Detailed information for compound 1274267

Basic information

Technical information
  • TDR Targets ID: 1274267
  • Name: [2-(carbamoylamino)-2-oxoethyl] (2S)-3-methyl -2-[[(E)-2-phenylethenyl]sulfonylamino]butano ate
  • MW: 383.419 | Formula: C16H21N3O6S
  • H donors: 3 H acceptors: 5 LogP: 1.7 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC(=O)N)COC(=O)[C@H](C(C)C)NS(=O)(=O)/C=C/c1ccccc1
  • InChi: 1S/C16H21N3O6S/c1-11(2)14(15(21)25-10-13(20)18-16(17)22)19-26(23,24)9-8-12-6-4-3-5-7-12/h3-9,11,14,19H,10H2,1-2H3,(H3,17,18,20,22)/b9-8+/t14-/m0/s1
  • InChiKey: ITMUADQBPVEUHM-VFNNOXKTSA-N  

Network

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Synonyms

  • (2-oxo-2-ureido-ethyl) (2S)-3-methyl-2-[[(E)-2-phenylvinyl]sulfonylamino]butanoate
  • (2S)-3-methyl-2-[[(E)-2-phenylvinyl]sulfonylamino]butanoic acid (2-oxo-2-ureidoethyl) ester
  • (2S)-3-methyl-2-[[(E)-2-phenylvinyl]sulfonylamino]butyric acid (2-keto-2-ureido-ethyl) ester
  • [2-(aminocarbonylamino)-2-oxo-ethyl] (2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoate
  • MLS000774051
  • SMR000365156
  • ZINC03358494
  • T5282428

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Schistosoma mansoni hypothetical protein 0.0188 0.6063 0.6063
Loa Loa (eye worm) hypothetical protein 0.0145 0.3886 0.3886
Schistosoma mansoni tar DNA-binding protein 0.0267 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0145 0.3886 0.3886
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0211 0.7234 0.7234
Loa Loa (eye worm) hypothetical protein 0.0211 0.7234 0.7234
Schistosoma mansoni tar DNA-binding protein 0.0267 1 1
Echinococcus multilocularis tar DNA binding protein 0.0267 1 1
Schistosoma mansoni tar DNA-binding protein 0.0267 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0267 1 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.071 0.071
Entamoeba histolytica hypothetical protein 0.0153 0.4295 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0153 0.4295 0.4295
Entamoeba histolytica hypothetical protein 0.0153 0.4295 0.5
Schistosoma mansoni tar DNA-binding protein 0.0267 1 1
Schistosoma mansoni hypothetical protein 0.0153 0.4295 0.4295
Brugia malayi RNA recognition motif domain containing protein 0.0267 1 1
Brugia malayi hypothetical protein 0.0153 0.4295 0.4295
Loa Loa (eye worm) hypothetical protein 0.007 0.0154 0.0154
Echinococcus granulosus tar DNA binding protein 0.0267 1 1
Schistosoma mansoni hypothetical protein 0.0188 0.6063 0.6063
Echinococcus granulosus Rac GTPase activating protein 1 0.0081 0.071 0.071
Brugia malayi TAR-binding protein 0.0267 1 1
Loa Loa (eye worm) TAR-binding protein 0.0267 1 1
Brugia malayi RhoGAP domain containing protein 0.007 0.0154 0.0154
Entamoeba histolytica hypothetical protein 0.0153 0.4295 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0211 0.7234 0.7234
Brugia malayi Calcitonin receptor-like protein seb-1 0.0211 0.7234 0.7234
Brugia malayi RhoGAP domain containing protein 0.0081 0.071 0.071
Schistosoma mansoni transcription factor LCR-F1 0.0153 0.4295 0.4295
Schistosoma mansoni tar DNA-binding protein 0.0267 1 1
Echinococcus multilocularis geminin 0.0188 0.6063 0.6063
Schistosoma mansoni rac gtpase activating protein 0.0081 0.071 0.071
Echinococcus multilocularis Rac GTPase activating protein 1 0.0081 0.071 0.071
Loa Loa (eye worm) RNA binding protein 0.0267 1 1
Schistosoma mansoni hypothetical protein 0.0145 0.3886 0.3886
Giardia lamblia Rho GAP, putative 0.007 0.0154 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0153 0.4295 0.4295
Entamoeba histolytica hypothetical protein 0.0153 0.4295 0.5
Echinococcus granulosus geminin 0.0188 0.6063 0.6063

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 28.1838 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

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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