Detailed information for compound 258554

Basic information

Technical information
  • TDR Targets ID: 258554
  • Name: N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[3-(2-meth ylpropyl)phenyl]benzenesulfonamide
  • MW: 384.492 | Formula: C21H24N2O3S
  • H donors: 1 H acceptors: 3 LogP: 5.21 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(Cc1cccc(c1)c1ccccc1S(=O)(=O)Nc1onc(c1C)C)C
  • InChi: 1S/C21H24N2O3S/c1-14(2)12-17-8-7-9-18(13-17)19-10-5-6-11-20(19)27(24,25)23-21-15(3)16(4)22-26-21/h5-11,13-14,23H,12H2,1-4H3
  • InChiKey: RGMUVVJRXOYNQJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(3,4-dimethylisoxazol-5-yl)-2-(3-isobutylphenyl)benzenesulfonamide
  • N-(3,4-dimethyl-5-isoxazolyl)-2-(3-isobutylphenyl)benzenesulfonamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Endothelin receptor ET-A Starlite/ChEMBL References
Rattus norvegicus Endothelin receptor ET-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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Endothelin receptor ET-A   426 aa 412 aa 20.1 %
Onchocerca volvulus Endothelin receptor ET-B   442 aa 445 aa 20.9 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Endothelin receptor ET-A   426 aa 412 aa 21.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis adam 17 protease 0.0212 0.0096 0.2792
Trypanosoma brucei Peptide deformylase 2 0.32 0.3716 0.5
Mycobacterium tuberculosis Possible exported protein 0.1086 0.1155 0.1148
Mycobacterium ulcerans peptide deformylase 0.8386 1 1
Brugia malayi Matrixin family protein 0.0276 0.0174 1
Trypanosoma brucei Polypeptide deformylase 1 0.32 0.3716 0.5
Plasmodium vivax peptide deformylase, putative 0.8386 1 0.5
Trypanosoma cruzi Peptide deformylase 2, putative 0.32 0.3716 0.5
Loa Loa (eye worm) matrixin family protein 0.0276 0.0174 0.4483
Onchocerca volvulus Matrix metalloproteinase homolog 0.0253 0.0146 1
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.32 0.3716 0.5
Treponema pallidum polypeptide deformylase (def) 0.8386 1 0.5
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0415 0.0342 1
Brugia malayi Hemopexin family protein 0.0162 0.0035 0.1666
Schistosoma mansoni ADAM17 peptidase (M12 family) 0.0212 0.0096 1
Plasmodium falciparum peptide deformylase 0.8386 1 0.5
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.8386 1 1
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.8386 1 1
Echinococcus granulosus adam 17 protease 0.0233 0.0121 0.3539
Loa Loa (eye worm) matrixin family protein 0.0253 0.0146 0.3736
Trypanosoma cruzi Peptide deformylase 2, putative 0.32 0.3716 0.5
Toxoplasma gondii hypothetical protein 0.8386 1 0.5
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.8386 1 0.5
Leishmania major polypeptide deformylase-like protein, putative 0.32 0.3716 0.5
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.32 0.3716 0.5
Loa Loa (eye worm) hypothetical protein 0.0445 0.0378 1
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0415 0.0342 1
Onchocerca volvulus Matrilysin homolog 0.0253 0.0146 1

Activities

Activity type Activity value Assay description Source Reference
Kb app (binding) = 1 uM Ability to inhibit Endothelin A receptor induced contractions in rabbit carotid artery rings (ETA) was determined in an in vitro functional assay. ChEMBL. 9857090
Kb app (binding) = 1 uM Ability to inhibit Endothelin A receptor induced contractions in rabbit carotid artery rings (ETA) was determined in an in vitro functional assay. ChEMBL. 9857090
Ki (binding) = 0.19 uM Ability of the compound to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor ChEMBL. 9857090
Ki (binding) = 0.19 uM Ability of the compound to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor ChEMBL. 9857090
Ki (binding) = 5.6 uM Ability to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat cerebellum (Endothelin B receptor) ChEMBL. 9857090
Ki (binding) = 5.6 uM Ability to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat cerebellum (Endothelin B receptor) ChEMBL. 9857090

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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