Detailed information for compound 903445

Basic information

Technical information
  • TDR Targets ID: 903445
  • Name: [6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfan ylmethyl]-4-oxopyran-3-yl] 2-(trifluoromethyl )benzoate
  • MW: 471.43 | Formula: C18H12F3N3O5S2
  • H donors: 1 H acceptors: 5 LogP: 2.93 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)Nc1nnc(s1)SCc1occ(c(=O)c1)OC(=O)c1ccccc1C(F)(F)F
  • InChi: 1S/C18H12F3N3O5S2/c1-9(25)22-16-23-24-17(31-16)30-8-10-6-13(26)14(7-28-10)29-15(27)11-4-2-3-5-12(11)18(19,20)21/h2-7H,8H2,1H3,(H,22,23,25)
  • InChiKey: GUUJXZWOVBEMOO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxo-pyran-3-yl] 2-(trifluoromethyl)benzoate
  • 2-(trifluoromethyl)benzoic acid [6-[[(5-acetamido-1,3,4-thiadiazol-2-yl)thio]methyl]-4-oxo-3-pyranyl] ester
  • 2-(trifluoromethyl)benzoic acid [6-[[(5-acetamido-1,3,4-thiadiazol-2-yl)thio]methyl]-4-keto-pyran-3-yl] ester

Targets

Known targets for this compound

No curated genes were found associated with this compound

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 latrophilin 2 splice variant baaae 0.0031 0.1153 0.1316
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0007 0.0101 0.5
Schistosoma mansoni hypothetical protein 0.0015 0.0422 0.1522
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0007 0.0101 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0007 0.0101 0.5
Echinococcus multilocularis 0.0007 0.0101 0.0365
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0007 0.0101 0.5
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0007 0.0101 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.1103 0.3974
Schistosoma mansoni hypothetical protein 0.0007 0.0101 0.0365
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0008 0.0147 0.0529
Trypanosoma cruzi cytochrome P450, putative 0.0025 0.0865 1
Schistosoma mansoni hypothetical protein 0.0015 0.0422 0.1522
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0007 0.0101 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0015 0.0422 0.1522
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0222 0.08
Brugia malayi F/Y-rich N-terminus family protein 0.001 0.0217 0.0248
Onchocerca volvulus 0.0028 0.1027 0.1027
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0015 0.0422 0.1522
Echinococcus granulosus cpg binding protein 0.003 0.1097 0.3955
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0008 0.0147 0.0529
Brugia malayi hypothetical protein 0.0069 0.2775 0.3166
Echinococcus multilocularis cpg binding protein 0.003 0.1097 0.3955
Schistosoma mansoni hypothetical protein 0.0069 0.2775 1
Schistosoma mansoni cytochrome P450 0.0007 0.0101 0.0365
Loa Loa (eye worm) hypothetical protein 0.0031 0.1153 0.1316
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0015 0.0422 0.1522
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.1103 0.3974
Trichomonas vaginalis set domain proteins, putative 0.0235 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0046 0.1782 0.2034
Onchocerca volvulus 0.003 0.1103 0.1103
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0007 0.0101 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0015 0.0422 0.0482
Echinococcus granulosus cytochrome P450 2K1 0.0007 0.0101 0.0365
Schistosoma mansoni cpg binding protein 0.003 0.1097 0.3955
Loa Loa (eye worm) hypothetical protein 0.0046 0.1782 0.2034
Brugia malayi Pre-SET motif family protein 0.0207 0.8764 1
Loa Loa (eye worm) hypothetical protein 0.003 0.1103 0.1258
Loa Loa (eye worm) cytochrome P450 family protein 0.0007 0.0101 0.0116
Brugia malayi cytochrome P450 0.0007 0.0101 0.0116
Brugia malayi Calcitonin receptor-like protein seb-1 0.0046 0.1782 0.2034
Brugia malayi Cytochrome P450 family protein 0.0007 0.0101 0.0116
Plasmodium vivax SET domain protein, putative 0.003 0.1103 0.5
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0007 0.0101 0.5
Loa Loa (eye worm) cytochrome P450 0.0007 0.0101 0.0116
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0061 0.2458 0.8858
Brugia malayi Pre-SET motif family protein 0.003 0.1103 0.1258
Loa Loa (eye worm) hypothetical protein 0.0018 0.0556 0.0635
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0007 0.0101 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.0422 0.0482
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0069 0.2775 1
Leishmania major cytochrome p450-like protein 0.0025 0.0865 1
Loa Loa (eye worm) histone methyltransferase 0.001 0.0222 0.0253
Schistosoma mansoni hypothetical protein 0.0015 0.0422 0.1522
Brugia malayi Cytochrome P450 family protein 0.0025 0.0865 0.0987
Loa Loa (eye worm) cytochrome P450 family protein 0.0025 0.0865 0.0987
Schistosoma mansoni hypothetical protein 0.0015 0.0422 0.1522
Loa Loa (eye worm) cytochrome P450 family protein 0.0025 0.0865 0.0987
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0147 0.0529
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.1103 0.4821
Mycobacterium leprae putative cytochrome p450 0.0007 0.0101 0.5
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0007 0.0101 0.5
Echinococcus multilocularis GPCR, family 2 0.0015 0.0422 0.1522
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0046 0.1782 0.2034
Schistosoma mansoni cpg binding protein 0.003 0.1097 0.3955
Schistosoma mansoni transcription factor LCR-F1 0.0069 0.2775 1
Schistosoma mansoni cpg binding protein 0.0028 0.1027 0.3701
Echinococcus granulosus mixed lineage leukemia protein mll 0.0008 0.0147 0.0529
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0007 0.0101 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.1103 0.3974
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0007 0.0101 0.5
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.1103 0.3974
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.1027 0.1172
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0007 0.0101 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0069 0.2775 1
Echinococcus granulosus GPCR family 2 0.0015 0.0422 0.1522
Trypanosoma brucei cytochrome P450, putative 0.0025 0.0865 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0422 0.0482
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0008 0.0147 0.0529
Brugia malayi Cytochrome P450 family protein 0.0007 0.0101 0.0116
Schistosoma mansoni hypothetical protein 0.0031 0.1153 0.4155
Toxoplasma gondii histone lysine methyltransferase SET1 0.0055 0.2178 1
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0007 0.0101 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0007 0.0101 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0005 0.0017 0.0062
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.1103 0.3974
Brugia malayi CXXC zinc finger family protein 0.0028 0.1027 0.1172
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0207 0.8764 1
Entamoeba histolytica hypothetical protein 0.0069 0.2775 0.5
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.1029 0.3707
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0007 0.0101 0.5
Loa Loa (eye worm) CYP4Cod1 0.0025 0.0865 0.0987
Entamoeba histolytica hypothetical protein 0.0069 0.2775 0.5
Entamoeba histolytica hypothetical protein 0.0069 0.2775 0.5
Brugia malayi Latrophilin receptor protein 2 0.0015 0.0422 0.0482
Entamoeba histolytica hypothetical protein 0.0069 0.2775 0.5
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.1103 0.3974
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.1103 0.3974
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0007 0.0101 0.5
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0007 0.0101 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0025 0.0865 1
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0007 0.0101 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0025 0.0865 1
Mycobacterium leprae Conserved hypothetical protein 0.0007 0.0101 0.5
Brugia malayi Cytochrome P450 family protein 0.0025 0.0865 0.0987
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0222 0.08
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0007 0.0101 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0015 0.0422 0.1522

Activities

No activities found for this compound.

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

No literature references available for this target.

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