Detailed information for compound 66188

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 544.58 | Formula: C24H28N6O7S
  • H donors: 3 H acceptors: 6 LogP: 2.54 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: NCCCCC(C(=O)NC(C(=O)OC)Cc1cn(c2c1cccc2)Sc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])N
  • InChi: 1S/C24H28N6O7S/c1-37-24(32)19(27-23(31)18(26)7-4-5-11-25)12-15-14-28(20-8-3-2-6-17(15)20)38-22-10-9-16(29(33)34)13-21(22)30(35)36/h2-3,6,8-10,13-14,18-19H,4-5,7,11-12,25-26H2,1H3,(H,27,31)
  • InChiKey: CMXRNOLHWLLQFQ-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
Schistosoma mansoni peroxidasin 0.0042 0.0034 0.1654
Brugia malayi ecdysteroid receptor 0.0029 0.0017 0.0017
Brugia malayi Nuclear hormone receptor-like 1 0.0029 0.0017 0.0017
Onchocerca volvulus Peroxidase homolog 0.0042 0.0034 0.0018
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0029 0.0017 0.0017
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0013 0.4909
Echinococcus granulosus transcription factor btf3 0.0035 0.0026 0.1249
Leishmania major hypothetical protein, conserved 0.0026 0.0013 0.4909
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0029 0.0017 0.0017
Loa Loa (eye worm) hypothetical protein 0.0035 0.0025 0.0025
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0029 0.0017 0.0804
Loa Loa (eye worm) hypothetical protein 0.0042 0.0034 0.0034
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0029 0.0017 0.0155
Schistosoma mansoni hypothetical protein 0.0035 0.0025 0.1191
Loa Loa (eye worm) animal heme peroxidase 0.0042 0.0034 0.0034
Brugia malayi hypothetical protein 0.0026 0.0013 0.0013
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0029 0.0017 0.0017
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.0013 0.4909
Echinococcus granulosus geminin 0.0172 0.0208 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0016 0.0000034955 0.0002
Trichomonas vaginalis conserved hypothetical protein 0.0035 0.0026 0.5
Loa Loa (eye worm) hypothetical protein 0.0029 0.0017 0.0017
Loa Loa (eye worm) hypothetical protein 0.0042 0.0034 0.0034
Loa Loa (eye worm) hypothetical protein 0.0042 0.0034 0.0034
Echinococcus granulosus FTZ F1 alpha 0.0029 0.0017 0.0804
Onchocerca volvulus Dual oxidase homolog 0.0042 0.0034 0.0018
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0029 0.0017 0.0017
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0016 0.0000034955 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0029 0.0017 0.0017
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0029 0.0017 0.0017
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0029 0.0017 0.0155
Brugia malayi Animal haem peroxidase family protein 0.0042 0.0034 0.0034
Loa Loa (eye worm) hypothetical protein 0.0029 0.0017 0.0017
Entamoeba histolytica hypothetical protein 0.0035 0.0026 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0029 0.0017 0.0804
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0029 0.0017 0.0017
Loa Loa (eye worm) ICD-1 protein 0.0035 0.0026 0.0026
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0029 0.0017 0.0017
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0029 0.0017 0.0804
Loa Loa (eye worm) hypothetical protein 0.0029 0.0017 0.0017
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0046 0.0046
Trypanosoma brucei transcription factor BTF3, putative 0.0035 0.0026 1
Brugia malayi Animal haem peroxidase family protein 0.0042 0.0034 0.0034
Loa Loa (eye worm) steroid hormone receptor 0.0029 0.0017 0.0017
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0029 0.0017 0.0804
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0029 0.0017 0.0804
Loa Loa (eye worm) hypothetical protein 0.0042 0.0034 0.0034
Loa Loa (eye worm) blistered cuticle protein 3 0.0042 0.0034 0.0034
Toxoplasma gondii NAC domain-containing protein 0.0035 0.0026 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0046 0.0046
Loa Loa (eye worm) hypothetical protein 0.7503 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0029 0.0017 0.0017
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0029 0.0017 0.0155
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0029 0.0017 0.0804
Brugia malayi isocitrate dehydrogenase 0.0016 0.0000034955 0.0000034955
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0029 0.0017 0.0804
