Detailed information for compound 1361375

Basic information

Technical information
  • TDR Targets ID: 1361375
  • Name: N-[4-(difluoromethylsulfonyl)phenyl]-2-[(3,5- dimethyl-1,2-oxazol-4-yl)methylsulfanyl]aceta mide
  • MW: 390.425 | Formula: C15H16F2N2O4S2
  • H donors: 1 H acceptors: 4 LogP: 2.71 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cc1)S(=O)(=O)C(F)F)CSCc1c(C)noc1C
  • InChi: 1S/C15H16F2N2O4S2/c1-9-13(10(2)23-19-9)7-24-8-14(20)18-11-3-5-12(6-4-11)25(21,22)15(16)17/h3-6,15H,7-8H2,1-2H3,(H,18,20)
  • InChiKey: SZXFHOWBOBPNMM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[4-(difluoromethylsulfonyl)phenyl]-2-[(3,5-dimethylisoxazol-4-yl)methylsulfanyl]acetamide
  • N-[4-(difluoromethylsulfonyl)phenyl]-2-[(3,5-dimethyl-4-isoxazolyl)methylthio]acetamide
  • N-[4-(difluoromethylsulfonyl)phenyl]-2-[(3,5-dimethylisoxazol-4-yl)methylthio]acetamide
  • N-[4-(difluoromethylsulfonyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanamide
  • T5506610
  • ZINC07814471

