All targets in OG5_131864
Echinococcus granulosus nervana 2 Get druggable targets OG5_131864 All targets in OG5_131864
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit Get druggable targets OG5_131864 All targets in OG5_131864
Schistosoma japonicum Sodium/potassium-transporting ATPase subunit beta-1, putative Get druggable targets OG5_131864 All targets in OG5_131864
Echinococcus granulosus nervana 2 Get druggable targets OG5_131864 All targets in OG5_131864
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit Get druggable targets OG5_131864 All targets in OG5_131864
Onchocerca volvulus Get druggable targets OG5_131864 All targets in OG5_131864
Echinococcus multilocularis nervana 2 Get druggable targets OG5_131864 All targets in OG5_131864
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
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0068 0.1792 0.1792
Echinococcus multilocularis nervana 2 0.0077 0.3087 0.1577
Loa Loa (eye worm) hypothetical protein 0.0125 1 1
Schistosoma mansoni sodium / potassium ATPase beta chain 0.0077 0.3087 0.3087
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.011 0.7821 0.7346
Echinococcus granulosus nervana 2 0.0077 0.3087 0.1577
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.011 0.7821 0.5
Echinococcus granulosus nervana 2 0.0077 0.3087 0.1577
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0125 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.011 0.7821 0.5
Echinococcus multilocularis nervana 2 0.0125 1 1
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0125 1 1
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.011 0.7821 1
Schistosoma mansoni transmemberane protein 0.0125 1 1
Schistosoma mansoni cytochrome P450 reductase 0.011 0.7821 0.7821
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.011 0.7821 0.5
Brugia malayi flavodoxin family protein 0.011 0.7821 1
Echinococcus granulosus nervana 2 0.0125 1 1
Chlamydia trachomatis sulfite reductase 0.0068 0.1792 0.5
Giardia lamblia Nitric oxide synthase, inducible 0.0097 0.6029 0.5
Loa Loa (eye worm) hypothetical protein 0.0125 1 1
Giardia lamblia Hypothetical protein 0.0097 0.6029 0.5
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.011 0.7821 0.5
Onchocerca volvulus 0.0125 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.011 0.7821 0.5
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0125 1 1
Trichomonas vaginalis sulfite reductase, putative 0.011 0.7821 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.011 0.7821 0.5
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.011 0.7821 0.7346
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0077 0.3087 0.1577
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.011 0.7821 0.7346
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0077 0.3087 0.3087
Loa Loa (eye worm) FAD binding domain-containing protein 0.011 0.7821 0.7346
Leishmania major p450 reductase, putative 0.011 0.7821 1
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0125 1 1
Echinococcus multilocularis sodium:potassium transporting ATPase subunit 0.0125 1 1
Brugia malayi FAD binding domain containing protein 0.011 0.7821 1
Echinococcus granulosus nervana 2 0.0125 1 1
Echinococcus multilocularis nervana 2 0.0125 1 1
Loa Loa (eye worm) hypothetical protein 0.011 0.7821 0.7346
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.011 0.7821 1
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.011 0.7821 0.5
Echinococcus granulosus NADPH cytochrome P450 reductase 0.011 0.7821 0.7346
Trypanosoma cruzi p450 reductase, putative 0.011 0.7821 0.5
Echinococcus multilocularis nervana 2 0.0077 0.3087 0.1577
Plasmodium falciparum nitric oxide synthase, putative 0.011 0.7821 0.5
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0125 1 1
Echinococcus granulosus sodium:potassium transporting ATPase subunit 0.0125 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.011 0.7821 0.5
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0077 0.3087 0.1577

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 12.5 uM In vitro inhibitory concentration of the compound against dog kidney Na+/K+ ATPase ChEMBL. 10882359

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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