Detailed information for compound 30094

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 376.468 | Formula: C16H28N2O6S
  • H donors: 5 H acceptors: 5 LogP: 0.54 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(COc1ccccc1)CNCCNS(=O)(=O)C(C)C.O/C=C/O
  • InChi: 1S/C14H24N2O4S.C2H4O2/c1-12(2)21(18,19)16-9-8-15-10-13(17)11-20-14-6-4-3-5-7-14;3-1-2-4/h3-7,12-13,15-17H,8-11H2,1-2H3;1-4H/b;2-1+
  • InChiKey: ZTUSULUJZXLNCT-WLHGVMLRSA-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
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.002 0.0068 0.0277
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0022 0.0094 0.0354
Giardia lamblia Nitroreductase family protein fused to ferredoxin domain Fd-NR1 0.0054 0.0632 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.002 0.0068 0.0277
Loa Loa (eye worm) hypothetical protein 0.0025 0.015 0.0405
Echinococcus granulosus single minded 2 0.0036 0.0331 0.3668
Brugia malayi steroid hormone receptor 0.002 0.0068 0.0277
Trichomonas vaginalis conserved hypothetical protein 0.0054 0.0632 1
Brugia malayi hypothetical protein 0.0025 0.015 0.0608
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0022 0.0094 0.0042
Loa Loa (eye worm) hypothetical protein 0.002 0.0068 0.0067
Leishmania major hypothetical protein, conserved 0.0025 0.015 0.0098
Trichomonas vaginalis conserved hypothetical protein 0.0054 0.0632 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.002 0.0068 0.0067
Trypanosoma cruzi nitroreductase 0.061 1 1
Mycobacterium ulcerans F420-0--gamma-glutamyl ligase 0.0054 0.0632 1
Trichomonas vaginalis conserved hypothetical protein 0.0054 0.0632 1
Plasmodium falciparum glutathione reductase 0.0063 0.0785 1
Loa Loa (eye worm) glutathione reductase 0.0063 0.0785 0.3036
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.002 0.0068 0.0067
Schistosoma mansoni single-minded 0.0049 0.0544 0.6629
Trichomonas vaginalis conserved hypothetical protein 0.0054 0.0632 1
Schistosoma mansoni hypothetical protein 0.0052 0.0606 0.7496
Echinococcus granulosus thioredoxin glutathione reductase 0.0063 0.0785 1
Entamoeba histolytica hypothetical protein 0.0054 0.0632 0.5
Mycobacterium tuberculosis Conserved protein Acg 0.0054 0.0632 0.7776
Trichomonas vaginalis conserved hypothetical protein 0.0054 0.0632 1
Brugia malayi PAS domain containing protein 0.0049 0.0544 0.2203
Schistosoma mansoni aryl hydrocarbon receptor 0.0049 0.0544 0.6629
Loa Loa (eye worm) hypothetical protein 0.002 0.0068 0.0067
Mycobacterium tuberculosis Putative oxidoreductase 0.0054 0.0632 0.7776
Mycobacterium ulcerans oxidoreductase 0.0054 0.0632 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.0632 0.2399
Loa Loa (eye worm) hypoxia-induced factor 1 0.015 0.2255 0.9121
Brugia malayi Nuclear hormone receptor family member nhr-14 0.002 0.0068 0.0277
Brugia malayi nuclear receptor NHR-88 0.002 0.0068 0.0277
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.002 0.0068 0.0067
Brugia malayi Nuclear hormone receptor family member nhr-19 0.002 0.0068 0.0277
Loa Loa (eye worm) hypothetical protein 0.002 0.0068 0.0067
Trichomonas vaginalis conserved hypothetical protein 0.0054 0.0632 1
Trypanosoma brucei Nitroreductase family, putative 0.0054 0.0632 0.0582
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0022 0.0094 0.0042
Entamoeba histolytica nitroreductase family protein 0.0054 0.0632 0.5
Brugia malayi Thioredoxin reductase 0.0063 0.0785 0.3183
Loa Loa (eye worm) hypothetical protein 0.002 0.0068 0.0067
Loa Loa (eye worm) thioredoxin reductase 0.0063 0.0785 0.3036
Trypanosoma brucei trypanothione reductase 0.0063 0.0785 0.0737
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0022 0.0094 0.0042
Brugia malayi Nuclear hormone receptor family member nhr-19 0.002 0.0068 0.0277
Mycobacterium ulcerans nitroreductase 0.0054 0.0632 1
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.015 0.0815
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0022 0.0094 0.0354
Trichomonas vaginalis conserved hypothetical protein 0.0054 0.0632 1
Mycobacterium ulcerans hypothetical protein 0.0054 0.0632 1
Brugia malayi nitroreductase family protein 0.0054 0.0632 0.256
Trichomonas vaginalis conserved hypothetical protein 0.0054 0.0632 1
Treponema pallidum NADH oxidase 0.0022 0.0094 0.5
Giardia lamblia Nitroreductase family protein 0.0054 0.0632 1
Trypanosoma brucei nitroreductase 0.061 1 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0022 0.0094 0.0716
Entamoeba histolytica nitroreductase family protein 0.0054 0.0632 0.5
Brugia malayi hypothetical protein 0.0163 0.2467 1
Trichomonas vaginalis conserved hypothetical protein 0.0054 0.0632 1
Mycobacterium ulcerans hypothetical protein 0.0054 0.0632 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0022 0.0094 0.0379
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0022 0.0094 0.0354
Leishmania major trypanothione reductase 0.0063 0.0785 0.0737
Brugia malayi Nuclear hormone receptor family member nhr-49 0.002 0.0068 0.0277
Brugia malayi Nuclear hormone receptor family member nhr-40 0.002 0.0068 0.0277
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0063 0.0785 1
Mycobacterium ulcerans nitroreductase 0.0054 0.0632 1
Loa Loa (eye worm) hypothetical protein 0.0163 0.2467 1
Trypanosoma cruzi nitroreductase 0.061 1 1
Toxoplasma gondii thioredoxin reductase 0.0063 0.0785 1
Brugia malayi ecdysteroid receptor 0.002 0.0068 0.0277
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0022 0.0094 0.0042
