Detailed information for compound 1459451

Basic information

Technical information
  • TDR Targets ID: 1459451
  • Name: 1-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-y l]-2-oxoethyl]quinoxalin-2-one
  • MW: 430.453 | Formula: C20H19FN4O4S
  • H donors: 0 H acceptors: 4 LogP: 1.14 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)S(=O)(=O)N1CCN(CC1)C(=O)Cn1c(=O)cnc2c1cccc2
  • InChi: 1S/C20H19FN4O4S/c21-15-5-7-16(8-6-15)30(28,29)24-11-9-23(10-12-24)20(27)14-25-18-4-2-1-3-17(18)22-13-19(25)26/h1-8,13H,9-12,14H2
  • InChiKey: KXDILMDGZNTMPF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxo-ethyl]quinoxalin-2-one
  • 1-[2-[4-(4-fluorophenyl)sulfonyl-1-piperazinyl]-2-oxoethyl]-2-quinoxalinone
  • 1-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-keto-ethyl]quinoxalin-2-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0455 0.0291
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0455 0.0291
Echinococcus multilocularis potassium:sodium hyperpolarization activated 0.0012 0.0017 0.0017
Loa Loa (eye worm) hypothetical protein 0.0043 0.0455 0.0455
Echinococcus multilocularis monoacylglycerol lipase abhd12 0.003 0.0264 0.0264
Echinococcus granulosus hyperpolarization activated cyclic 0.0012 0.0017 0.0017
Loa Loa (eye worm) amidase 0.0089 0.1079 0.1079
Echinococcus granulosus fatty acid amide hydrolase 1 0.0089 0.1079 0.1079
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0012 0.0017 0.0017
Onchocerca volvulus 0.0043 0.0455 0.249
Echinococcus granulosus ankyrin repeat protein 0.0476 0.6415 0.6415
Schistosoma mansoni voltage-gated potassium channel 0.005 0.0549 0.0549
Trichomonas vaginalis conserved hypothetical protein 0.003 0.0264 0.0364
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.004 0.0411 0.058
Echinococcus granulosus cyclic nucleotide gated cation channel alpha 3 0.0012 0.0017 0.0017
Schistosoma mansoni family S9 unassigned peptidase (S09 family) 0.003 0.0264 0.0264
Echinococcus granulosus abhydrolase domain containing 3 0.003 0.0264 0.0264
Echinococcus multilocularis cyclic nucleotide gated cation channel alpha 3 0.0012 0.0017 0.0017
Onchocerca volvulus 0.0043 0.0455 0.249
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0455 0.0645
Mycobacterium ulcerans hypothetical protein 0.0503 0.6797 1
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0455 0.0291
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0455 0.0291
Loa Loa (eye worm) beta-lactamase 0.0043 0.0455 0.0455
Echinococcus multilocularis abhydrolase domain containing 3 0.003 0.0264 0.0264
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0455 0.0291
Giardia lamblia Cgi67 serine protease precursor-like protein 0.003 0.0264 0.5
Plasmodium falciparum esterase, putative 0.0503 0.6797 1
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.0012 0.0017 0.0017
Mycobacterium ulcerans hypothetical protein 0.0043 0.0455 0.0291
Schistosoma mansoni voltage-gated potassium channel 0.005 0.0549 0.0549
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0503 0.6797 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0455 0.0645
Onchocerca volvulus 0.0043 0.0455 0.249
Mycobacterium ulcerans amidase 0.0089 0.1079 0.1247
Leishmania major hypothetical protein, conserved 0.003 0.0264 0.00000014047
Mycobacterium tuberculosis Possible lysophospholipase 0.0503 0.6797 1
Mycobacterium ulcerans lipase LipD 0.0043 0.0455 0.0291
Mycobacterium tuberculosis Conserved protein 0.0043 0.0455 0.0291
Mycobacterium tuberculosis Conserved protein 0.0043 0.0455 0.0291
Plasmodium falciparum lysophospholipase, putative 0.0503 0.6797 1
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0455 0.0291
Leishmania major hypothetical protein, conserved 0.0089 0.1079 0.1247
Loa Loa (eye worm) amidase 0.0089 0.1079 0.1079
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0455 0.0455
