Detailed information for compound 787601

Basic information

Technical information
  • TDR Targets ID: 787601
  • Name: N-(2,5-dimethylphenyl)-2-[[5-methyl-2-(4-meth ylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]acet amide
  • MW: 412.502 | Formula: C22H24N2O4S
  • H donors: 1 H acceptors: 4 LogP: 4.16 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)c1nc(c(o1)C)CS(=O)(=O)CC(=O)Nc1cc(C)ccc1C
  • InChi: 1S/C22H24N2O4S/c1-14-6-9-18(10-7-14)22-24-20(17(4)28-22)12-29(26,27)13-21(25)23-19-11-15(2)5-8-16(19)3/h5-11H,12-13H2,1-4H3,(H,23,25)
  • InChiKey: OWRHCHVTGJPCHU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(2,5-dimethylphenyl)-2-[[5-methyl-2-(4-methylphenyl)oxazol-4-yl]methylsulfonyl]acetamide
  • N-(2,5-dimethylphenyl)-2-[[5-methyl-2-(4-methylphenyl)-4-oxazolyl]methylsulfonyl]acetamide
  • N-(2,5-dimethylphenyl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]ethanamide
  • C528-0340
  • NCGC00109617-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain 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
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis excitatory amino acid transporter 2 0.0124 0.3506 0.3506
Leishmania major importin beta-1 subunit, putative 0.0024 0.0075 1
Loa Loa (eye worm) excitatory amino acid transporter 0.0124 0.3506 0.3506
Wolbachia endosymbiont of Brugia malayi Na+/H+-dicarboxylate symporter 0.0124 0.3506 0.5
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0124 0.3506 0.3506
Chlamydia trachomatis glutamate symporter 0.0124 0.3506 1
Echinococcus granulosus neutral amino acid transporter A 0.0124 0.3506 0.3506
Schistosoma mansoni solute carrier family 1 (glial high affinity glutamate transporter 0.0124 0.3506 0.3506
Onchocerca volvulus Excitatory amino acid transporter homolog 0.0124 0.3506 0.5
Loa Loa (eye worm) hypothetical protein 0.0153 0.4472 0.4472
Trypanosoma cruzi importin beta-1 subunit, putative 0.0024 0.0075 1
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0124 0.3506 0.3506
Mycobacterium tuberculosis Probable C4-dicarboxylate-transport transmembrane protein DctA 0.0124 0.3506 0.5
Toxoplasma gondii HEAT repeat-containing protein 0.0029 0.0266 1
Echinococcus multilocularis excitatory amino acid transporter 2 0.0124 0.3506 0.3506
Brugia malayi Muscleblind-like protein 0.0153 0.4472 1
Echinococcus multilocularis Excitatory amino acid transporter 0.0124 0.3506 0.3506
Treponema pallidum glutamate/aspartate transporter 0.0055 0.1142 0.5
Echinococcus granulosus excitatory amino acid transporter 3 0.0124 0.3506 0.3506
Brugia malayi RNA, U transporter 1 0.0084 0.2121 0.4742
Brugia malayi Importin beta-1 subunit 0.0029 0.0266 0.0594
Echinococcus granulosus importin subunit beta 1 0.0029 0.0266 0.0266
Loa Loa (eye worm) hypothetical protein 0.0153 0.4472 0.4472
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0055 0.1142 0.1142
Echinococcus multilocularis excitatory amino acid transporter 3 0.0124 0.3506 0.3506
Echinococcus granulosus neutral amino acid transporter 0.0124 0.3506 0.3506
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0055 0.1142 0.1142
Trichomonas vaginalis importin beta-1, putative 0.0024 0.0075 1
Plasmodium vivax importin-beta 2, putative 0.0029 0.0266 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0266 1
Schistosoma mansoni importin beta-1 0.0029 0.0266 0.0266
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0055 0.1142 0.1142
Schistosoma mansoni hypothetical protein 0.0314 1 1
Echinococcus multilocularis neutral amino acid transporter A 0.0124 0.3506 0.3506
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0314 1 1
Echinococcus granulosus Excitatory amino acid transporter 0.0124 0.3506 0.3506
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.0075 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.0075 1
Echinococcus multilocularis neutral amino acid transporter A 0.0124 0.3506 0.3506
Echinococcus granulosus muscleblind protein 0.0153 0.4472 0.4472
Echinococcus granulosus neutral amino acid transporter A 0.0124 0.3506 0.3506
Echinococcus multilocularis muscleblind protein 1 0.0153 0.4472 0.4472
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0266 1
Echinococcus granulosus excitatory amino acid transporter 2 0.0124 0.3506 0.3506
Echinococcus multilocularis muscleblind protein 0.0153 0.4472 0.4472
Loa Loa (eye worm) hypothetical protein 0.0029 0.0266 0.0266
Echinococcus multilocularis neutral amino acid transporter A 0.0124 0.3506 0.3506
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0055 0.1142 0.1142
Echinococcus granulosus sodium:dicarboxylate symporter 0.0124 0.3506 0.3506
Echinococcus multilocularis Excitatory amino acid transporter 0.0124 0.3506 0.3506
Brugia malayi Excitatory amino acid transporter 0.0124 0.3506 0.7842
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0022 0 0.5
Echinococcus granulosus excitatory amino acid transporter 2 0.0124 0.3506 0.3506
Echinococcus multilocularis importin subunit beta 1 0.0029 0.0266 0.0266
Treponema pallidum glutamate transporter 0.0055 0.1142 0.5
Echinococcus multilocularis snurportin 1 0.0314 1 1
Plasmodium falciparum importin beta, putative 0.0029 0.0266 1
Entamoeba histolytica hypothetical protein 0.0024 0.0075 1
Echinococcus granulosus Excitatory amino acid transporter 0.0124 0.3506 0.3506

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (binding) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) = 70.7946 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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