Brugia malayi glutathione reductase 0.0063 0.0785 0.3183
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0022 0.0094 0.0716
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.015 0.0815
Mycobacterium ulcerans nitroreductase 0.0054 0.0632 1
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0022 0.0094 0.0042
Trichomonas vaginalis conserved hypothetical protein 0.0054 0.0632 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.002 0.0068 0.0277
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0022 0.0094 0.0042
Trichomonas vaginalis conserved hypothetical protein 0.0054 0.0632 1
Plasmodium vivax thioredoxin reductase, putative 0.0063 0.0785 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0022 0.0094 0.0042
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.015 0.0815
Mycobacterium tuberculosis Conserved protein 0.0054 0.0632 0.7776
Brugia malayi Cytochrome P450 family protein 0.0019 0.0052 0.0211
Loa Loa (eye worm) hypothetical protein 0.002 0.0068 0.0067
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0022 0.0094 0.0042
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0022 0.0094 0.0042
Mycobacterium leprae Probable F420 biosynthesis protein FbiB 0.0054 0.0632 1
Loa Loa (eye worm) steroid hormone receptor 0.002 0.0068 0.0067
Brugia malayi Nuclear hormone receptor family member nhr-31 0.002 0.0068 0.0277
Trichomonas vaginalis conserved hypothetical protein 0.0054 0.0632 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.002 0.0068 0.0067
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.015 0.0098
Mycobacterium tuberculosis Probable F420 biosynthesis protein FbiB 0.0054 0.0632 0.7776
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0022 0.0094 0.0716
Loa Loa (eye worm) hypothetical protein 0.002 0.0068 0.0067
Loa Loa (eye worm) hypothetical protein 0.002 0.0068 0.0067
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0022 0.0094 0.0042
Echinococcus multilocularis thioredoxin glutathione reductase 0.0063 0.0785 1
Brugia malayi Nuclear hormone receptor-like 1 0.002 0.0068 0.0277
Trypanosoma cruzi trypanothione reductase, putative 0.0063 0.0785 0.0737
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.002 0.0068 0.0277
Trichomonas vaginalis conserved hypothetical protein 0.0054 0.0632 1
Trypanosoma cruzi trypanothione reductase, putative 0.0022 0.0094 0.0042
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0022 0.0094 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.002 0.0068 0.0277
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0022 0.0094 0.0042
Brugia malayi photoreceptor-specific nuclear receptor 0.002 0.0068 0.0277
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.015 0.0098
Entamoeba histolytica nitroreductase family protein 0.0054 0.0632 0.5
Mycobacterium ulcerans nitroreductase 0.0054 0.0632 1
Trypanosoma brucei Nitroreductase family, putative 0.0054 0.0632 0.0582
Onchocerca volvulus 0.0036 0.0331 0.467
Brugia malayi hypoxia-induced factor 1 0.015 0.2255 0.914
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0022 0.0094 0.5
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0022 0.0094 0.5
Plasmodium vivax glutathione reductase, putative 0.0063 0.0785 1
Brugia malayi nuclear hormone receptor 0.002 0.0068 0.0277
Mycobacterium leprae Possible oxidoreductase 0.0054 0.0632 1
Brugia malayi Cytochrome P450 family protein 0.0019 0.0052 0.0211
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0022 0.0094 0.0042
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.015 0.0098
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0022 0.0094 0.0042
Trichomonas vaginalis conserved hypothetical protein 0.0054 0.0632 1
Echinococcus multilocularis transfer RNA-Lys 0.0036 0.0331 0.3668
Brugia malayi Steroid receptor seven-up type 2 0.002 0.0068 0.0277
Brugia malayi Nuclear hormone receptor family member nhr-1 0.002 0.0068 0.0277
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.002 0.0068 0.0067
Brugia malayi bHLH-PAS transcription factor 0.0036 0.0331 0.1343
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.002 0.0068 0.0067
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0022 0.0094 0.0042
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.015 0.0815
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0022 0.0094 0.0042
Giardia lamblia Nitroreductase Fd-NR2 0.0054 0.0632 1
Plasmodium falciparum thioredoxin reductase 0.0063 0.0785 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.002 0.0068 0.0067
Brugia malayi Nuclear hormone receptor family member nhr-41 0.002 0.0068 0.0277
Leishmania major hypothetical protein, conserved 0.0054 0.0632 0.0582
Onchocerca volvulus Iodotyrosine dehalogenase 1 homolog 0.0054 0.0632 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0022 0.0094 0.0042
Loa Loa (eye worm) hypothetical protein 0.002 0.0068 0.0067
Mycobacterium tuberculosis Possible oxidoreductase 0.0054 0.0632 0.7776
Mycobacterium ulcerans putative regulatory protein 0.0036 0.0331 0.4818

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 8 ug kg-1 In vivo beta adrenergic receptor blocking potency was determined by inhibition of tachycardia produced by isoproterenol (0.2 mg/kg iv) in cat preparation ChEMBL. 6128420
Inhibition (functional) = 9 % In vivo beta adrenergic receptor blocking potency was determined by inhibition of depressor response produced by isoproterenol (0.2 mg/kg iv) in cat preparation ChEMBL. 6128420

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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