Detailed information for compound 1451459

Basic information

Technical information
  • TDR Targets ID: 1451459
  • Name: 1-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadia zol-2-yl]sulfanyl]propan-2-one
  • MW: 239.251 | Formula: C9H9N3O3S
  • H donors: 0 H acceptors: 4 LogP: 0.89 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)CSc1nnc(o1)c1noc(c1)C
  • InChi: 1S/C9H9N3O3S/c1-5(13)4-16-9-11-10-8(14-9)7-3-6(2)15-12-7/h3H,4H2,1-2H3
  • InChiKey: WGVFWZDSJUZCAO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[[5-(5-methylisoxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one
  • 1-[[5-(5-methyl-3-isoxazolyl)-1,3,4-oxadiazol-2-yl]thio]propan-2-one
  • 1-[[5-(5-methylisoxazol-3-yl)-1,3,4-oxadiazol-2-yl]thio]acetone
  • 1-[5-(5-Methyl-isoxazol-3-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-propan-2-one
  • ASN 08214682
  • MLS000708346
  • SMR000287813
  • ZINC01337625

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4E Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) latrophilin receptor protein 2 0.0018 0.0023 0.0039
Schistosoma mansoni carbonic anhydrase-related 0.0284 0.21 0.2838
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0069 0.0422 0.067
Echinococcus granulosus cathepsin L cysteine proteinase 0.0018 0.0025 0.0043
Echinococcus multilocularis phd:f box containing protein 0.0019 0.0032 0.0055
Echinococcus granulosus smad 0.0017 0.0018 0.0031
Loa Loa (eye worm) hypothetical protein 0.0056 0.0322 0.055
Plasmodium vivax JmjC domain containing protein 0.0019 0.0032 1
Schistosoma mansoni hypothetical protein 0.0018 0.0023 0.0031
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 0.0438 0.0591
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.0965 0.7401 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0019 0.0032 0.0055
Loa Loa (eye worm) jmjC domain-containing protein 0.0019 0.0032 0.0055
Echinococcus granulosus carbonic anhydrase II 0.0766 0.5852 1
Echinococcus granulosus nuclear factor of activated T cells 5 0.0075 0.0472 0.0806
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0069 0.0422 0.067
Loa Loa (eye worm) jmjC domain-containing protein 0.0071 0.0438 0.0748
Schistosoma mansoni phosphatidylserine receptor 0.0019 0.0032 0.0043
Brugia malayi Latrophilin receptor protein 2 0.0018 0.0023 0.0008
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.0322 0.055
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0284 0.21 0.3569
Echinococcus granulosus cathepsin l1 0.0018 0.0025 0.0043
Leishmania major cathepsin L-like protease 0.0069 0.0422 0.0537
Loa Loa (eye worm) MH2 domain-containing protein 0.0017 0.0018 0.0031
Schistosoma mansoni cathepsin F (C01 family) 0.0018 0.0025 0.0034
Echinococcus granulosus lysine specific demethylase 5A 0.0071 0.0438 0.0748
Echinococcus multilocularis mothers against decapentaplegic 5 0.0017 0.0018 0.0031
Loa Loa (eye worm) hypothetical protein 0.0284 0.21 0.3589
Schistosoma mansoni phd/f-box containing protein 0.0019 0.0032 0.0043
Brugia malayi Cathepsin L-like precursor 0.0018 0.0025 0.0012
Loa Loa (eye worm) carbonic anhydrase 3 0.0766 0.5852 1
Brugia malayi jmjC domain containing protein 0.0071 0.0438 0.0719
Brugia malayi jmjC domain containing protein 0.0019 0.0032 0.0023
Echinococcus multilocularis carbonic anhydrase 0.0284 0.21 0.3589
Schistosoma mansoni smad1 5 8 and 0.0017 0.0018 0.0025
Schistosoma mansoni smad1 5 8 and 0.0017 0.0018 0.0025
Echinococcus multilocularis JmjC domain containing protein 4 0.0019 0.0032 0.0055
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0018 0.0023 0.0008
Schistosoma mansoni jumonji domain containing protein 0.0019 0.0032 0.0043
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0069 0.0422 0.067
Echinococcus multilocularis cathepsin L cysteine protease 0.0018 0.0025 0.0043
Echinococcus multilocularis cysteine protease 0.0018 0.0025 0.0043
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0069 0.0422 0.067
Schistosoma mansoni hypothetical protein 0.0018 0.0023 0.0031
Brugia malayi jmjC domain containing protein 0.0019 0.0032 0.0023
Brugia malayi jmjC domain containing protein 0.0071 0.0438 0.0719
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0018 0.0023 0.0039
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0069 0.0422 0.067
Loa Loa (eye worm) hypothetical protein 0.0019 0.0032 0.0055
Loa Loa (eye worm) ctsf protein 0.0018 0.0025 0.0043
