Detailed information for compound 1349455

Basic information

Technical information
  • TDR Targets ID: 1349455
  • Name: 3-(methylsulfonylmethyl)-1,4-benzoxazin-2-one
  • MW: 239.248 | Formula: C10H9NO4S
  • H donors: 0 H acceptors: 3 LogP: 0.67 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1oc2ccccc2nc1CS(=O)(=O)C
  • InChi: 1S/C10H9NO4S/c1-16(13,14)6-8-10(12)15-9-5-3-2-4-7(9)11-8/h2-5H,6H2,1H3
  • InChiKey: DWVQVQMJQGSFRM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-(mesylmethyl)-1,4-benzoxazin-2-one
  • Oprea1_288525
  • ZINC00310493
  • 3-Methanesulfonylmethyl-benzo[1,4]oxazin-2-one
  • MLS000029589
  • SMR000009142
  • Oprea1_340733
  • BAS 00552780

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucosidase, alpha Starlite/ChEMBL No references
Homo sapiens tyrosyl-DNA phosphodiesterase 1 Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens glutaminase Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania mexicana tyrosyl-DNA phosphodiesterase-like protein Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma congolense tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Leishmania infantum tyrosyl-DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus multilocularis transcription factor Dp 1 Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma mansoni glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Schistosoma japonicum Lysosomal alpha-glucosidase precursor, putative Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni tyrosyl-DNA phosphodiesterase Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus granulosus transcription factor Dp 1 Get druggable targets OG5_129037 All targets in OG5_129037
Onchocerca volvulus Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) glutaminase 2 Get druggable targets OG5_129245 All targets in OG5_129245
Trypanosoma brucei gambiense tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Mycobacterium ulcerans glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Leishmania donovani tyrosyl-DNA phosphodiesterase-like protein Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma japonicum ko:K01113 phosphodiesterase/alkaline phosphatase D [EC3.1.4.1], putative Get druggable targets OG5_129037 All targets in OG5_129037
Loa Loa (eye worm) glycosyl hydrolase family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum ko:K01187 alpha-glucosidase [EC3.2.1.20], putative Get druggable targets OG5_127055 All targets in OG5_127055
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein Get druggable targets OG5_129037 All targets in OG5_129037
Cryptosporidium parvum tyrosyl-DNA phodphodiesterase 1 (tdp1) Get druggable targets OG5_129037 All targets in OG5_129037
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Leishmania major tyrosyl-DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania braziliensis tyrosyl-DNA phosphodiesterase, putative;with=GeneDB:LinJ33_V3.3210 Get druggable targets OG5_129037 All targets in OG5_129037
Brugia malayi Glycosyl hydrolases family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Brugia malayi glutaminase DH11.1 Get druggable targets OG5_129245 All targets in OG5_129245
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Loa Loa (eye worm) glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Trichomonas vaginalis glutaminase, putative Get druggable targets OG5_129245 All targets in OG5_129245
Echinococcus granulosus lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative Get druggable targets OG5_129037 All targets in OG5_129037
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni alpha-glucosidase 0.0169 0.0354 0.4392
Trichomonas vaginalis glutaminase, putative 0.033 0.0805 1
Echinococcus granulosus neutral alpha glucosidase AB 0.0044 0.0001 0.0014
Brugia malayi glutaminase DH11.1 0.033 0.0805 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0044 0.0001 0.0007
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.008 0.0102 0.1259
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0044 0.0001 0.0058
Toxoplasma gondii eukaryotic initiation factor-2B, gamma subunit, putative 0.0661 0.1734 1
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.3603 1 0.5
Mycobacterium ulcerans hypothetical protein 0.0661 0.1734 0.101
Treponema pallidum licC protein (licC) 0.0661 0.1734 0.5
Mycobacterium ulcerans bifunctional N-acetylglucosamine-1-phosphate uridyltransferase/glucosamine-1-phosphate acetyltransferase 0.3603 1 1
Mycobacterium ulcerans hypothetical protein 0.0661 0.1734 0.101
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.0102 1
Onchocerca volvulus 0.0114 0.0198 0.5
Loa Loa (eye worm) glutaminase 0.033 0.0805 1
Mycobacterium tuberculosis Probable UDP-N-acetylglucosamine pyrophosphorylase GlmU 0.3603 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0047 0.0577
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.0102 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0047 0.0577
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.008 0.0102 0.2366
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.008 0.0102 0.1265
Brugia malayi Glycosyl hydrolases family 31 protein 0.0197 0.0431 0.5348
Echinococcus granulosus transcription factor Dp 1 0.0046 0.0008 0.0176
Mycobacterium ulcerans molybdopterin-guanine dinucleotide biosynthesis protein A 0.0661 0.1734 0.101
Schistosoma mansoni alpha glucosidase 0.0044 0.0001 0.0007
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.008 0.0102 0.1265
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.008 0.0102 1
Loa Loa (eye worm) glutaminase 2 0.033 0.0805 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0047 0.0584
Echinococcus multilocularis transcription factor Dp 1 0.0046 0.0008 0.0176
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0197 0.0431 0.5344
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.008 0.0102 0.2366
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0047 0.0584
Schistosoma mansoni alpha-glucosidase 0.0169 0.0354 0.4392
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.0102 1
Echinococcus granulosus lysosomal alpha glucosidase 0.0197 0.0431 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0044 0.0001 0.0058
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.0431 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.0431 1
Echinococcus multilocularis neutral alpha glucosidase AB 0.0044 0.0001 0.0014
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.008 0.0102 1
Schistosoma mansoni glutaminase 0.033 0.0805 1

