Detailed information for compound 1403068

Basic information

Technical information
  • TDR Targets ID: 1403068
  • Name: 1-(3-fluorophenyl)sulfonyl-4-(2-methoxyphenyl )piperazine
  • MW: 350.408 | Formula: C17H19FN2O3S
  • H donors: 0 H acceptors: 2 LogP: 2.73 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1N1CCN(CC1)S(=O)(=O)c1cccc(c1)F
  • InChi: 1S/C17H19FN2O3S/c1-23-17-8-3-2-7-16(17)19-9-11-20(12-10-19)24(21,22)15-6-4-5-14(18)13-15/h2-8,13H,9-12H2,1H3
  • InChiKey: OTEGGHCSNZVVCF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • Oprea1_641796
  • 1-[(3-fluorophenyl)sulfonyl]-4-(2-methoxyphenyl)piperazine
  • MLS000088104
  • SMR000072327
  • ZINC01098247

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens multiple endocrine neoplasia I No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
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
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0014 0.0044
Brugia malayi beta-lactamase family protein 0.0043 0.0096 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0096 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0096 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0096 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0096 1
Brugia malayi beta-lactamase family protein 0.0043 0.0096 1
Trichomonas vaginalis esterase, putative 0.0043 0.0096 1
Onchocerca volvulus 0.0043 0.0096 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0014 0.0044
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0009 0.0074
Loa Loa (eye worm) hypothetical protein 0.0043 0.0096 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0096 1
Brugia malayi CXXC zinc finger family protein 0.0035 0.0074 0.7325
Loa Loa (eye worm) beta-lactamase 0.0043 0.0096 1
Schistosoma mansoni cpg binding protein 0.0037 0.0079 0.0648
Schistosoma mansoni cpg binding protein 0.0037 0.0079 0.0648
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0096 0.0718
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0096 0.5
Echinococcus multilocularis cpg binding protein 0.0037 0.0079 0.0578
Brugia malayi beta-lactamase 0.0043 0.0096 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0096 1
Mycobacterium tuberculosis Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras 0.3329 0.8285 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0096 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0096 0.0718
Loa Loa (eye worm) hypothetical protein 0.0043 0.0096 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.0171 0.1403
Schistosoma mansoni hypothetical protein 0.0494 0.1219 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0096 1
Echinococcus multilocularis dnaJ subfamily B 0.0494 0.1219 1
Echinococcus granulosus cpg binding protein 0.0037 0.0079 0.0578
Loa Loa (eye worm) hypothetical protein 0.0043 0.0096 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.068 0.0713
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0096 0.5
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0074 0.7314
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0096 0.5
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.0151 0.0056
Schistosoma mansoni cpg binding protein 0.0035 0.0074 0.0608
Leishmania major hypothetical protein, conserved 0.0043 0.0096 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0096 0.0787
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0096 1
Onchocerca volvulus 0.0043 0.0096 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0096 1
Onchocerca volvulus 0.0043 0.0096 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0096 0.0787
Echinococcus granulosus dnaJ subfamily B 0.0494 0.1219 1

Activities

Activity type Activity value Assay description Source Reference
AC50 (binding) = 28.757 uM PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787] ChEMBL. No reference
Potency (functional) = 1.7783 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) 4.1475 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) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (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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