Loa Loa (eye worm) hypothetical protein 0.0029 0.0017 0.0017
Onchocerca volvulus 0.0042 0.0034 0.0018
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0029 0.0017 0.0017
Brugia malayi nuclear hormone receptor 0.0029 0.0017 0.0017
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0029 0.0017 0.0017
Loa Loa (eye worm) hypothetical protein 0.0268 0.0337 0.0337
Onchocerca volvulus Peroxidasin homolog 0.0042 0.0034 0.0018
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0029 0.0017 0.0017
Brugia malayi hypothetical protein 0.0017 0.0001 0.0001
Onchocerca volvulus 0.0042 0.0034 0.0018
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0029 0.0017 0.0804
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0029 0.0017 0.0804
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0013 0.4909
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0029 0.0017 0.0017
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0029 0.0017 0.0804
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0025 0.0025
Schistosoma mansoni coup transcription factor 0.0029 0.0017 0.0804
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0029 0.0017 0.0017
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0029 0.0017 0.0155
Brugia malayi steroid hormone receptor 0.0029 0.0017 0.0017
Schistosoma mansoni peroxidasin 0.0042 0.0034 0.1654
Loa Loa (eye worm) hypothetical protein 0.0042 0.0034 0.0034
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0029 0.0017 0.0017
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0029 0.0017 0.0017
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0046 0.0046
Plasmodium vivax basic transcription factor 3b, putative 0.0035 0.0026 1
Brugia malayi Isocitrate dehydrogenase 0.0016 0.0000034955 0.0000034955
Schistosoma mansoni hypothetical protein 0.0172 0.0208 1
Leishmania major basic transcription factor 3a, putative 0.0035 0.0026 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0017 0.0017
Trichomonas vaginalis conserved hypothetical protein 0.0035 0.0026 0.5
Brugia malayi Blistered cuticle protein 3 0.0042 0.0034 0.0034
Echinococcus granulosus ecdysone induced protein 78C 0.0029 0.0017 0.0804
Loa Loa (eye worm) hypothetical protein 0.0042 0.0034 0.0034
Loa Loa (eye worm) animal heme peroxidase 0.0042 0.0034 0.0034
Onchocerca volvulus Phospholipase A2 homolog 0.3337 0.4436 0.4426
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0029 0.0017 0.0804
Loa Loa (eye worm) hypothetical protein 0.0042 0.0034 0.0034
Echinococcus multilocularis geminin 0.0172 0.0208 0.1933
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0029 0.0017 0.0155
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0029 0.0017 0.0804
Schistosoma mansoni steroid hormone receptor ad4bp 0.0029 0.0017 0.0804
Loa Loa (eye worm) hypothetical protein 0.0042 0.0034 0.0034
Onchocerca volvulus Peroxidase homolog 0.0042 0.0034 0.0018
Echinococcus multilocularis ecdysone induced protein 78C 0.0029 0.0017 0.0155
Loa Loa (eye worm) hypothetical protein 0.0042 0.0034 0.0034
Brugia malayi hypothetical protein 0.0042 0.0034 0.0034
Loa Loa (eye worm) hypothetical protein 0.0051 0.0046 0.0046
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0029 0.0017 0.0804
Onchocerca volvulus Chorion peroxidase homolog 0.0042 0.0034 0.0018
Trichomonas vaginalis conserved hypothetical protein 0.0035 0.0026 0.5
Loa Loa (eye worm) hypothetical protein 0.0029 0.0017 0.0017
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0029 0.0017 0.0017
Brugia malayi Animal haem peroxidase family protein 0.0042 0.0034 0.0034
Loa Loa (eye worm) hypothetical protein 0.0042 0.0034 0.0034
Loa Loa (eye worm) isocitrate dehydrogenase 0.0016 0.0000034955 0.0000034955
Loa Loa (eye worm) animal heme peroxidase 0.0042 0.0034 0.0034
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0013 0.4909
Onchocerca volvulus Phospholipase A2 homolog 0.7503 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0029 0.0017 0.0017
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0013 0.4909
Brugia malayi photoreceptor-specific nuclear receptor 0.0268 0.0337 0.0337
Echinococcus multilocularis thyroid hormone receptor alpha 0.0029 0.0017 0.0155
Brugia malayi Animal haem peroxidase family protein 0.0042 0.0034 0.0034
Brugia malayi nuclear receptor NHR-88 0.0029 0.0017 0.0017
