Detailed information for compound 68449

Basic information

Technical information
  • TDR Targets ID: 68449
  • Name: 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoy l]-N-(4-methoxyphenyl)thiophene-2-carboxamide
  • MW: 472.333 | Formula: C16H14BrN3O5S2
  • H donors: 2 H acceptors: 4 LogP: 3.14 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)NC(=O)c1sccc1S(=O)(=O)Nc1onc(c1Br)C
  • InChi: 1S/C16H14BrN3O5S2/c1-9-13(17)16(25-19-9)20-27(22,23)12-7-8-26-14(12)15(21)18-10-3-5-11(24-2)6-4-10/h3-8,20H,1-2H3,(H,18,21)
  • InChiKey: GQNVKBUSESBTBX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[(4-bromo-3-methyl-isoxazol-5-yl)sulfamoyl]-N-(4-methoxyphenyl)thiophene-2-carboxamide
  • 3-[(4-bromo-3-methyl-5-isoxazolyl)sulfamoyl]-N-(4-methoxyphenyl)-2-thiophenecarboxamide

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
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0064 0.0289 0.0346
Plasmodium falciparum importin beta, putative 0.0087 0.0547 0.0469
Plasmodium falciparum enoyl-acyl carrier reductase 0.0553 0.5792 1
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.0553 0.5792 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0149 0.1251 0.4007
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0044 0.007 0.0223
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0315 0.3121 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.007 0.0362 0.0626
Brugia malayi RNA, U transporter 1 0.0247 0.2348 0.2809
Toxoplasma gondii hypothetical protein 0.0051 0.0143 0.0247
Loa Loa (eye worm) hypothetical protein 0.0781 0.836 0.836
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0315 0.3121 1
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0553 0.5792 1
Schistosoma mansoni hypothetical protein 0.0187 0.1672 0.1672
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0926 1 1
Entamoeba histolytica hypothetical protein 0.007 0.0362 1
Trichomonas vaginalis hypothetical protein 0.0553 0.5792 1
Trichomonas vaginalis ran, putative 0.0064 0.0289 0.0499
Echinococcus multilocularis muscleblind protein 1 0.0781 0.836 0.836
Schistosoma mansoni importin beta-1 0.0087 0.0547 0.0547
Trichomonas vaginalis Importin beta-1 subunit, putative 0.007 0.0362 0.0626
Toxoplasma gondii HEAT repeat-containing protein 0.0087 0.0547 0.0945
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0315 0.3121 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.064 0.064
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0553 0.5792 1
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0553 0.5792 1
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0064 0.0289 0.0927
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0095 0.064 0.064
Trichomonas vaginalis importin beta-1, putative 0.007 0.0362 0.0626
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0064 0.0289 0.0499
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0064 0.0289 0.0289
Schistosoma mansoni hypothetical protein 0.0926 1 1
Loa Loa (eye worm) hypothetical protein 0.0781 0.836 0.836
Schistosoma mansoni ran 0.0064 0.0289 0.0289
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0054 0.0179 0.0573
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0149 0.1251 0.4007
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0553 0.5792 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0095 0.064 0.064
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0553 0.5792 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0095 0.064 0.064
Echinococcus multilocularis muscleblind protein 0.0781 0.836 0.836
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0044 0.007 0.0223
Mycobacterium tuberculosis Possible penicillin-binding protein 0.024 0.2275 0.1917
Leishmania major mitochondrial DNA polymerase beta 0.0315 0.3121 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0087 0.0547 0.1753
Trypanosoma cruzi importin beta-1 subunit, putative 0.007 0.0362 0.1161
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0044 0.007 0.0223
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0064 0.0289 0.0927
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0044 0.007 0.0223
Trypanosoma brucei importin beta-1 subunit, putative 0.0087 0.0547 0.1753
Echinococcus granulosus geminin 0.0187 0.1672 0.1672
Echinococcus granulosus muscleblind protein 0.0781 0.836 0.836
Echinococcus multilocularis geminin 0.0187 0.1672 0.1672
Brugia malayi Importin beta-1 subunit 0.0087 0.0547 0.0655
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0064 0.0289 0.0289
Entamoeba histolytica Ran family GTPase 0.0064 0.0289 0.7981
Echinococcus granulosus GTP binding nuclear protein Ran 0.0064 0.0289 0.0289
Schistosoma mansoni cellular tumor antigen P53 0.0048 0.0112 0.0112
Schistosoma mansoni ran 0.0064 0.0289 0.0289
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0064 0.0289 0.5
Loa Loa (eye worm) hypothetical protein 0.0087 0.0547 0.0547
Schistosoma mansoni hypothetical protein 0.0187 0.1672 0.1672
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0064 0.0289 0.0927
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0095 0.064 0.0766
Brugia malayi Muscleblind-like protein 0.0781 0.836 1
Echinococcus multilocularis importin subunit beta 1 0.0087 0.0547 0.0547
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0553 0.5792 1
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0149 0.1251 0.4007
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.064 0.064
Echinococcus granulosus importin subunit beta 1 0.0087 0.0547 0.0547
Onchocerca volvulus 0.0048 0.0112 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.064 0.064
Echinococcus multilocularis snurportin 1 0.0926 1 1
Echinococcus multilocularis tumor protein p63 0.0329 0.3273 0.3273
Plasmodium vivax importin-beta 2, putative 0.0087 0.0547 0.0469
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0095 0.064 0.064
Leishmania major importin beta-1 subunit, putative 0.007 0.0362 0.1161
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0095 0.064 0.064
Mycobacterium ulcerans hypothetical protein 0.0166 0.1441 0.2487
Echinococcus granulosus tumor protein p63 0.0329 0.3273 0.3273
Loa Loa (eye worm) hypothetical protein 0.0048 0.0112 0.0112
Leishmania major GTP-binding protein, putative 0.0064 0.0289 0.0927

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 24 nM In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay ChEMBL. 9171877
IC50 (binding) = 24 nM In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay ChEMBL. 9171877
IC50 (binding) = 30200 nM In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay ChEMBL. 9171877
IC50 (binding) = 30200 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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