Detailed information for compound 1364887

Basic information

Technical information
  • TDR Targets ID: 1364887
  • Name: [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-ox oethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenz oate
  • MW: 478.512 | Formula: C18H23FN2O8S2
  • H donors: 0 H acceptors: 6 LogP: -0.25 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N(C1CCS(=O)(=O)C1)C)COC(=O)c1cc(ccc1F)S(=O)(=O)N1CCOCC1
  • InChi: 1S/C18H23FN2O8S2/c1-20(13-4-9-30(24,25)12-13)17(22)11-29-18(23)15-10-14(2-3-16(15)19)31(26,27)21-5-7-28-8-6-21/h2-3,10,13H,4-9,11-12H2,1H3
  • InChiKey: ZYGXGKHLIMLUFU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[(1,1-dioxothiolan-3-yl)-methyl-amino]-2-oxo-ethyl] 2-fluoro-5-morpholinosulfonyl-benzoate
  • 2-fluoro-5-morpholinosulfonylbenzoic acid [2-[(1,1-dioxo-3-thiolanyl)-methylamino]-2-oxoethyl] ester
  • 2-fluoro-5-morpholinosulfonyl-benzoic acid [2-[(1,1-diketothiolan-3-yl)-methyl-amino]-2-keto-ethyl] ester
  • [2-[(1,1-dioxothiolan-3-yl)-methyl-amino]-2-oxo-ethyl] 2-fluoro-5-morpholin-4-ylsulfonyl-benzoate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens v-ets avian erythroblastosis virus E26 oncogene homolog Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni ets-related Get druggable targets OG5_131947 All targets in OG5_131947
Loa Loa (eye worm) fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
Brugia malayi Fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
Schistosoma japonicum ko:K09435 transcriptional regulator ERG, putative Get druggable targets OG5_131947 All targets in OG5_131947
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 granulosus GA binding protein alpha chain 0.0087 0.2638 0.3526
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.2003 0.2677
Loa Loa (eye worm) hypothetical protein 0.0049 0.1057 0.1009
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0087 0.2638 0.2599
Schistosoma mansoni hypothetical protein 0.0025 0.0053 0.0053
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0148 0.0198
Echinococcus multilocularis GA binding protein alpha chain 0.0087 0.2638 0.3526
Schistosoma mansoni bromodomain containing protein 0.0076 0.2182 0.2182
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0281 0.5
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0148 0.0198
Echinococcus multilocularis geminin 0.0205 0.7483 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.0817 0.1091
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0281 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.7483 0.7483
Echinococcus granulosus geminin 0.0205 0.7483 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.2003 0.2677
Loa Loa (eye worm) fli-1 protein 0.0265 1 1
Schistosoma mansoni gabp alpha 0.0087 0.2638 0.2638
Brugia malayi Bromodomain containing protein 0.0046 0.0935 0.0687
Loa Loa (eye worm) hypothetical protein 0.0085 0.2554 0.2514
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0281 0.5
Brugia malayi hypothetical protein 0.003 0.0281 0.0015
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0281 0.5
Schistosoma mansoni ets-related 0.0265 1 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0281 0.5
Brugia malayi Bromodomain containing protein 0.0091 0.2767 0.2569
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0148 0.0148
Loa Loa (eye worm) hypothetical protein 0.0046 0.0938 0.089
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.0817 0.1091
Brugia malayi Ets-domain containing protein 0.0087 0.2638 0.2437
Brugia malayi Ets-domain containing protein 0.0087 0.2638 0.2437
Loa Loa (eye worm) hypothetical protein 0.003 0.0281 0.023
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0281 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0281 0.5
Loa Loa (eye worm) hypothetical protein 0.0075 0.2114 0.2072
Schistosoma mansoni hypothetical protein 0.0205 0.7483 0.7483
Loa Loa (eye worm) hypothetical protein 0.0052 0.1152 0.1105
Leishmania major hypothetical protein, conserved 0.003 0.0281 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 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

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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