Detailed information for compound 66850

Basic information

Technical information
  • TDR Targets ID: 66850
  • Name: 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamo yl]-N-(2-hydroxy-4-methylphenyl)thiophene-2-c arboxamide
  • MW: 427.882 | Formula: C16H14ClN3O5S2
  • H donors: 3 H acceptors: 5 LogP: 3.11 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(c(c1)O)NC(=O)c1sccc1S(=O)(=O)Nc1onc(c1Cl)C
  • InChi: 1S/C16H14ClN3O5S2/c1-8-3-4-10(11(21)7-8)18-15(22)14-12(5-6-26-14)27(23,24)20-16-13(17)9(2)19-25-16/h3-7,20-21H,1-2H3,(H,18,22)
  • InChiKey: BYVAPURPCHCYSP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[(4-chloro-3-methyl-isoxazol-5-yl)sulfamoyl]-N-(2-hydroxy-4-methyl-phenyl)thiophene-2-carboxamide
  • 3-[(4-chloro-3-methyl-5-isoxazolyl)sulfamoyl]-N-(2-hydroxy-4-methylphenyl)-2-thiophenecarboxamide
  • 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(2-hydroxy-4-methyl-phenyl)thiophene-2-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens endothelin receptor type B 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
Toxoplasma gondii Ferredoxin-fold anticodon binding domain-containing protein 0.0257 0.2347 1
Brugia malayi phenylalanyl-tRNA synthetase, mitochondrial precursor, putative 0.0257 0.2347 1
Schistosoma mansoni phenylalanyl-tRNA synthetase mitochondrial 0.0257 0.2347 1
Leishmania major phenylalanyl-tRNA synthetase alpha chain, putative 0.0211 0.1642 0.5
Mycobacterium tuberculosis Probable phenylalanyl-tRNA synthetase, alpha chain PheS 0.076 1 0.5
Trypanosoma cruzi phenylalanyl-tRNA synthetase alpha chain, putative 0.0211 0.1642 0.5
Echinococcus granulosus phenylalanyl tRNA synthetase 0.0257 0.2347 1
Entamoeba histolytica phenylalanyl-tRNA synthetase alpha subunit, putative 0.0211 0.1642 0.5
Mycobacterium ulcerans phenylalanyl-tRNA synthetase subunit alpha 0.076 1 0.5
Schistosoma mansoni phenylalanyl-tRNA synthetase subunit alpha 0.0211 0.1642 0.6909
Plasmodium falciparum phenylalanine--tRNA ligase alpha subunit 0.0211 0.1642 0.5116
Treponema pallidum phenylalanyl-tRNA synthetase subunit alpha 0.0211 0.1642 0.5
Plasmodium vivax phenylalanine--tRNA ligase, putative 0.0257 0.2347 1
Giardia lamblia Phenylalanyl-tRNA synthetase alpha chain 0.0211 0.1642 0.5
Plasmodium falciparum phenylalanine--tRNA ligase 0.0257 0.2347 1
Mycobacterium leprae Probable phenylalanyl-tRNA synthetase, alpha chain PheS 0.0103 0 0.5
Loa Loa (eye worm) phenylalanyl-tRNA synthetase 0.0257 0.2347 1
Plasmodium vivax phenylalanine--tRNA ligase alpha subunit, putative 0.0211 0.1642 0.6909
Echinococcus multilocularis phenylalanyl tRNA synthetase 0.0257 0.2347 1
Trichomonas vaginalis phenylalanyl-tRNA synthetase alpha chain, putative 0.0211 0.1642 1
Trypanosoma brucei phenylalanyl-tRNA synthetase alpha chain, putative 0.0211 0.1642 0.5
Wolbachia endosymbiont of Brugia malayi phenylalanyl-tRNA synthetase subunit alpha 0.076 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6.6 nM In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay ChEMBL. 9171877
IC50 (binding) = 6.6 nM In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay ChEMBL. 9171877
IC50 (binding) = 8240 nM In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay ChEMBL. 9171877
IC50 (binding) = 8240 nM In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay ChEMBL. 9171877

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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