Detailed information for compound 1442394

Basic information

Technical information
  • TDR Targets ID: 1442394
  • Name: 7-methyl-4-[[4-[(E)-2-phenylethenyl]sulfonylp iperazin-1-yl]methyl]chromen-2-one
  • MW: 424.513 | Formula: C23H24N2O4S
  • H donors: 0 H acceptors: 3 LogP: 2.7 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc2c(c1)oc(=O)cc2CN1CCN(CC1)S(=O)(=O)/C=C/c1ccccc1
  • InChi: 1S/C23H24N2O4S/c1-18-7-8-21-20(16-23(26)29-22(21)15-18)17-24-10-12-25(13-11-24)30(27,28)14-9-19-5-3-2-4-6-19/h2-9,14-16H,10-13,17H2,1H3/b14-9+
  • InChiKey: LGNBOCWUWJWZQI-NTEUORMPSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 7-methyl-4-[[4-(2-phenylethenylsulfonyl)piperazin-1-yl]methyl]chromen-2-one
  • 7-methyl-4-[[4-(2-phenylvinylsulfonyl)piperazin-1-yl]methyl]chromen-2-one
  • 7-methyl-4-[[4-[(E)-2-phenylvinyl]sulfonylpiperazin-1-yl]methyl]chromen-2-one
  • 7-methyl-4-[[4-(2-phenylvinylsulfonyl)-1-piperazinyl]methyl]-2-chromenone
  • 7-methyl-4-[[4-[(E)-2-phenylvinyl]sulfonyl-1-piperazinyl]methyl]-2-chromenone
  • 7-methyl-4-[[4-[(E)-2-phenylvinyl]sulfonylpiperazin-1-yl]methyl]coumarin
  • 7-methyl-4-[[4-(2-phenylvinylsulfonyl)piperazin-1-yl]methyl]coumarin
  • MLS000394198
  • SMR000248592
  • T5346374

