Detailed information for compound 1521037

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 448.577 | Formula: C26H28N2O3S
  • H donors: 1 H acceptors: 2 LogP: 6.03 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC1N(C[C@H]2[C@H]1Nc1ccccc1C2c1ccccc1)OS(=O)(=O)c1ccc(cc1)C
  • InChi: 1S/C26H28N2O3S/c1-3-24-26-22(17-28(24)31-32(29,30)20-15-13-18(2)14-16-20)25(19-9-5-4-6-10-19)21-11-7-8-12-23(21)27-26/h4-16,22,24-27H,3,17H2,1-2H3/t22-,24?,25?,26-/m1/s1
  • InChiKey: URIVLHMLWRVACO-UGTDRXCCSA-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
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0041 0.018 0.0333
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0022 0.0019 0.0019
Loa Loa (eye worm) hypothetical protein 0.0041 0.018 0.018
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0041 0.018 0.018
Entamoeba histolytica hypothetical protein 0.0086 0.0558 1
Schistosoma mansoni transcription factor LCR-F1 0.004 0.0173 0.0321
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0041 0.018 0.0333
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0022 0.0019 0.0036
Echinococcus multilocularis geminin 0.0164 0.1204 0.2231
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0241 0.0241
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0041 0.018 0.0333
Brugia malayi nuclear hormone receptor 0.0041 0.018 0.018
Schistosoma mansoni retinoic acid receptor RXR 0.0041 0.018 0.0333
Loa Loa (eye worm) hypothetical protein 0.0022 0.0019 0.0019
Loa Loa (eye worm) hypothetical protein 0.0041 0.018 0.018
Brugia malayi Nuclear hormone receptor-like 1 0.0022 0.0019 0.0019
Echinococcus multilocularis musashi 0.0026 0.0057 0.0105
Loa Loa (eye worm) hypothetical protein 0.0022 0.0019 0.0019
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0041 0.018 0.0333
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0041 0.018 0.0333
Schistosoma mansoni thyroid hormone receptor 0.0041 0.018 0.0333
Schistosoma mansoni steroid hormone receptor ad4bp 0.0041 0.018 0.0333
Schistosoma mansoni thyroid hormone receptor 0.0041 0.018 0.0333
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0022 0.0019 0.0036
Onchocerca volvulus Protein ultraspiracle homolog 0.0041 0.018 0.1799
Brugia malayi hypothetical protein 0.0022 0.0019 0.0019
Echinococcus granulosus geminin 0.0164 0.1204 0.2231
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0041 0.018 0.0333
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0041 0.018 0.018
Trypanosoma cruzi squalene monooxygenase, putative 0.0521 0.4187 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0041 0.018 0.018
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0041 0.018 0.018
Echinococcus multilocularis FTZ F1 alpha 0.0041 0.018 0.0333
Entamoeba histolytica protein kinase, putative 0.0086 0.0558 1
Schistosoma mansoni nuclear hormone receptor 0.0041 0.018 0.0333
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0022 0.0019 0.0036
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0041 0.018 0.0333
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 0.0173 0.0321
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0041 0.018 0.018
Echinococcus granulosus FTZ F1 alpha 0.0041 0.018 0.0333
Echinococcus multilocularis ecdysone induced protein 78C 0.0041 0.018 0.0333
Echinococcus multilocularis jun protein 0.0177 0.1317 0.244
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0057 0.0057
Loa Loa (eye worm) hypothetical protein 0.0026 0.0053 0.0053
Brugia malayi bZIP transcription factor family protein 0.0177 0.1317 0.1317
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0041 0.018 0.0333
Schistosoma mansoni lamin 0.0026 0.0057 0.0105
Schistosoma mansoni hypothetical protein 0.004 0.0173 0.0321
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0041 0.018 0.018
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0041 0.018 0.0333
Loa Loa (eye worm) hypothetical protein 0.0022 0.0019 0.0019
Brugia malayi nuclear receptor NHR-88 0.0041 0.018 0.018
Echinococcus multilocularis dual specificity 0.0086 0.0558 0.1034
Echinococcus granulosus lamin 0.0026 0.0057 0.0105
Brugia malayi nuclear receptor RXR 0.0022 0.0019 0.0019
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0241 0.0241
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0041 0.018 0.018
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 0.0173 0.0321
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0022 0.0019 0.0036
Loa Loa (eye worm) hypothetical protein 0.0022 0.0019 0.0019
Loa Loa (eye worm) hypothetical protein 0.0041 0.018 0.018
Schistosoma mansoni RAR-like nuclear receptor 0.0041 0.018 0.0333
Loa Loa (eye worm) hypothetical protein 0.0172 0.1276 0.1276
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0041 0.018 0.0333
Echinococcus granulosus dual specificity 0.0086 0.0558 0.1034
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0041 0.018 0.0333
Onchocerca volvulus 0.0026 0.0057 0.0567
Brugia malayi hypothetical protein 0.004 0.0173 0.0173
Entamoeba histolytica protein kinase domain containing protein 0.0086 0.0558 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0041 0.018 0.018
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0041 0.018 0.018
Brugia malayi Nuclear hormone receptor-like 1 0.0041 0.018 0.018
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0041 0.018 0.018
Echinococcus granulosus jun protein 0.0177 0.1317 0.244
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0114 0.0114
Trypanosoma cruzi squalene monooxygenase, putative 0.0521 0.4187 1
Schistosoma mansoni microtubule-associated protein tau 0.0667 0.5397 1
Echinococcus granulosus microtubule associated protein 2 0.0667 0.5397 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0041 0.018 0.018
