Detailed information for compound 1730168

Basic information

Technical information
  • TDR Targets ID: 1730168
  • Name: 5-(5-methyl-4-nitrothiophen-2-yl)-1,3,4-oxath iazol-2-one
  • MW: 244.248 | Formula: C7H4N2O4S2
  • H donors: 0 H acceptors: 3 LogP: 2.38 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1snc(o1)c1sc(c(c1)[N+](=O)[O-])C
  • InChi: 1S/C7H4N2O4S2/c1-3-4(9(11)12)2-5(14-3)6-8-15-7(10)13-6/h2H,1H3
  • InChiKey: ILBBOKHACYTXRK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-(5-methyl-4-nitro-2-thienyl)-1,3,4-oxathiazol-2-one
  • 5-(5-methyl-4-nitro-thiophen-2-yl)-1,3,4-oxathiazol-2-one
  • EU-0068868
  • ZINC02473735

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens proteasome (prosome, macropain) subunit, beta type, 8 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania braziliensis proteasome beta 5 subunit, putative Get druggable targets OG5_127100 All targets in OG5_127100
Leishmania donovani proteasome subunit beta type-5, putative Get druggable targets OG5_127100 All targets in OG5_127100
Brugia malayi Proteasome A-type and B-type family protein Get druggable targets OG5_127100 All targets in OG5_127100
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. Get druggable targets OG5_127100 All targets in OG5_127100
Plasmodium yoelii proteosome PSMB5/8 protein Get druggable targets OG5_127100 All targets in OG5_127100
Schistosoma japonicum ko:K02737 20S proteasome subunit beta 5, putative Get druggable targets OG5_127100 All targets in OG5_127100
Theileria parva proteasome subunit beta type 5, putative Get druggable targets OG5_127100 All targets in OG5_127100
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative Get druggable targets OG5_127100 All targets in OG5_127100
Leishmania major proteasome beta 5 subunit, putative Get druggable targets OG5_127100 All targets in OG5_127100
Plasmodium vivax proteasome subunit beta type-5, putative Get druggable targets OG5_127100 All targets in OG5_127100
Candida albicans proteasome subunit Get druggable targets OG5_127100 All targets in OG5_127100
Candida albicans proteasome subunit Get druggable targets OG5_127100 All targets in OG5_127100
Neospora caninum Family T1, proteasome beta subunit, threonine peptidase, related Get druggable targets OG5_127100 All targets in OG5_127100
Trypanosoma congolense proteasome subunit beta type-5, putative Get druggable targets OG5_127100 All targets in OG5_127100
Echinococcus multilocularis proteasome (prosome, macropain) Get druggable targets OG5_127100 All targets in OG5_127100
Mycobacterium ulcerans proteasome PrcB Get druggable targets OG5_127100 All targets in OG5_127100
Trypanosoma cruzi proteasome subunit beta type-5, putative Get druggable targets OG5_127100 All targets in OG5_127100
Babesia bovis proteasome epsilon subunit, putative Get druggable targets OG5_127100 All targets in OG5_127100
Plasmodium berghei proteasome subunit beta type-5, putative Get druggable targets OG5_127100 All targets in OG5_127100
Loa Loa (eye worm) proteasome A-type and B-type family protein Get druggable targets OG5_127100 All targets in OG5_127100
Trypanosoma cruzi proteasome subunit beta type-5, putative Get druggable targets OG5_127100 All targets in OG5_127100
Echinococcus granulosus proteasome prosome macropain Get druggable targets OG5_127100 All targets in OG5_127100
Mycobacterium leprae proteasome (beta subunit) PrcB Get druggable targets OG5_127100 All targets in OG5_127100
Trypanosoma brucei gambiense proteasome beta 5 subunit, putative Get druggable targets OG5_127100 All targets in OG5_127100
Leishmania mexicana proteasome beta 5 subunit, putative Get druggable targets OG5_127100 All targets in OG5_127100
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_127100 All targets in OG5_127100
Cryptosporidium parvum Pre2p/proteasome subunit beta type 5; NTN hydrolase fold Get druggable targets OG5_127100 All targets in OG5_127100
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase Get druggable targets OG5_127100 All targets in OG5_127100
Trypanosoma brucei proteasome subunit beta type-5, putative Get druggable targets OG5_127100 All targets in OG5_127100
Plasmodium knowlesi proteasome subunit beta type-5, putative Get druggable targets OG5_127100 All targets in OG5_127100
Leishmania infantum proteasome beta 5 subunit, putative Get druggable targets OG5_127100 All targets in OG5_127100
Plasmodium falciparum proteasome subunit beta type-5 Get druggable targets OG5_127100 All targets in OG5_127100
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) Get druggable targets OG5_127100 All targets in OG5_127100
Giardia lamblia Proteasome subunit beta type 5 precursor Get druggable targets OG5_127100 All targets in OG5_127100
Toxoplasma gondii proteasome subunit beta type, putative Get druggable targets OG5_127100 All targets in OG5_127100
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii proteasome subunit beta type 1, putative proteasome (prosome, macropain) subunit, beta type, 8 272 aa 251 aa 23.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.1084 0.2267
Loa Loa (eye worm) MH2 domain-containing protein 0.0008 0.0086 0.013
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0086 0.4781 1
Brugia malayi hypothetical protein 0.0016 0.0562 0.0852
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.1084 0.2267
