Detailed information for compound 1419933

Basic information

Technical information
  • TDR Targets ID: 1419933
  • Name: N-(4-acetamidophenyl)-2-[(3-methyl-2-oxo-1,3- benzoxazol-6-yl)sulfonylamino]-3-phenylpropan amide
  • MW: 508.546 | Formula: C25H24N4O6S
  • H donors: 3 H acceptors: 5 LogP: 2.36 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)Nc1ccc(cc1)NC(=O)C(NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)Cc1ccccc1
  • InChi: 1S/C25H24N4O6S/c1-16(30)26-18-8-10-19(11-9-18)27-24(31)21(14-17-6-4-3-5-7-17)28-36(33,34)20-12-13-22-23(15-20)35-25(32)29(22)2/h3-13,15,21,28H,14H2,1-2H3,(H,26,30)(H,27,31)
  • InChiKey: MEDQLDZGAUFZDS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(4-acetamidophenyl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-3-phenyl-propanamide
  • N-[4-[[2-[(2-keto-3-methyl-1,3-benzoxazol-6-yl)sulfonylamino]-3-phenyl-propanoyl]amino]phenyl]acetamide
  • C562-1551
  • NCGC00110138-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
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
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0591 0.0571
Loa Loa (eye worm) hypothetical protein 0.0091 0.2205 0.3173
Brugia malayi GH02984p 0.0091 0.2205 0.3195
Schistosoma mansoni inositol transporter 0.0357 1 1
Brugia malayi Pre-SET motif family protein 0.0251 0.6901 1
Schistosoma mansoni inositol transporter 0.0357 1 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.6901 1
Echinococcus granulosus high affinity choline transporter 1 0.0091 0.2205 0.2188
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0552 0.0532
Brugia malayi Smad1 0.0017 0.0021 0.0031
Echinococcus multilocularis sodium:glucose cotransporter 2 0.0357 1 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0591 0.0571
Schistosoma mansoni high-affinity choline transporter 0.0091 0.2205 0.2188
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0256 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0256 0.5
Onchocerca volvulus 0.0286 0.7919 1
Brugia malayi MH2 domain containing protein 0.0017 0.0021 0.0031
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0256 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0591 0.0571
Loa Loa (eye worm) hypothetical protein 0.0025 0.0256 0.0341
Brugia malayi Sodium:solute symporter family protein 0.0091 0.2205 0.3195
Schistosoma mansoni sodium/solute symporter 0.0091 0.2205 0.2188
Brugia malayi hypothetical protein 0.0025 0.0256 0.0371
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.0091 0.2205 0.2188
Onchocerca volvulus 0.0091 0.2205 0.2202
Brugia malayi MH1 domain containing protein 0.0017 0.0021 0.0031
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0591 0.0571
Loa Loa (eye worm) hypothetical protein 0.0091 0.2205 0.3173
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0256 0.5
Echinococcus granulosus solute carrier family 5 0.0357 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0244 0.6687 0.9688
Echinococcus multilocularis solute carrier family 5 0.0357 1 1
Plasmodium vivax SET domain protein, putative 0.0036 0.0591 1
Echinococcus granulosus sodium:glucose cotransporter 2 0.0357 1 1
Echinococcus multilocularis sodium:myo inositol cotransporter 0.0357 1 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0591 0.1719
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0591 0.0571
Echinococcus multilocularis high affinity choline transporter 1 0.0091 0.2205 0.2188
Brugia malayi MH2 domain containing protein 0.0017 0.0021 0.0031
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.0091 0.2205 0.2188
Loa Loa (eye worm) transcription factor SMAD2 0.0244 0.6687 0.9688
Loa Loa (eye worm) hypothetical protein 0.0036 0.0591 0.0828
Trichomonas vaginalis set domain proteins, putative 0.0286 0.7919 0.5
Brugia malayi MH2 domain containing protein 0.0244 0.6687 0.9689
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0591 0.0571
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0256 0.5
Leishmania major hypothetical protein, conserved 0.0025 0.0256 0.5
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.0091 0.2205 1
Echinococcus granulosus sodium:myo inositol cotransporter 0.0357 1 1
Brugia malayi MH1 domain containing protein 0.0017 0.0021 0.0031
Brugia malayi Pre-SET motif family protein 0.0036 0.0591 0.0856
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0591 0.0571

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.2202 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) = 100 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] 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

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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