Detailed information for compound 1429376

Basic information

Technical information
  • TDR Targets ID: 1429376
  • Name: [2-[(3-morpholin-4-ylsulfonylphenyl)amino]-2- oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-e noate
  • MW: 490.526 | Formula: C23H26N2O8S
  • H donors: 1 H acceptors: 4 LogP: 1.82 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1c(cccc1OC)/C=C/C(=O)OCC(=O)Nc1cccc(c1)S(=O)(=O)N1CCOCC1
  • InChi: 1S/C23H26N2O8S/c1-30-20-8-3-5-17(23(20)31-2)9-10-22(27)33-16-21(26)24-18-6-4-7-19(15-18)34(28,29)25-11-13-32-14-12-25/h3-10,15H,11-14,16H2,1-2H3,(H,24,26)/b10-9+
  • InChiKey: BHKVROIHBOZJDO-MDZDMXLPSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[(3-morpholin-4-ylsulfonylphenyl)amino]-2-oxoethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate
  • [2-[(3-morpholinosulfonylphenyl)amino]-2-oxo-ethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate
  • [2-[(3-morpholinosulfonylphenyl)amino]-2-oxo-ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
  • 3-(2,3-dimethoxyphenyl)prop-2-enoic acid [2-[(3-morpholinosulfonylphenyl)amino]-2-oxoethyl] ester
  • (E)-3-(2,3-dimethoxyphenyl)prop-2-enoic acid [2-[(3-morpholinosulfonylphenyl)amino]-2-oxoethyl] ester
  • 3-(2,3-dimethoxyphenyl)acrylic acid [2-keto-2-[(3-morpholinosulfonylphenyl)amino]ethyl] ester
  • (E)-3-(2,3-dimethoxyphenyl)acrylic acid [2-keto-2-[(3-morpholinosulfonylphenyl)amino]ethyl] ester
  • [2-[(3-morpholin-4-ylsulfonylphenyl)amino]-2-oxo-ethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate
  • [2-[(3-morpholin-4-ylsulfonylphenyl)amino]-2-oxo-ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
  • SMR000368468
  • T0514-3743
  • MLS000775386

