Detailed information for compound 41885

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 842.999 | Formula: C38H74N7NaO10P+
  • H donors: 3 H acceptors: 6 LogP: 7.02 Rotable bonds: 31
    Rule of 5 violations (Lipinski): 2
  • SMILES: OCC1OC(CC1N=[N+]=[NH-])n1cc(C)c(=O)[nH]c1=O.CCCCCCCCCCCCCCCCCC(=O)NCC(COP(=O)(OCC[N+](C)(C)C)[O-])OCC.[NaH+]
  • InChi: 1S/C28H59N2O6P.C10H13N5O4.Na/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)29-25-27(34-7-2)26-36-37(32,33)35-24-23-30(3,4)5;1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8;/h27H,6-26H2,1-5H3,(H-,29,31,32,33);3,6-8,16H,2,4H2,1H3,(H,12,17,18);/q;;+1
  • InChiKey: XPBPNUDSXFUQBF-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
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0054 0.3888 0.2536
Giardia lamblia NADH oxidase lateral transfer candidate 0.0054 0.3888 0.5
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0054 0.3888 0.5
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0054 0.3888 0.5
Toxoplasma gondii thioredoxin reductase 0.0095 1 1
Loa Loa (eye worm) thioredoxin reductase 0.0095 1 1
Plasmodium falciparum thioredoxin reductase 0.0095 1 1
Loa Loa (eye worm) histone deacetylase 7A 0.004 0.1812 0.1812
Leishmania major trypanothione reductase 0.0095 1 1
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0054 0.3888 0.2536
Plasmodium falciparum glutathione reductase 0.0095 1 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0095 1 1
Trichomonas vaginalis glutathione reductase, putative 0.0054 0.3888 0.5
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0054 0.3888 0.2536
Treponema pallidum NADH oxidase 0.0054 0.3888 0.5
Loa Loa (eye worm) hypothetical protein 0.0034 0.0923 0.0923
Trichomonas vaginalis mercuric reductase, putative 0.0054 0.3888 0.5
Toxoplasma gondii NADPH-glutathione reductase 0.0054 0.3888 0.2536
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0054 0.3888 0.2536
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0054 0.3888 0.2536
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0054 0.3888 0.2536
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0054 0.3888 0.2536
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0054 0.3888 0.2536
Plasmodium vivax glutathione reductase, putative 0.0095 1 1
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0054 0.3888 0.2536
Loa Loa (eye worm) histone deacetylase 0.004 0.1812 0.1812
Brugia malayi Histone deacetylase family protein 0.004 0.1812 0.009
Loa Loa (eye worm) glutathione reductase 0.0095 1 1
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0054 0.3888 0.2536
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0054 0.3888 0.2536
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0054 0.3888 0.2536
Plasmodium vivax thioredoxin reductase, putative 0.0095 1 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0054 0.3888 0.5
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0054 0.3888 0.2536
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0054 0.3888 0.5
Plasmodium falciparum glutathione reductase 0.0054 0.3888 0.2536
Brugia malayi Histone deacetylase family protein 0.004 0.1812 0.009
Plasmodium falciparum thioredoxin reductase 0.0054 0.3888 0.2536
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0054 0.3888 0.2536
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0054 0.3888 0.5
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0054 0.3888 0.2536
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0054 0.3888 0.2536
Schistosoma mansoni histone deacetylase hda2 0.0047 0.2735 0.1128
Echinococcus multilocularis histone deacetylase 6 0.0047 0.2735 0.1128
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0054 0.3888 0.2536
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0054 0.3888 0.2536
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0054 0.3888 0.2536
Echinococcus multilocularis thioredoxin glutathione reductase 0.0095 1 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0054 0.3888 0.2603
Trypanosoma brucei trypanothione reductase 0.0095 1 1
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0054 0.3888 0.2536
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0054 0.3888 0.2536
Brugia malayi Thioredoxin reductase 0.0095 1 1
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0054 0.3888 0.2536
Echinococcus granulosus thioredoxin glutathione reductase 0.0095 1 1
Echinococcus granulosus histone deacetylase 6 0.0047 0.2735 0.1128
Trypanosoma cruzi trypanothione reductase, putative 0.0054 0.3888 0.2536
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0054 0.3888 0.5
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0054 0.3888 0.2536
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0054 0.3888 0.2536
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0054 0.3888 0.5
Trypanosoma cruzi trypanothione reductase, putative 0.0095 1 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 70 % Anti-HIV-1 activity against syncytial plaque formation at a conc. of 0.0015+0.06 microM ChEMBL. 1901911
Inhibition (functional) = 73 % Anti-HIV-1 activity against syncytial plaque formation at a conc. of 0.003+0.015 microM ChEMBL. 1901911
Inhibition (functional) = 74 % Anti-HIV-1 activity against syncytial plaque formation at a conc. of 0.0015+0.005 microM ChEMBL. 1901911
Inhibition (functional) = 76 % Anti-HIV-1 activity against syncytial plaque formation at a conc. of 0.003+0.06 microM ChEMBL. 1901911
Inhibition (functional) = 79 % Anti-HIV-1 activity against syncytial plaque formation at a conc. of 0.006+0.06 microM ChEMBL. 1901911
Inhibition (functional) = 85 % Anti-HIV-1 activity against syncytial plaque formation at a conc. of 0.006+0.015 microM ChEMBL. 1901911
Inhibition (functional) = 91 % Anti-HIV-1 activity against syncytial plaque formation at a conc. of 0.006+0.005 microM ChEMBL. 1901911
Inhibition (functional) = 91 % Anti-HIV-1 activity against syncytial plaque formation at a conc. of 0.003+0.005 microM ChEMBL. 1901911
Inhibition (functional) = 94 % Anti-HIV-1 activity against syncytial plaque formation at a conc. of 0.012+0.015 microM ChEMBL. 1901911
Inhibition (functional) = 96 % Anti-HIV-1 activity against syncytial plaque formation at a conc. of 0.012+0.005 microM ChEMBL. 1901911

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

1 literature reference was collected for this gene.

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