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0284 0.21 0.3569
Echinococcus multilocularis jumonji domain containing 1A 0.0019 0.0032 0.0055
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0766 0.5852 1
Schistosoma mansoni protein phosphatase 2C 0.0019 0.0032 0.0043
Plasmodium falciparum carbonic anhydrase 0.0284 0.21 1
Trypanosoma cruzi cysteine peptidase, putative 0.0069 0.0422 0.068
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0019 0.0032 0.0055
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0766 0.5852 1
Schistosoma mansoni hypothetical protein 0.0038 0.0184 0.0248
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.0322 0.0521
Echinococcus multilocularis smad 0.0017 0.0018 0.0031
Trypanosoma cruzi major cysteine proteinase, putative 0.0054 0.0307 0.0483
Brugia malayi jmjC domain containing protein 0.0019 0.0032 0.0023
Schistosoma mansoni carbonic anhydrase 0.0284 0.21 0.2838
Echinococcus multilocularis lysine specific demethylase 6a 0.0019 0.0032 0.0055
Schistosoma mansoni smad1 5 8 and 0.0017 0.0018 0.0025
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0766 0.5852 0.7907
Loa Loa (eye worm) hypothetical protein 0.0018 0.0023 0.0039
Schistosoma mansoni ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related 0.0019 0.0032 0.0043
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0018 0.0025 0.0043
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0019 0.0032 0.0011
Echinococcus multilocularis cysteine protease 0.0018 0.0025 0.0043
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0766 0.5852 0.7907
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0019 0.0032 0.0011
Schistosoma mansoni cathepsin F (C01 family) 0.0018 0.0025 0.0034
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0063 0.0375 0.06
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0017 0.0018 0.0031
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0284 0.21 0.3569
Onchocerca volvulus 0.0054 0.0305 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0071 0.0438 0.0748
Toxoplasma gondii histone lysine demethylase JMJD6a 0.0019 0.0032 0.0031
Echinococcus multilocularis cathepsin L cysteine protease 0.0018 0.0025 0.0043
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0284 0.21 0.3589
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0018 0.0023 0.0039
Echinococcus granulosus GPCR family 2 0.0018 0.0023 0.0039
Brugia malayi Cathepsin L-like precursor 0.0018 0.0025 0.0012
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0075 0.0472 0.0806
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.0322 0.0521
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0662 0.5043 0.5187
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0018 0.0025 0.0043
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0019 0.0032 0.0055
Trypanosoma brucei carbonic anhydrase-like protein 0.0766 0.5852 1
Echinococcus granulosus mothers against decapentaplegic 5 0.0017 0.0018 0.0031
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0284 0.21 0.3569
Leishmania major carbonic anhydrase-like protein 0.0766 0.5852 0.7899
Echinococcus multilocularis GPCR, family 2 0.0018 0.0023 0.0039
Loa Loa (eye worm) hypothetical protein 0.0019 0.0032 0.0055
Echinococcus granulosus carbonic anhydrase 0.0284 0.21 0.3589
Echinococcus granulosus TGF beta signal transducer SmadC 0.0017 0.0018 0.0031
Schistosoma mansoni Smad4 0.0017 0.0018 0.0025
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 0.0438 0.0591
Brugia malayi Cathepsin L-like precursor 0.0018 0.0025 0.0012
Brugia malayi jmjC domain containing protein 0.0019 0.0032 0.0023
Loa Loa (eye worm) MH1 domain-containing protein 0.0017 0.0018 0.0031
Toxoplasma gondii histone lysine demethylase JMJC1/KDM5D/JARID1D 0.0019 0.0032 0.0031
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0018 0.0023 0.0039
Loa Loa (eye worm) Smad1 0.0017 0.0018 0.0031
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0069 0.0422 0.067
Leishmania major carbonic anhydrase family protein, putative 0.0965 0.7401 1
Trichomonas vaginalis conserved hypothetical protein 0.1298 1 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0766 0.5852 1
Echinococcus granulosus Smad4 0.0017 0.0018 0.0031
Echinococcus multilocularis carbonic anhydrase II 0.0766 0.5852 1
Echinococcus granulosus phd:f box containing protein 0.0019 0.0032 0.0055
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0766 0.5852 1