Echinococcus multilocularis Phospholipase carboxylesterase 0.003 0.0264 0.0264
Leishmania major monoglyceride lipase, putative 0.0503 0.6797 1
Echinococcus multilocularis ankyrin repeat protein 0.0476 0.6415 0.6415
Mycobacterium tuberculosis Probable amidase AmiB2 (aminohydrolase) 0.0089 0.1079 0.1247
Echinococcus granulosus sn1 specific diacylglycerol lipase beta 0.0143 0.1826 0.1826
Mycobacterium ulcerans amidase 0.0089 0.1079 0.1247
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0455 0.0645
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0455 0.0455
Trichomonas vaginalis lipase containing protein, putative 0.0143 0.1826 0.2668
Trichomonas vaginalis Clan SC, family S9, unassigned serine peptidase 0.003 0.0264 0.0364
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.003 0.0264 0.0364
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0503 0.6797 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0089 0.1079 0.1079
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0012 0.0017 0.0017
Trichomonas vaginalis conserved hypothetical protein 0.003 0.0264 0.0364
Loa Loa (eye worm) hypothetical protein 0.003 0.0264 0.0264
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0089 0.1079 1
Trypanosoma cruzi amidase, putative 0.0089 0.1079 0.1247
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0455 0.0291
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0016 0.0072 0.0072
Mycobacterium tuberculosis Probable amidase AmiD (acylamidase) (acylase) 0.0089 0.1079 0.1247
Echinococcus multilocularis hyperpolarization activated cyclic 0.0012 0.0017 0.0017
Trypanosoma cruzi hypothetical protein, conserved 0.0143 0.1826 0.239
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0089 0.1079 0.5
Plasmodium falciparum lysophospholipase, putative 0.0503 0.6797 1
Brugia malayi beta-lactamase family protein 0.0043 0.0455 0.0455
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0455 0.0291
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.003 0.0264 0.0364
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0503 0.6797 1
Echinococcus multilocularis voltage gated potassium channel 0.0016 0.0072 0.0072
Mycobacterium tuberculosis Probable amidase AmiA2 (aminohydrolase) 0.0089 0.1079 0.1247
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0012 0.0017 0.0017
Plasmodium vivax PST-A protein 0.0503 0.6797 1
Plasmodium falciparum glutamyl-tRNA(Gln) amidotransferase subunit A 0.0089 0.1079 0.1247
Brugia malayi MGC83647 protein 0.003 0.0264 0.0264
Schistosoma mansoni fatty-acid amide hydrolase 0.0736 1 1
Toxoplasma gondii ABC1 family protein 0.0043 0.0455 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0455 0.0291
Loa Loa (eye worm) hypothetical protein 0.0012 0.0017 0.0017
Trypanosoma brucei monoglyceride lipase, putative 0.0503 0.6797 1
Trypanosoma cruzi amidase, putative 0.0089 0.1079 0.1247
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0046 0.0494 0.0494
Trichomonas vaginalis Clan SC, family S9, unassigned serine peptidase 0.003 0.0264 0.0364
Echinococcus granulosus voltage gated potassium channel 0.0016 0.0072 0.0072
Loa Loa (eye worm) lipase 0.0143 0.1826 0.1826
Mycobacterium ulcerans amidase 0.0089 0.1079 0.1247
Echinococcus multilocularis glutamyl tRNA(Gln) amidotransferase subunit A 0.0089 0.1079 0.1079
Schistosoma mansoni voltage-gated potassium channel 0.0016 0.0072 0.0072
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0455 0.0291
Trypanosoma brucei lipase domain protein, putative 0.0143 0.1826 0.239
Plasmodium falciparum lysophospholipase, putative 0.0503 0.6797 1
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0012 0.0017 0.0017
Mycobacterium tuberculosis Conserved protein 0.0043 0.0455 0.0291
Trichomonas vaginalis conserved hypothetical protein 0.003 0.0264 0.0364