Trypanosoma cruzi transcription factor btf3, putative 0.0035 0.0026 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0017 0.0017
Brugia malayi Animal haem peroxidase family protein 0.0042 0.0034 0.0034
Loa Loa (eye worm) hypothetical protein 0.0026 0.0013 0.0013
Brugia malayi Peroxidasin 0.0042 0.0034 0.0034
Echinococcus multilocularis FTZ F1 alpha 0.0029 0.0017 0.0155
Loa Loa (eye worm) hypothetical protein 0.0042 0.0034 0.0034
Loa Loa (eye worm) animal heme peroxidase 0.0042 0.0034 0.0034
Loa Loa (eye worm) hypothetical protein 0.3337 0.4436 0.4436
Echinococcus multilocularis peroxidasin 0.0042 0.0034 0.032
Echinococcus granulosus peroxidasin 0.0042 0.0034 0.1654
Schistosoma mansoni transcription factor btf3 0.0035 0.0026 0.1249
Brugia malayi beta-NAC-like protein 0.0035 0.0026 0.0026
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0823 0.1077 1
Onchocerca volvulus Peroxidasin homolog 0.0042 0.0034 0.0018
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0013 0.4909
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.0013 0.4909
Loa Loa (eye worm) hypothetical protein 0.0042 0.0034 0.0034
Schistosoma mansoni thyroid hormone receptor 0.0029 0.0017 0.0804
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0029 0.0017 0.0155
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0029 0.0017 0.0017
Entamoeba histolytica transcription factor BTF3, putative 0.0035 0.0026 0.5
Loa Loa (eye worm) hypothetical protein 0.0042 0.0034 0.0034
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0029 0.0017 0.0017
Trypanosoma cruzi transcription factor btf3, putative 0.0035 0.0026 1
Echinococcus multilocularis transcription factor btf3 0.0035 0.0026 0.0241
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0029 0.0017 0.0804
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0016 0.0000034955 0.0002
Onchocerca volvulus 0.0042 0.0034 0.0018
Schistosoma mansoni retinoic acid receptor RXR 0.0029 0.0017 0.0804
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0029 0.0017 0.0017
Schistosoma mansoni nuclear hormone receptor 0.0029 0.0017 0.0804
Plasmodium falciparum basic transcription factor 3b, putative 0.0035 0.0026 1
Schistosoma mansoni thyroid hormone receptor 0.0029 0.0017 0.0804
Schistosoma mansoni hypothetical protein 0.0172 0.0208 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0034 0.0034

Activities

Activity type Activity value Assay description Source Reference
Change (functional) b 0 % Tested for analgesic activity, using Tail-Flick test in Mice at the dose of 0.5 ug/mouse administered icv after 5 min; Signs neurotoxicity consisting of motor incoordination, signs of respiratory disturbances, and barrel rotations ChEMBL. 3625710
Change (functional) b 0 % Tested for analgesic activity, using Tail-Flick test in Mice at the dose of 0.5 ug/mouse administered icv after 30 min; Signs neurotoxicity consisting of motor incoordination, signs of respiratory disturbances, and barrel rotations ChEMBL. 3625710
Change (functional) b 0 % Tested for analgesic activity, using Tail-Flick test in Mice at the dose of 0.5 ug/mouse administered icv after 60 min; Signs neurotoxicity consisting of motor incoordination, signs of respiratory disturbances, and barrel rotations ChEMBL. 3625710
Change (functional) = 21 % Tested for analgesic activity, using Tail-Flick test in Mice at the dose of 0.1 ug/mouse administered icv after 5 min. ChEMBL. 3625710
Change (functional) = 21 % Tested for analgesic activity, using Tail-Flick test in Mice at the dose of 0.1 ug/mouse administered icv after 5 min. ChEMBL. 3625710
Change (functional) = 23 % Tested for analgesic activity, using Tail-Flick test in Mice at the dose of 0.1 ug/mouse administered icv after 30 min. ChEMBL. 3625710
Change (functional) = 23 % Tested for analgesic activity, using Tail-Flick test in Mice at the dose of 0.1 ug/mouse administered icv after 30 min. ChEMBL. 3625710
Change (functional) = 28 % Tested for analgesic activity, using Tail-Flick test in Mice at the dose of 0.1 ug/mouse administered icv after 60 min. ChEMBL. 3625710
Change (functional) = 28 % Tested for analgesic activity, using Tail-Flick test in Mice at the dose of 0.1 ug/mouse administered icv after 60 min. ChEMBL. 3625710

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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