Detailed information for compound 1288468

Basic information

Technical information
  • TDR Targets ID: 1288468
  • Name: [1-(methyl-(phenylmethyl)amino)-1-oxopropan-2 -yl] 2-[(4-acetamidophenyl)sulfonyl-methylami no]acetate
  • MW: 461.531 | Formula: C22H27N3O6S
  • H donors: 1 H acceptors: 5 LogP: 1.59 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)N(CC(=O)OC(C(=O)N(Cc1ccccc1)C)C)C
  • InChi: 1S/C22H27N3O6S/c1-16(22(28)24(3)14-18-8-6-5-7-9-18)31-21(27)15-25(4)32(29,30)20-12-10-19(11-13-20)23-17(2)26/h5-13,16H,14-15H2,1-4H3,(H,23,26)
  • InChiKey: IHKABVRCRPUDCX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [1-methyl-2-(methyl-(phenylmethyl)amino)-2-oxo-ethyl] 2-[(4-acetamidophenyl)sulfonyl-methyl-amino]acetate
  • 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetic acid [1-methyl-2-(methyl-(phenylmethyl)amino)-2-oxoethyl] ester
  • 2-[(4-acetamidophenyl)sulfonyl-methyl-amino]acetic acid [2-(benzyl-methyl-amino)-2-keto-1-methyl-ethyl] ester
  • [1-(methyl-(phenylmethyl)amino)-1-oxo-propan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methyl-amino]ethanoate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
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
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.3713 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.042 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.4331 1
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.3713 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.3713 0.5
Echinococcus multilocularis cpg binding protein 0.0037 0.4619 1
Trichomonas vaginalis helicase, putative 0.0008 0.042 0.5
Brugia malayi CXXC zinc finger family protein 0.0035 0.4331 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.3713 0.5
Echinococcus granulosus cpg binding protein 0.0037 0.4619 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0531 0.0531
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0839 0.0754
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.042 0.5
Loa Loa (eye worm) hypothetical protein 0.003 0.3713 0.8229
Schistosoma mansoni hypothetical protein 0.0014 0.1265 0.1265
Onchocerca volvulus 0.0035 0.4331 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.042 0.5
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.8854 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Schistosoma mansoni cpg binding protein 0.0037 0.4619 0.4619
Schistosoma mansoni cpg binding protein 0.0035 0.4331 0.4331
Brugia malayi hypothetical protein 0.002 0.214 0.376
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.042 0.5
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0014 0.1265 0.1796
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.042 0.5
Brugia malayi hypothetical protein 0.003 0.3713 0.8239
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.3713 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.042 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Schistosoma mansoni cpg binding protein 0.0037 0.4619 0.4619
Leishmania major hypothetical protein, conserved 0.003 0.3713 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.042 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.3713 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0839 0.0754
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0014 0.1265 0.1796
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.042 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.3548 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 14.7157 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 (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 56.2341 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

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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