Leishmania major hypothetical protein, conserved 0.0043 0.0455 0.0291
Trichomonas vaginalis conserved hypothetical protein 0.003 0.0264 0.0364
Trichomonas vaginalis Clan SC, family S9, unassigned serine peptidase 0.003 0.0264 0.0364
Trypanosoma brucei monoglyceride lipase, putative 0.0503 0.6797 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0503 0.6797 1
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0012 0.0017 0.0017
Loa Loa (eye worm) hypothetical protein 0.0043 0.0455 0.0455
Echinococcus granulosus monoacylglycerol lipase abhd12 0.003 0.0264 0.0264
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0503 0.6797 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0503 0.6797 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0455 0.0645
Trypanosoma brucei fatty-acid amide hydrolase, putative 0.0089 0.1079 0.1247
Mycobacterium tuberculosis Possible amidase (aminohydrolase) 0.0089 0.1079 0.1247
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0012 0.0017 0.0017
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0455 0.0455
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0503 0.6797 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0455 0.0455
Loa Loa (eye worm) hypothetical protein 0.003 0.0264 0.0264
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0455 0.0455
Trichomonas vaginalis conserved hypothetical protein 0.003 0.0264 0.0364
Trichomonas vaginalis conserved hypothetical protein 0.003 0.0264 0.0364
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0016 0.0072 0.0072
Schistosoma mansoni fatty-acid amide hydrolase 0.0089 0.1079 0.1079
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0455 0.0291
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0046 0.0494 0.0494
Trichomonas vaginalis lipase containing protein, putative 0.0143 0.1826 0.2668
Trichomonas vaginalis conserved hypothetical protein 0.0503 0.6797 1
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0012 0.0017 0.0017
Mycobacterium ulcerans amidase 0.0089 0.1079 0.1247
Brugia malayi beta-lactamase family protein 0.0043 0.0455 0.0455
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0503 0.6797 1
Schistosoma mansoni transient receptor potential cation channel subfamily A member 0.0476 0.6415 0.6415
Schistosoma mansoni voltage-gated potassium channel 0.0016 0.0072 0.0072
Echinococcus granulosus glutamyl tRNAGln amidotransferase subunit A 0.0089 0.1079 0.1079
Brugia malayi Cyclic-nucleotide gated cation channel 0.0012 0.0017 0.0017
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.003 0.0264 0.0364
Echinococcus multilocularis sn1 specific diacylglycerol lipase beta 0.0143 0.1826 0.1826
Brugia malayi putative amidase 0.0089 0.1079 0.1079
Brugia malayi beta-lactamase 0.0043 0.0455 0.0455
Mycobacterium ulcerans peptide amidase, GatA 0.0089 0.1079 0.1247
Schistosoma mansoni voltage-gated potassium channel 0.0012 0.0017 0.0017
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0736 1 1
Brugia malayi Amidase family protein 0.0089 0.1079 0.1079
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0089 0.1079 0.5
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0012 0.0017 0.0017
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.004 0.0411 0.058
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0455 0.0455
Trichomonas vaginalis conserved hypothetical protein 0.003 0.0264 0.0364
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0012 0.0017 0.0017
Brugia malayi Lipase family protein 0.0143 0.1826 0.1826
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0736 1 1
Mycobacterium ulcerans beta-lactamase 0.0043 0.0455 0.0291
Trichomonas vaginalis conserved hypothetical protein 0.003 0.0264 0.0364
Schistosoma mansoni glutamyl-tRNA(Gln) amidotransferase subunit A 0.0089 0.1079 0.1079
Brugia malayi Protein C20orf22 0.003 0.0264 0.0264
