Detailed information for compound 1293250

Basic information

Technical information
  • TDR Targets ID: 1293250
  • Name: methyl 2-[[2-[[5-methyl-2-(4-methylphenyl)-1, 3-oxazol-4-yl]methylsulfonyl]acetyl]amino]ben zoate
  • MW: 442.485 | Formula: C22H22N2O6S
  • H donors: 1 H acceptors: 5 LogP: 3.28 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1ccccc1NC(=O)CS(=O)(=O)Cc1nc(oc1C)c1ccc(cc1)C
  • InChi: 1S/C22H22N2O6S/c1-14-8-10-16(11-9-14)21-24-19(15(2)30-21)12-31(27,28)13-20(25)23-18-7-5-4-6-17(18)22(26)29-3/h4-11H,12-13H2,1-3H3,(H,23,25)
  • InChiKey: XHXKNLXAMWVXFW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl 2-[[2-[[5-methyl-2-(4-methylphenyl)oxazol-4-yl]methylsulfonyl]acetyl]amino]benzoate
  • 2-[[2-[[5-methyl-2-(4-methylphenyl)-4-oxazolyl]methylsulfonyl]-1-oxoethyl]amino]benzoic acid methyl ester
  • 2-[[2-[[5-methyl-2-(4-methylphenyl)oxazol-4-yl]methylsulfonyl]acetyl]amino]benzoic acid methyl ester
  • methyl 2-[2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]ethanoylamino]benzoate
  • MLS000117696
  • MLS000878453
  • SMR000094644

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0314 0.805 0.805
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0099 0.1957 0.2267
Brugia malayi RNA binding protein 0.033 0.8498 0.8498
Loa Loa (eye worm) isocitrate dehydrogenase 0.0032 0.0039 0.0039
Schistosoma mansoni hypothetical protein 0.0099 0.1957 0.2267
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0314 0.805 0.805
Schistosoma mansoni tar DNA-binding protein 0.033 0.8498 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0314 0.805 0.805
Schistosoma mansoni tar DNA-binding protein 0.033 0.8498 1
Brugia malayi Isocitrate dehydrogenase 0.0032 0.0039 0.0039
Loa Loa (eye worm) RNA binding protein 0.033 0.8498 0.8498
Schistosoma mansoni tar DNA-binding protein 0.033 0.8498 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0099 0.1957 0.1957
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0099 0.1957 0.2267
Brugia malayi isocitrate dehydrogenase 0.0032 0.0039 0.0039
Loa Loa (eye worm) hypothetical protein 0.0099 0.1957 0.1957
Schistosoma mansoni tar DNA-binding protein 0.033 0.8498 1
Echinococcus granulosus GPCR family 2 0.0099 0.1957 0.2267
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0099 0.1957 0.2267
Echinococcus multilocularis tar DNA binding protein 0.033 0.8498 1
Toxoplasma gondii isocitrate dehydrogenase 0.0032 0.0039 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0099 0.1957 0.1957
Schistosoma mansoni tar DNA-binding protein 0.033 0.8498 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0032 0.0039 1
Loa Loa (eye worm) hypothetical protein 0.0215 0.523 0.523
Brugia malayi TAR-binding protein 0.033 0.8498 0.8498
Echinococcus granulosus tar DNA binding protein 0.033 0.8498 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0032 0.0039 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0099 0.1957 0.2267
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0032 0.0039 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0032 0.0039 1
Loa Loa (eye worm) TAR-binding protein 0.033 0.8498 0.8498
Loa Loa (eye worm) hypothetical protein 0.0314 0.805 0.805
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0032 0.0039 1
Echinococcus multilocularis GPCR, family 2 0.0099 0.1957 0.2267
Toxoplasma gondii isocitrate dehydrogenase 0.0032 0.0039 1
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0032 0.0039 1
Schistosoma mansoni hypothetical protein 0.0099 0.1957 0.2267
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.033 0.8498 0.8498
Brugia malayi RNA recognition motif domain containing protein 0.033 0.8498 0.8498
Schistosoma mansoni hypothetical protein 0.0215 0.523 0.6137
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0032 0.0039 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0032 0.0039 1
Schistosoma mansoni hypothetical protein 0.0099 0.1957 0.2267
Schistosoma mansoni hypothetical protein 0.0099 0.1957 0.2267
Brugia malayi latrophilin 2 splice variant baaae 0.0215 0.523 0.523
Brugia malayi Latrophilin receptor protein 2 0.0099 0.1957 0.1957

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1192 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 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
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 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) 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) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) = 251.1886 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference

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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