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
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
Loa Loa (eye worm) hypothetical protein 0.0149 0.161 0.4991
Chlamydia trachomatis methionine--tRNA ligase 0.0281 0.3225 1
Echinococcus multilocularis glycyl tRNA synthetase 0.0218 0.2457 0.2315
Loa Loa (eye worm) hypothetical protein 0.0043 0.0319 0.0989
Brugia malayi intermediate filament protein 0.0033 0.0185 0.0575
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0319 0.0136
Echinococcus granulosus glycyl tRNA synthetase 0.0218 0.2457 0.2315
Mycobacterium ulcerans leucyl-tRNA synthetase 0.0045 0.0334 1
Wolbachia endosymbiont of Brugia malayi leucyl-tRNA synthetase 0.0045 0.0334 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0319 0.0989
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0395 0.1224
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0319 0.0989
Loa Loa (eye worm) beta-lactamase 0.0043 0.0319 0.0989
Trypanosoma brucei methionyl-tRNA synthetase, putative 0.0045 0.0334 1
Brugia malayi methionyl-tRNA synthetase 0.0045 0.0334 0.1035
Trypanosoma cruzi methionyl-tRNA synthetase, putative 0.0045 0.0334 1
Brugia malayi bifunctional aminoacyl-tRNA synthetase 0.0218 0.2457 0.7619
Echinococcus multilocularis muscleblind protein 1 0.0149 0.161 0.1451
Echinococcus multilocularis methionyl tRNA synthetase, cytoplasmic 0.0281 0.3225 0.3097
Leishmania major leucyl-tRNA synthetase, putative 0.0045 0.0334 1
Wolbachia endosymbiont of Brugia malayi methionyl-tRNA synthetase 0.0045 0.0334 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.3191 1
Treponema pallidum methionyl-tRNA synthetase 0.0281 0.3225 1
Loa Loa (eye worm) multisynthetase complex auxiliary component p43 0.0236 0.2677 0.8302
Loa Loa (eye worm) hypothetical protein 0.0149 0.161 0.4991
Brugia malayi methionyl-tRNA synthetase 0.0281 0.3225 1
Mycobacterium tuberculosis Methionyl-tRNA synthetase MetS (MetRS) (methionine--tRNA ligase) 0.0045 0.0334 0.0051
Echinococcus multilocularis microtubule associated protein 2 0.0833 1 1
Echinococcus multilocularis neuropeptide receptor A26 0.0461 0.5431 0.5345
Schistosoma mansoni leucyl-tRNA synthetase 0.0045 0.0334 0.0151
Onchocerca volvulus 0.0043 0.0319 1
Plasmodium vivax hypothetical protein, conserved 0.0045 0.0334 1
Brugia malayi beta-lactamase 0.0043 0.0319 0.0989
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0395 0.1224
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0185 0.0575
Echinococcus granulosus neuropeptide s receptor 0.0461 0.5431 0.5345
Loa Loa (eye worm) methionyl-tRNA synthetase 0.0045 0.0334 0.1035
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0185 0.0575
Echinococcus granulosus muscleblind protein 0.0149 0.161 0.1451
Loa Loa (eye worm) hypothetical protein 0.0043 0.0319 0.0989
Giardia lamblia Methionyl-tRNA synthetase 0.0045 0.0334 0.5
Echinococcus multilocularis methionine tRNA synthetase 0.0045 0.0334 0.0151
Echinococcus granulosus neuropeptide receptor A26 0.0461 0.5431 0.5345
Loa Loa (eye worm) hypothetical protein 0.0032 0.0178 0.0552
Plasmodium falciparum methionine--tRNA ligase 0.0045 0.0334 0.5
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0185 0.0575
Echinococcus granulosus methionine tRNA synthetase 0.0045 0.0334 0.0151
Mycobacterium leprae Probable methionyl-tRNA synthase MetS 0.0045 0.0334 1
Trichomonas vaginalis methionine-tRNA synthetase, putative 0.0045 0.0334 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0319 0.0989
Loa Loa (eye worm) hypothetical protein 0.0043 0.0319 0.0989
Toxoplasma gondii tRNA ligases class I (M) protein 0.0045 0.0334 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0395 0.1224
Loa Loa (eye worm) hypothetical protein 0.0034 0.0202 0.0627
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0319 0.0136
Loa Loa (eye worm) hypothetical protein 0.0033 0.0185 0.0575
Schistosoma mansoni methionine-tRNA synthetase 0.0281 0.3225 0.3097
Echinococcus multilocularis leucyl tRNA synthetase 0.0045 0.0334 0.0151
Plasmodium vivax methionine--tRNA ligase, putative 0.0045 0.0334 1
Brugia malayi beta-lactamase family protein 0.0043 0.0319 0.0989
Loa Loa (eye worm) hypothetical protein 0.005 0.0395 0.1224
Onchocerca volvulus 0.0043 0.0319 1
Echinococcus granulosus methionyl tRNA synthetase cytoplasmic 0.0281 0.3225 0.3097
Brugia malayi Muscleblind-like protein 0.0149 0.161 0.4991
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0319 0.0136
Entamoeba histolytica methionyl-tRNA synthetase, putative 0.0281 0.3225 0.5
Schistosoma mansoni methionine-tRNA synthetase 0.0045 0.0334 0.0151
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0319 0.0136
Toxoplasma gondii methionyl-tRNA synthetase 0.0045 0.0334 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.0334 0.1035
Echinococcus multilocularis neuropeptide s receptor 0.0461 0.5431 0.5345
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0202 0.0627
Plasmodium vivax methionine--tRNA ligase, putative 0.0045 0.0334 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.0334 0.1035
Schistosoma mansoni microtubule-associated protein tau 0.0833 1 1
Mycobacterium ulcerans methionyl-tRNA synthetase 0.0045 0.0334 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0319 0.0989
Leishmania major methionyl-tRNA synthetase, putative 0.0045 0.0334 1
Schistosoma mansoni hypothetical protein 0.0034 0.0202 0.0017
Loa Loa (eye worm) hypothetical protein 0.0043 0.0319 0.0989
Echinococcus multilocularis muscleblind protein 0.0149 0.161 0.1451
Brugia malayi glycyl-tRNA synthetase 0.0218 0.2457 0.7619
Giardia lamblia Leucyl-tRNA synthetase 0.0045 0.0334 0.5
Loa Loa (eye worm) glycyl-tRNA synthetase 0.0218 0.2457 0.7619
Brugia malayi beta-lactamase family protein 0.0043 0.0319 0.0989
Onchocerca volvulus 0.0043 0.0319 1
Loa Loa (eye worm) hypothetical protein 0.0281 0.3225 1
Loa Loa (eye worm) bifunctional aminoacyl-tRNA synthetase 0.0218 0.2457 0.7619
Plasmodium falciparum methionine--tRNA ligase, putative 0.0045 0.0334 0.5
Brugia malayi protein ZK524.3 0.0045 0.0334 0.1035
Schistosoma mansoni glycyl-tRNA synthetase 0.0218 0.2457 0.2315

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0045 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 10 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) = 14.1254 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.9341 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (binding) = 28.1838 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] 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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