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0455 0.0645
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0455 0.0291
Echinococcus granulosus potassium:sodium hyperpolarization activated 0.0012 0.0017 0.0017
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0455 0.0291
Mycobacterium ulcerans lysophospholipase 0.0503 0.6797 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.0736 1 1
Trichomonas vaginalis Clan SC, family S9, unassigned serine peptidase 0.003 0.0264 0.0364
Echinococcus granulosus abhydrolase domain containing protein 13 0.003 0.0264 0.0264
Mycobacterium ulcerans amidase 0.0089 0.1079 0.1247
Loa Loa (eye worm) hypothetical protein 0.0043 0.0455 0.0455
Trypanosoma cruzi monoglyceride lipase, putative 0.0503 0.6797 1
Mycobacterium ulcerans aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0089 0.1079 0.1247
Echinococcus granulosus fatty acid amide hydrolase 1 0.0736 1 1
Mycobacterium leprae PROBABLE GLUTAMYL-TRNA(GLN) AMIDOTRANSFERASE (SUBUNIT A) GATA (Glu-ADT SUBUNIT A) 0.0089 0.1079 0.0984
Loa Loa (eye worm) hypothetical protein 0.0041 0.0416 0.0416
Mycobacterium leprae PROBABLE AMIDASE AMIC (AMINOHYDROLASE) 0.0089 0.1079 0.0984
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0016 0.0072 0.0072
Onchocerca volvulus 0.0143 0.1826 1
Leishmania major hypothetical protein, conserved 0.0143 0.1826 0.239
Loa Loa (eye worm) hypothetical protein 0.0736 1 1
Plasmodium vivax glutamyl-tRNA(Gln) amidotransferase subunit A, putative 0.0089 0.1079 0.1247
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0046 0.0494 0.0494
Trichomonas vaginalis esterase, putative 0.0043 0.0455 0.0645
Loa Loa (eye worm) hypothetical protein 0.0043 0.0455 0.0455
Loa Loa (eye worm) hypothetical protein 0.0016 0.0072 0.0072
Loa Loa (eye worm) hypothetical protein 0.003 0.0264 0.0264
Loa Loa (eye worm) hypothetical protein 0.0043 0.0455 0.0455
Loa Loa (eye worm) hypothetical protein 0.003 0.0264 0.0264
Schistosoma mansoni family S9 unassigned peptidase (S09 family) 0.003 0.0264 0.0264
Trichomonas vaginalis Clan SC, family S9, unassigned serine peptidase 0.003 0.0264 0.0364
Echinococcus granulosus hyperpolarization activated cyclic 0.0012 0.0017 0.0017
Brugia malayi MGC79044 protein 0.003 0.0264 0.0264
Schistosoma mansoni amidase 0.0736 1 1
Echinococcus granulosus Phospholipase carboxylesterase 0.003 0.0264 0.0264
Echinococcus granulosus transient receptor potential cation channel 0.0482 0.6499 0.6499
Schistosoma mansoni peptidase 0.003 0.0264 0.0264
Echinococcus multilocularis hyperpolarization activated cyclic 0.0012 0.0017 0.0017
Mycobacterium tuberculosis Probable amidase AmiC (aminohydrolase) 0.0089 0.1079 0.1247
Echinococcus multilocularis transient receptor potential cation channel 0.0483 0.6509 0.6509
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0503 0.6797 1
Brugia malayi Amidase family protein 0.0089 0.1079 0.1079
Trichomonas vaginalis conserved hypothetical protein 0.0503 0.6797 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.003 0.0264 0.0364
Trichomonas vaginalis conserved hypothetical protein 0.003 0.0264 0.0364
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0046 0.0494 0.0494
Loa Loa (eye worm) hypothetical protein 0.003 0.0264 0.0264
Trypanosoma cruzi hypothetical protein, conserved 0.0143 0.1826 0.239
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.3686 0.5237
Trypanosoma brucei lipase domain protein, putative 0.0143 0.1826 0.239
Loa Loa (eye worm) hypothetical protein 0.0043 0.0455 0.0455

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.3162 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) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] 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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