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens lamin A/C 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 lamin dm0 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 cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative 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
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis 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
Schistosoma mansoni 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
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus 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
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed 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
Loa Loa (eye worm) hypothetical 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
Schistosoma japonicum expressed protein 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
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.108 0.5
Onchocerca volvulus 0.0043 0.108 0.0814
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.108 0.1841
Mycobacterium leprae conserved hypothetical protein 0.0043 0.108 0.5
Echinococcus granulosus hexokinase 0.0167 0.5765 1
Schistosoma mansoni hypothetical protein 0.0071 0.2141 0.2895
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0039 0.0893 0.1548
Brugia malayi Hexokinase family protein 0.0052 0.1386 0.2286
Plasmodium vivax hexokinase, putative 0.0167 0.5765 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0088 0.2767 0.4779
Schistosoma mansoni hypothetical protein 0.0038 0.0856 0.0377
Trypanosoma cruzi hexokinase, putative 0.0167 0.5765 1
Echinococcus multilocularis musashi 0.0033 0.0664 0.1117
Onchocerca volvulus 0.0043 0.108 0.0814
Echinococcus granulosus jun protein 0.0088 0.2767 0.4779
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.0856 0.0377
Onchocerca volvulus 0.0167 0.5765 1
Treponema pallidum hexokinase (hxk) 0.0167 0.5765 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.108 0.1873
Loa Loa (eye worm) hypothetical protein 0.0043 0.108 0.1873
Loa Loa (eye worm) hypothetical protein 0.0033 0.0699 0.1212
Loa Loa (eye worm) hypothetical protein 0.0043 0.108 0.1873
Trypanosoma brucei hexokinase, putative 0.0167 0.5765 1
Echinococcus multilocularis hexokinase 0.0167 0.5765 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0642 0.1113
Echinococcus granulosus hexokinase type 2 0.0167 0.5765 1
Toxoplasma gondii hexokinase 0.0167 0.5765 1
Trypanosoma brucei hexokinase 0.0167 0.5765 1
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.108 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.0856 0.1452
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.0856 0.1452
Loa Loa (eye worm) hexokinase 0.0167 0.5765 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.108 0.1873
Trypanosoma cruzi hexokinase, putative 0.0167 0.5765 1
Echinococcus multilocularis hexokinase 0.0167 0.5765 1
Leishmania major hexokinase, putative 0.0167 0.5765 1
Brugia malayi beta-lactamase family protein 0.0043 0.108 0.1746
Brugia malayi beta-lactamase family protein 0.0043 0.108 0.1746
Loa Loa (eye worm) hexokinase 0.0052 0.1386 0.2405
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.108 1
Mycobacterium ulcerans lipase LipD 0.0043 0.108 0.5
Schistosoma mansoni jun-related protein 0.0071 0.2141 0.2895
Plasmodium falciparum hexokinase 0.0167 0.5765 0.5
Echinococcus granulosus hexokinase 0.0167 0.5765 1
Echinococcus multilocularis hexokinase type 2 0.0167 0.5765 1
Echinococcus granulosus hexokinase 0.0167 0.5765 1
Trichomonas vaginalis esterase, putative 0.0043 0.108 1
Echinococcus multilocularis lamin 0.0033 0.0664 0.1117
Mycobacterium ulcerans beta-lactamase 0.0043 0.108 0.5
Schistosoma mansoni hexokinase 0.0167 0.5765 1
Loa Loa (eye worm) hexokinase 0.0167 0.5765 1
Onchocerca volvulus 0.0043 0.108 0.0814
Mycobacterium leprae Probable lipase LipE 0.0043 0.108 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.108 1
Brugia malayi hexokinase type II 0.0053 0.144 0.2381
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.108 0.0814
Brugia malayi Hexokinase family protein 0.0167 0.5765 1
Echinococcus multilocularis lamin dm0 0.0033 0.0664 0.1117
Echinococcus granulosus intermediate filament protein 0.0033 0.0664 0.1117
Onchocerca volvulus 0.0069 0.2049 0.2715
Echinococcus multilocularis hexokinase 0.0167 0.5765 1
Entamoeba histolytica hexokinase 1 0.0167 0.5765 1
Onchocerca volvulus 0.0167 0.5765 1
Trypanosoma brucei hexokinase 0.0167 0.5765 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.2675 0.464
Schistosoma mansoni voltage-gated potassium channel 0.0042 0.1027 0.0712
Loa Loa (eye worm) hypothetical protein 0.0043 0.108 0.1873
Loa Loa (eye worm) hypothetical protein 0.0033 0.0664 0.1152
Onchocerca volvulus 0.0167 0.5765 1
Loa Loa (eye worm) hexokinase type II 0.0167 0.5765 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0023 0.0039
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0039 0.0893 0.1416
Brugia malayi hypothetical protein 0.0038 0.0856 0.1353
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0039 0.0893 0.1515
Onchocerca volvulus 0.0104 0.3402 0.5368
Leishmania major hexokinase, putative 0.0167 0.5765 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.108 0.1873
Echinococcus granulosus lamin 0.0033 0.0664 0.1117
Brugia malayi beta-lactamase 0.0043 0.108 0.1746
Brugia malayi bZIP transcription factor family protein 0.0088 0.2767 0.4718
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0664 0.1152
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.108 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.144 0.2498
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.108 0.1746
Schistosoma mansoni voltage-gated potassium channel 0.0042 0.1027 0.0712
Mycobacterium ulcerans hypothetical protein 0.0043 0.108 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.108 0.1873
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.108 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.144 0.2498
Brugia malayi Hexokinase family protein 0.0104 0.3402 0.5838
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0088 0.2767 0.4779
Loa Loa (eye worm) hypothetical protein 0.0114 0.3749 0.6503
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.108 0.1841
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0039 0.0893 0.1515
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.108 0.0814
Echinococcus multilocularis jun protein 0.0088 0.2767 0.4779
Brugia malayi hypothetical protein 0.0069 0.2049 0.3454
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.108 1
Loa Loa (eye worm) hexokinase 0.0104 0.3402 0.5902
Onchocerca volvulus Hexokinase homolog 0.0104 0.3402 0.5368
Loa Loa (eye worm) beta-lactamase 0.0043 0.108 0.1873
Entamoeba histolytica hexokinase 2 0.0167 0.5765 1
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0664 0.1152
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0089 0.0154
Brugia malayi intermediate filament protein 0.0033 0.0664 0.1014
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0664 0.1014
Brugia malayi hexokinase 0.0167 0.5765 1
Echinococcus granulosus lamin dm0 0.0033 0.0664 0.1117

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 260 uM PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224] ChEMBL. No reference
Potency (functional) = 0.631 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 8.9125 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) 9.285 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 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) = 25.1189 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) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) 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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