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No 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
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Niemann-Pick C1 protein precursor 0.0096 0.3877 0.4053
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0023 0.0556 0.1318
Onchocerca volvulus 0.0023 0.057 0.057
Loa Loa (eye worm) hypothetical protein 0.0023 0.057 0.0315
Loa Loa (eye worm) hypothetical protein 0.0023 0.057 0.0315
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.1354 0.089
Plasmodium vivax SET domain protein, putative 0.0029 0.0842 1
Onchocerca volvulus 0.0081 0.3199 0.3199
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0842 0.0267
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.057 0.1394
Loa Loa (eye worm) hypothetical protein 0.005 0.1811 0.1788
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.057 0.0087
Loa Loa (eye worm) hypothetical protein 0.0023 0.057 0.0315
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0842 0.0267
Trypanosoma cruzi endonuclease G, putative 0.0024 0.0622 0.5
Echinococcus multilocularis protein patched 0.0041 0.139 0.0933
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.057 0.1394
Echinococcus granulosus Niemann Pick C1 protein 0.0096 0.3877 0.3956
Trypanosoma cruzi endonuclease G, putative 0.0024 0.0622 0.5
Echinococcus multilocularis Niemann Pick C1 protein 0.0096 0.3877 0.3956
Echinococcus granulosus L aminoadipate semialdehyde 0.0081 0.3199 0.3132
Trypanosoma brucei endonuclease G, putative 0.0024 0.0622 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.057 0.1394
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0023 0.0556 1
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.2207 1
Loa Loa (eye worm) hypothetical protein 0.004 0.1354 0.1246
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0842 0.0267
Onchocerca volvulus 0.0029 0.0842 0.0842
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0024 0.0622 0.5
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0096 0.3877 1
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0023 0.0556 0.5
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.1354 0.089
Loa Loa (eye worm) hypothetical protein 0.0034 0.1066 0.0904
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.2207 0.1927
Brugia malayi endonuclease G, mitochondrial precursor 0.0024 0.0622 0.0064
Echinococcus granulosus ectonucleotide 0.0034 0.1066 0.0539
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0023 0.0556 0.1509
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.004 0.1354 0.089
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.057 0.1394
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.1354 0.089
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.1354 0.089
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.057 0.0087
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.2207 0.1927
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0023 0.0556 0.4671
Onchocerca volvulus 0.004 0.1354 0.1354
Loa Loa (eye worm) hypothetical protein 0.0096 0.3877 0.424
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.1354 0.089
Echinococcus multilocularis expressed conserved protein 0.009 0.3612 0.3635
Trypanosoma brucei endonuclease G, putative 0.0024 0.0622 1
Trypanosoma brucei endonuclease G, putative 0.0024 0.0622 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0202 0.8728 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.1354 0.089
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.1354 0.089
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.1354 0.089
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.2207 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0842 0.0267
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.057 0.0087
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0034 0.1066 0.0539
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0041 0.139 0.1289
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.057 0.1583
Brugia malayi Pre-SET motif family protein 0.0029 0.0842 0.0333
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0024 0.0622 0.5
Schistosoma mansoni hypothetical protein 0.004 0.1323 0.0851
Brugia malayi CHE-14 protein 0.0041 0.139 0.1005
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0081 0.3199 0.3223
Echinococcus granulosus Protein patched homolog 1 0.0041 0.139 0.0933
Brugia malayi Thrombospondin type 1 domain containing protein 0.0087 0.3478 0.3565
Schistosoma mansoni hypothetical protein 0.004 0.1323 0.0851
Echinococcus multilocularis protein dispatched 1 0.0047 0.1654 0.1254
Onchocerca volvulus 0.004 0.1354 0.1354
Echinococcus granulosus sterol regulatory element binding protein 0.0041 0.139 0.0933
Onchocerca volvulus 0.0087 0.3478 0.3478
Loa Loa (eye worm) hypothetical protein 0.0081 0.3199 0.3436
Loa Loa (eye worm) hypothetical protein 0.004 0.1354 0.1246
Trichomonas vaginalis set domain proteins, putative 0.023 1 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.057 1
Brugia malayi Pre-SET motif family protein 0.0202 0.8728 1
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.004 0.1354 0.089
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.004 0.1354 0.089
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.1354 0.089
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.057 0.1394
Schistosoma mansoni hypothetical protein 0.004 0.1323 0.0851
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.057 0.1394
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.004 0.1354 0.0961
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0034 0.1066 0.0539
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0023 0.0556 0.1318
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.2207 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.057 0.1583
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.057 1
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0023 0.0556 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.2207 0.1927
Loa Loa (eye worm) hypothetical protein 0.0029 0.0842 0.0637
Entamoeba histolytica acyl-coA synthetase, putative 0.0023 0.057 0.0043
Leishmania major DNA/RNA non-specific endonuclease-like protein 0.0024 0.0622 0.0404
Echinococcus multilocularis ectonucleotide 0.0034 0.1066 0.0539
Echinococcus multilocularis sterol regulatory element binding protein 0.0041 0.139 0.0933
Toxoplasma gondii DNA/RNA non-specific endonuclease 0.0024 0.0622 0.0404
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.004 0.1354 0.089
Schistosoma mansoni patched 1 0.0041 0.139 0.0933
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.2207 1
Schistosoma mansoni hypothetical protein 0.0205 0.8848 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0842 0.0267
Echinococcus multilocularis geminin 0.0205 0.8848 1
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0081 0.3199 0.3132
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0842 0.0267
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.2207 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.139 0.1289
Loa Loa (eye worm) hypothetical protein 0.004 0.1354 0.1246
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.2207 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0842 0.0267
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.057 0.0043
Echinococcus multilocularis Niemann Pick C1 protein 0.0137 0.5746 0.6228
Schistosoma mansoni hypothetical protein 0.0205 0.8848 1
Echinococcus granulosus geminin 0.0205 0.8848 1
Schistosoma mansoni hypothetical protein 0.004 0.1323 0.0851
Echinococcus granulosus expressed conserved protein 0.009 0.3612 0.3635
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0023 0.0556 0.5
Echinococcus granulosus Niemann Pick C1 protein 0.0137 0.5746 0.6228
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.057 0.1394
Leishmania major endonuclease G, putative 0.0024 0.0622 0.0404
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.1354 0.089
Echinococcus multilocularis L aminoadipate semialdehyde 0.0081 0.3199 0.3132
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.057 0.0043
Mycobacterium ulcerans hypothetical protein 0.0023 0.057 0.1394
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0842 0.1732
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.1354 0.089
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.0305 0.022
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0793 0.0208
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.0087 0.3478 0.3767
Schistosoma mansoni hypothetical protein 0.0087 0.3478 0.3472
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0097 0.3944 0.4038
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.2207 0.1927

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 195 um PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)] ChEMBL. No reference
Potency (functional) 0.5174 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.6535 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) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] 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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