Detailed information for compound 60478

Basic information

Technical information
  • TDR Targets ID: 60478
  • Name: 2-chloro-5-[2-[[2-hydroxy-3-[(3-oxo-4H-1,4-be nzothiazin-8-yl)oxy]propyl]amino]ethylamino]b enzenesulfonamide
  • MW: 486.993 | Formula: C19H23ClN4O5S2
  • H donors: 5 H acceptors: 4 LogP: 1.21 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(COc1cccc2c1SCC(=O)N2)CNCCNc1ccc(c(c1)S(=O)(=O)N)Cl
  • InChi: 1S/C19H23ClN4O5S2/c20-14-5-4-12(8-17(14)31(21,27)28)23-7-6-22-9-13(25)10-29-16-3-1-2-15-19(16)30-11-18(26)24-15/h1-5,8,13,22-23,25H,6-7,9-11H2,(H,24,26)(H2,21,27,28)
  • InChiKey: KKQBSEGENLKPKF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-chloro-5-[2-[[2-hydroxy-3-[(3-keto-4H-1,4-benzothiazin-8-yl)oxy]propyl]amino]ethylamino]benzenesulfonamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens adrenoceptor beta 1 Starlite/ChEMBL References

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
Loa Loa (eye worm) hypothetical protein 0.0064 1 1
Brugia malayi steroid hormone receptor 0.0064 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0064 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0064 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0064 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0064 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0064 1 1
Echinococcus granulosus FTZ F1 alpha 0.0064 1 1
Brugia malayi nuclear receptor NHR-88 0.0064 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0064 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0064 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0064 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0064 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0064 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0064 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0064 1 1
Schistosoma mansoni nuclear hormone receptor 0.0064 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0064 1 1
Loa Loa (eye worm) hypothetical protein 0.0064 1 1
Schistosoma mansoni coup transcription factor 0.0064 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0064 1 1
Loa Loa (eye worm) hypothetical protein 0.0064 1 1
Loa Loa (eye worm) hypothetical protein 0.0064 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0064 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0064 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0064 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0064 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0064 1 1
Schistosoma mansoni thyroid hormone receptor 0.0064 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0064 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0064 1 1
Loa Loa (eye worm) hypothetical protein 0.0064 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0064 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0064 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0064 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0064 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0064 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0064 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0064 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0064 1 1
Brugia malayi nuclear hormone receptor 0.0064 1 1
Loa Loa (eye worm) hypothetical protein 0.0064 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0064 1 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0064 1 0.5
Schistosoma mansoni thyroid hormone receptor 0.0064 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0064 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0064 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0064 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0064 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0064 1 1
Loa Loa (eye worm) hypothetical protein 0.0064 1 1
Onchocerca volvulus 0.0064 1 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0064 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0064 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0064 1 1
Loa Loa (eye worm) hypothetical protein 0.0064 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0064 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0064 1 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0064 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0064 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0064 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0064 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0064 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0064 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0064 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0064 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0064 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0064 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0064 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0064 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 1.1 m equiv kg-1 Saluretic activity was evaluated for K+ by flame photometry at 8 mg/kg perorally ChEMBL. 8093626
Activity (functional) = 1.2 m equiv kg-1 Saluretic activity was evaluated for K+ by flame photometry at 30 mg/kg perorally ChEMBL. 8093626
Activity (functional) = 1.3 m equiv kg-1 Saluretic activity was evaluated for K+ by flame photometry at 15 mg/kg perorally ChEMBL. 8093626
Activity (functional) = 2.1 m equiv kg-1 Saluretic activity was evaluated for Na+ by flame photometry at 8 mg/kg perorally ChEMBL. 8093626
Activity (functional) = 2.2 m equiv kg-1 Saluretic activity was evaluated for Na+ by flame photometry at 30 mg/kg perorally ChEMBL. 8093626
Activity (functional) = 2.6 m equiv kg-1 Saluretic activity was evaluated for Na+ by flame photometry at 15 mg/kg perorally ChEMBL. 8093626
ED50 (functional) = 0.96 mg kg-1 Beta-adrenoceptor blocking activity after intravenous dose as inhibition of isiprenaline-induced tachycardia in rats ChEMBL. 8093626
ED50 (functional) = 0.96 mg kg-1 Beta-adrenoceptor blocking activity after intravenous dose as inhibition of isiprenaline-induced tachycardia in rats ChEMBL. 8093626
ED50 (functional) = 56.37 mg kg-1 beta-adrenoceptor blocking activity of the perorally administered compound was evaluated by inhibition of isiprenaline-induced tachycardia in rats ChEMBL. 8093626
ED50 (functional) = 56.37 mg kg-1 beta-adrenoceptor blocking activity of the perorally administered compound was evaluated by inhibition of isiprenaline-induced tachycardia in rats ChEMBL. 8093626
Ki (binding) = 7.8 nM Inhibition of [3H]-Dihydroalprenolol binding to beta 1 adrenoceptor from turkey erythrocyte membranes. ChEMBL. 8093626
Ki (binding) = 7.8 nM Inhibition of [3H]-Dihydroalprenolol binding to beta 1 adrenoceptor from turkey erythrocyte membranes. ChEMBL. 8093626
Ratio (functional) = 1.8 Ratio of saluretic activity for Na+ over saluretic activity of K+ in rats after peroral administration of 30 mg/kg of compound ChEMBL. 8093626
Ratio (functional) = 1.9 Ratio of saluretic activity for Na+ over saluretic activity of K+ in rats after peroral administration of 8 mg/kg of compound ChEMBL. 8093626
Ratio (functional) = 2 Ratio of saluretic activity for Na+ over saluretic activity of K+ in rats after peroral administration of 15 mg/kg of compound ChEMBL. 8093626
Urinary output (functional) = 2.6 ml Diuretic activity given as urinary output of 8 mg/kg perorally administered compound in rats ChEMBL. 8093626
Urinary output (functional) = 3.1 ml Diuretic activity given as urinary output of 30 mg/kg perorally administered compound in rats ChEMBL. 8093626
Urinary output (functional) = 3.3 ml Diuretic activity given as urinary output of 15 mg/kg perorally administered compound in rats ChEMBL. 8093626

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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