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) > 50 uM HepG2 galactose CC50 (uM) Cytotoxicity ChEMBL. No reference
IC50 (functional) 73.61 uM PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) ChEMBL. No reference
Inhibition (binding) Compound was evaluated for the inhibition of human FECH at 10uM MMV_PBOX. No reference
MIC (functional) = 0.78 uM AntiMycobacterium tuberculosis activity 1-week GAST/Fe MIC (uM) ChEMBL. No reference
MIC (functional) = 1.56 uM AntiMycobacterium tuberculosis activity 2-week GAST/Fe MIC (uM) ChEMBL. No reference
MIC (functional) = 6.25 uM AntiMycobacterium tuberculosis activity 1-week 7H9/DPPC/cholesterol/BSA/Tx MIC (uM) ChEMBL. No reference
MIC (functional) = 6.25 uM AntiMycobacterium tuberculosis activity 1-week 7H9/cholesterol/BSA/Tx MIC (uM) ChEMBL. No reference
MIC (functional) = 6.25 uM AntiMycobacterium tuberculosis activity 2-week Alamar Blue 7H9/cholesterol/BSA/Tx MIC (uM) ChEMBL. No reference
MIC (functional) = 6.25 uM AntiMycobacterium tuberculosis activity 2-week Alamar Blue 7H9/ADC/Tw MIC (uM) ChEMBL. No reference
MIC (functional) = 6.25 uM AntiMycobacterium tuberculosis activity 2-week 7H9/DPPC/cholesterol/BSA/Tx MIC (uM) ChEMBL. No reference
MIC (functional) = 9.4 uM AntiMycobacterium tuberculosis activity 2-week 7H9/ADC/Tw MIC (uM) ChEMBL. No reference
MIC (functional) = 9.4 uM AntiMycobacterium tuberculosis activity 2-week 7H9/glucose/BSA/Tx MIC (uM) ChEMBL. No reference
MIC (functional) = 9.4 uM AntiMycobacterium tuberculosis activity 1-week 7H9/glucose/BSA/Tx MIC (uM) ChEMBL. No reference
MIC (functional) = 12.5 uM AntiMycobacterium tuberculosis activity day 21 MIC99 in 7H9/2.5mM butyrate/pH6/0.1mM nitrite MIC99 (uM) ChEMBL. No reference
MIC (functional) = 19 uM AntiMycobacterium tuberculosis activity 1-week 7H9/ADC/Tw MIC (uM) ChEMBL. No reference
MIC90 (functional) = 3.12 uM AntiMycobacterium tuberculosis activity day 21 in 7H9/2.5mM butyrate/pH6/0.1mM nitrite MIC90 (uM) ChEMBL. No reference
MIC90 (functional) = 3.12 uM AntiMycobacterium tuberculosis activity day 10 in 7H9/2.5mM butyrate/pH6/0.1mM nitrite MIC90 (uM) ChEMBL. No reference
MIC90 (functional) = 12.5 uM AntiMycobacterium tuberculosis activity day 10 in 7H9/2.5mM butyrate/pH6/0.1mM nitrite MIC90 (uM) ChEMBL. No reference
Potency (functional) = 1.122 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.122 uM PubChem BioAssay. qHTS of GLP-1 Receptor Agonists. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.122 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 5.5805 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ] ChEMBL. No reference
Potency (functional) 6.5733 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) = 10 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 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 (binding) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 uM PubChem BioAssay. qHTS of Nrf2 Activators: Hit Validation in Primary Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 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) = 56.2341 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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