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.1084 0.2267
Schistosoma mansoni hypothetical protein 0.0011 0.0271 0.0567
Loa Loa (eye worm) hypothetical protein 0.0025 0.1084 0.1645
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0086 0.4781 0.7254
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0086 0.4781 1
Schistosoma mansoni smad1 5 8 and 0.0008 0.0086 0.018
Plasmodium vivax proteasome subunit beta type-5, putative 0.0086 0.4781 1
Brugia malayi Proteasome A-type and B-type family protein 0.0086 0.4781 0.7254
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.1084 0.2267
Schistosoma mansoni smad1 5 8 and 0.0008 0.0086 0.018
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.2538 0.5308
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0086 0.4781 1
Schistosoma mansoni Smad4 0.0008 0.0086 0.018
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0011 0.0271 0.0567
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.1084 0.2267
Echinococcus granulosus TGF beta signal transducer SmadC 0.0008 0.0086 0.018
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.6591 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0086 0.4781 1
Loa Loa (eye worm) Smad1 0.0008 0.0086 0.013
Leishmania major hypothetical protein, conserved 0.0025 0.1084 0.2267
Echinococcus granulosus mothers against decapentaplegic 5 0.0008 0.0086 0.018
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.2538 0.5308
Leishmania major proteasome beta 5 subunit, putative 0.0086 0.4781 1
Brugia malayi Smad1 0.0008 0.0086 0.013
Brugia malayi MH1 domain containing protein 0.0008 0.0086 0.013
Brugia malayi MH2 domain containing protein 0.0116 0.6591 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.2538 0.3851
Brugia malayi MH2 domain containing protein 0.0008 0.0086 0.013
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0086 0.4781 1
Toxoplasma gondii proteasome subunit beta type, putative 0.0086 0.4781 1
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0008 0.0086 0.018
Schistosoma mansoni smad1 5 8 and 0.0008 0.0086 0.018
Echinococcus multilocularis Smad4 0.0008 0.0086 0.018
Echinococcus multilocularis mothers against decapentaplegic 5 0.0008 0.0086 0.018
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0086 0.4781 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.1084 0.2267
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.6591 1
Brugia malayi MH1 domain containing protein 0.0008 0.0086 0.013
Loa Loa (eye worm) MH1 domain-containing protein 0.0008 0.0086 0.013
Mycobacterium ulcerans proteasome PrcB 0.0086 0.4781 0.4781
Brugia malayi hypothetical protein 0.0025 0.1084 0.1645
Echinococcus granulosus proteasome prosome macropain 0.0086 0.4781 1
Echinococcus multilocularis smad 0.0008 0.0086 0.018
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0011 0.0271 0.0567
Echinococcus multilocularis proteasome (prosome, macropain) 0.0086 0.4781 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.2538 0.5308
Schistosoma mansoni smad 0.0008 0.0086 0.018
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.2538 0.5308
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.2538 0.3851
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.2538 0.5308
Plasmodium falciparum proteasome subunit beta type-5 0.0086 0.4781 1
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0086 0.4781 1
Brugia malayi MH2 domain containing protein 0.0008 0.0086 0.013
Echinococcus granulosus smad 0.0008 0.0086 0.018
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.2538 0.5308
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0086 0.4781 0.4781
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.2538 0.5308
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0008 0.0086 0.018
Echinococcus granulosus Smad4 0.0008 0.0086 0.018
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.1084 0.2267
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0086 0.4781 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.22 uM Inhibition of immunoproteasome-20S subunit beta5i in human PBMC assessed as substrate hydrolysis using suc-LLVY-AMC as substrate preincubated for 15 mins prior to substrate challenge measured for 120 mins by fluorescence analysis ChEMBL. 24900849
Ki (binding) = 0.76 uM Inhibition of immunoproteasome-20S subunit beta5i in human PBMC assessed as substrate hydrolysis using suc-LLVY-AMC as substrate measured for 120 mins by fluorescence analysis ChEMBL. 24900849
Kinact (binding) = 0.77 10'3/s Inhibition of immunoproteasome-20S subunit beta5i in human PBMC assessed as substrate hydrolysis using suc-LLVY-AMC as substrate measured for 120 mins by fluorescence analysis ChEMBL. 24900849
MIC90 (functional) = 2 ug ml-1 Antitubercular activity against Mycobacterium tuberculosis H37Rv ATCC 27294 after 11 days by serial dilution method ChEMBL. 23337602
MIC99 (functional) = 1 ug ml-1 Antitubercular activity against Mycobacterium tuberculosis H37Rv ATCC 27294 after 11 days by serial dilution method ChEMBL. 23337602
Ratio (binding) = 1012.2 /M/s Ratio of Kinact to Ki for immunoproteasome-20S subunit beta5i in human PBMC using suc-LLVY-AMC as substrate measured for 120 mins by fluorescence analysis ChEMBL. 24900849

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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