Echinococcus granulosus lysine specific demethylase 6a 0.0019 0.0032 0.0055
Brugia malayi Cathepsin L-like precursor 0.0018 0.0025 0.0012
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0069 0.0422 0.067
Loa Loa (eye worm) hypothetical protein 0.0019 0.0032 0.0055
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0184 0.0283
Brugia malayi MH2 domain containing protein 0.0252 0.1849 0.3138
Schistosoma mansoni carbonic anhydrase 0.0965 0.7401 1
Echinococcus granulosus carbonic anhydrase 0.0284 0.21 0.3589
Echinococcus multilocularis carbonic anhydrase 0.0284 0.21 0.3589
Toxoplasma gondii hypothetical protein 0.0284 0.21 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0284 0.21 0.3569
Loa Loa (eye worm) hypothetical protein 0.0038 0.0184 0.0314
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.0996 0.7642 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.0305 0.0522
Echinococcus multilocularis carbonic anhydrase 0.0284 0.21 0.3589
Schistosoma mansoni smad 0.0017 0.0018 0.0025
Loa Loa (eye worm) cysteine protease 0.0018 0.0025 0.0043
Schistosoma mansoni jumonji domain containing protein 0.0071 0.0438 0.0591
Schistosoma mansoni cellular tumor antigen P53 0.0054 0.0305 0.0413
Leishmania major hypothetical protein, conserved 0.0019 0.0032 0.0009
Echinococcus multilocularis Smad4 0.0017 0.0018 0.0031
Echinococcus granulosus carbonic anhydrase 0.0284 0.21 0.3589
Plasmodium falciparum JmjC domain-containing protein, putative 0.0019 0.0032 0.0031
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0069 0.0422 0.067
Loa Loa (eye worm) jmjC domain-containing protein 0.0019 0.0032 0.0055
Schistosoma mansoni carbonic anhydrase-related 0.0284 0.21 0.2838
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0018 0.0025 0.0043
Schistosoma mansoni hypothetical protein 0.0018 0.0023 0.0031
Brugia malayi Papain family cysteine protease containing protein 0.0018 0.0025 0.0012
Trypanosoma cruzi cruzipain precursor, putative 0.0069 0.0422 0.068
Trypanosoma cruzi cysteine peptidase, putative 0.0069 0.0422 0.068
Loa Loa (eye worm) hypothetical protein 0.0284 0.21 0.3589
Echinococcus granulosus JmjC domain containing protein 4 0.0019 0.0032 0.0055
Echinococcus granulosus jumonji domain containing 1A 0.0019 0.0032 0.0055
Brugia malayi Cathepsin L-like precursor 0.0018 0.0025 0.0012
Loa Loa (eye worm) hypothetical protein 0.0018 0.0025 0.0043
Entamoeba histolytica carbonic anhydrase, putative 0.0965 0.7401 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0018 0.0023 0.0039
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0018 0.0025 0.0043
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0071 0.0438 0.0748
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0069 0.0422 0.067
Leishmania major cathepsin L-like protease 0.0069 0.0422 0.0537
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0069 0.0422 0.067
Loa Loa (eye worm) fibroinase 0.0018 0.0025 0.0043
Echinococcus granulosus cathepsin l cysteine peptidase 0.0018 0.0025 0.0043
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0766 0.5852 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0252 0.1849 0.3159
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0017 0.0018 0.0025
Schistosoma mansoni carbonic anhydrase-related 0.0284 0.21 0.2838
Loa Loa (eye worm) transcription factor SMAD2 0.0252 0.1849 0.3159
Trypanosoma cruzi cysteine peptidase, putative 0.0069 0.0422 0.068
Leishmania major cathepsin L-like protease 0.0069 0.0422 0.0537
Schistosoma mansoni hypothetical protein 0.0284 0.21 0.2838
Echinococcus multilocularis tumor protein p63 0.0369 0.276 0.4717
Echinococcus granulosus tumor protein p63 0.0369 0.276 0.4717
Brugia malayi Cathepsin L-like precursor 0.0018 0.0025 0.0012
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0069 0.0422 0.067
Loa Loa (eye worm) hypothetical protein 0.0284 0.21 0.3589
Trichomonas vaginalis conserved hypothetical protein 0.1298 1 1
Schistosoma mansoni hypothetical protein 0.0018 0.0023 0.0031
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0071 0.0438 0.0748

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.2239 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 9.285 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 29.081 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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

No literature references available for this target.

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