Schistosoma mansoni hypothetical protein 0.0164 0.1204 0.2231
Echinococcus granulosus intermediate filament protein 0.0026 0.0057 0.0105
Brugia malayi intermediate filament protein 0.0026 0.0057 0.0057
Brugia malayi Steroid receptor seven-up type 2 0.0041 0.018 0.018
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0177 0.1317 0.244
Schistosoma mansoni coup transcription factor 0.0041 0.018 0.0333
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0041 0.018 0.018
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0241 0.0241
Trypanosoma brucei squalene monooxygenase, putative 0.0521 0.4187 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0041 0.018 0.0333
Brugia malayi steroid hormone receptor 0.0041 0.018 0.018
Echinococcus multilocularis microtubule associated protein 2 0.0667 0.5397 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0241 0.0241
Loa Loa (eye worm) hypothetical protein 0.0086 0.0555 0.0555
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0041 0.018 0.018
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0041 0.018 0.0333
Loa Loa (eye worm) hypothetical protein 0.0041 0.018 0.018
Brugia malayi Protein kinase domain containing protein 0.0086 0.0558 0.0558
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0041 0.018 0.018
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0041 0.018 0.0333
Onchocerca volvulus 0.0041 0.018 0.1799
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0057 0.0057
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0041 0.018 0.018
Schistosoma mansoni jun-related protein 0.0144 0.104 0.1927
Schistosoma mansoni hypothetical protein 0.0164 0.1204 0.2231
Brugia malayi hypothetical protein 0.0022 0.0019 0.0019
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0177 0.1317 0.244
Schistosoma mansoni serine/threonine protein kinase 0.0086 0.0558 0.1034
Brugia malayi ecdysteroid receptor 0.0041 0.018 0.018
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0041 0.018 0.1799
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0086 0.0558 0.0558
Echinococcus multilocularis lamin dm0 0.0026 0.0057 0.0105
Onchocerca volvulus 0.0026 0.0057 0.0567
Brugia malayi Nuclear hormone receptor-like 1 0.0022 0.0019 0.0019
Loa Loa (eye worm) hypothetical protein 0.0026 0.0057 0.0057
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0057 0.0057
Leishmania major squalene monooxygenase-like protein 0.0521 0.4187 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0041 0.018 0.018
Loa Loa (eye worm) steroid hormone receptor 0.0041 0.018 0.018
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0041 0.018 0.018
Echinococcus multilocularis lamin 0.0026 0.0057 0.0105
Loa Loa (eye worm) hypothetical protein 0.0041 0.018 0.018
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0041 0.018 0.018
Loa Loa (eye worm) hypothetical protein 0.0086 0.0555 0.0555
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0041 0.018 0.0333
Echinococcus multilocularis thyroid hormone receptor alpha 0.0041 0.018 0.0333
Schistosoma mansoni hypothetical protein 0.0144 0.104 0.1927
Loa Loa (eye worm) hypothetical protein 0.0041 0.018 0.018
Loa Loa (eye worm) hypothetical protein 0.0041 0.018 0.018
Loa Loa (eye worm) hypothetical protein 0.0041 0.018 0.018
Onchocerca volvulus 0.0139 0.0999 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.0019 0.0019
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0041 0.018 0.0333
Brugia malayi hypothetical protein 0.0139 0.0999 0.0999
Onchocerca volvulus Bile acid receptor homolog 0.0041 0.018 0.1799
Loa Loa (eye worm) hypothetical protein 0.1219 1 1
Entamoeba histolytica protein kinase, putative 0.0086 0.0558 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0114 0.0114
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0041 0.018 0.018
Schistosoma mansoni hypothetical protein 0.0033 0.0114 0.0211
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0041 0.018 0.018
Brugia malayi photoreceptor-specific nuclear receptor 0.0041 0.018 0.018
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0041 0.018 0.0333
Schistosoma mansoni intermediate filament proteins 0.0026 0.0057 0.0105
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0041 0.018 0.0333
Echinococcus granulosus ecdysone induced protein 78C 0.0041 0.018 0.0333
Schistosoma mansoni lamin 0.0026 0.0057 0.0105
Schistosoma mansoni hypothetical protein 0.005 0.0256 0.0474
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0041 0.018 0.0333
Echinococcus granulosus lamin dm0 0.0026 0.0057 0.0105

Activities

Activity type Activity value Assay description Source Reference
IZ (functional) = 1 cm Antibacterial activity against Escherichia coli at 5 ug after 24 hrs by disc diffusion assay ChEMBL. 21444131
IZ (functional) = 1.6 cm Antibacterial activity against Escherichia coli at 10 ug after 24 hrs by disc diffusion assay ChEMBL. 21444131
IZ (functional) = 1.8 cm Antibacterial activity against Escherichia coli at 15 ug after 24 hrs by disc diffusion assay ChEMBL. 21444131
IZ (functional) = 2 cm Antibacterial activity against Escherichia coli at 20 ug after 24 hrs by disc diffusion assay ChEMBL. 21444131
IZ (functional) = 2.3 cm Antibacterial activity against Escherichia coli at 25 ug after 24 hrs by disc diffusion assay ChEMBL. 21444131
MIC50 (functional) = 64 ug ml-1 Antibacterial activity against Escherichia coli after 18 to 20 hrs by broth micro dilution assay ChEMBL. 21444131
MIC90 (functional) = 64 ug ml-1 Antibacterial activity against Escherichia coli after 18 to 20 hrs by broth micro dilution assay ChEMBL. 21444131

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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