Detailed information for compound 1408839

Basic information

Technical information
  • TDR Targets ID: 1408839
  • Name: cyclopropyl-[4-(4-methoxyphenyl)sulfonylpiper azin-1-yl]methanone
  • MW: 324.395 | Formula: C15H20N2O4S
  • H donors: 0 H acceptors: 3 LogP: 0.77 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)S(=O)(=O)N1CCN(CC1)C(=O)C1CC1
  • InChi: 1S/C15H20N2O4S/c1-21-13-4-6-14(7-5-13)22(19,20)17-10-8-16(9-11-17)15(18)12-2-3-12/h4-7,12H,2-3,8-11H2,1H3
  • InChiKey: JSCHSMXAVRXNTF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • cyclopropyl-[4-(4-methoxyphenyl)sulfonyl-1-piperazinyl]methanone
  • ZINC00414005
  • Oprea1_574416
  • ASN 05261127
  • Cyclopropyl-[4-(4-methoxy-benzenesulfonyl)-piperazin-1-yl]-methanone
  • IVK/0044870
  • Oprea1_336424

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens pyruvate kinase, muscle Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 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
Trypanosoma brucei pyruvate kinase 1 Get druggable targets OG5_126685 All targets in OG5_126685
Brugia malayi Pyruvate kinase, M2 isozyme Get druggable targets OG5_126685 All targets in OG5_126685
Brugia malayi Pyruvate kinase, muscle isozyme Get druggable targets OG5_126685 All targets in OG5_126685
Chlamydia trachomatis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Toxoplasma gondii pyruvate kinase PyK1 Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trichomonas vaginalis pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus granulosus pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Mycobacterium leprae Probable pyruvate kinase PykA Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma mansoni pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus granulosus pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium vivax pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania braziliensis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus multilocularis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma brucei gambiense pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium knowlesi pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania major pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Mycobacterium ulcerans pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Trypanosoma brucei gambiense pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania mexicana pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma cruzi pyruvate kinase 2, putative Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus multilocularis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Onchocerca volvulus Pyruvate kinase homolog Get druggable targets OG5_126685 All targets in OG5_126685
Giardia lamblia Pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma japonicum Pyruvate kinase isozyme R, putative Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma japonicum ko:K00873 pyruvate kinase [EC2.7.1.40], putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania mexicana pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Trichomonas vaginalis pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Neospora caninum Pyruvate kinase (EC 2.7.1.40), related Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma brucei pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma congolense pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus multilocularis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium yoelii pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium falciparum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Mycobacterium tuberculosis Probable pyruvate kinase PykA Get druggable targets OG5_126685 All targets in OG5_126685
Cryptosporidium hominis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania infantum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania infantum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Candida albicans pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Onchocerca volvulus Pyruvate kinase homolog Get druggable targets OG5_126685 All targets in OG5_126685
Babesia bovis pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma cruzi pyruvate kinase 2, putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania donovani pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium berghei pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Onchocerca volvulus Pyruvate kinase homolog Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania major pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Theileria parva pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Candida albicans pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania braziliensis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania braziliensis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma mansoni pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Entamoeba histolytica pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) pyruvate kinase-PB Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126685 All targets in OG5_126685
Cryptosporidium parvum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
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 %
Echinococcus granulosus pyruvate kinase pyruvate kinase, muscle 605 aa 521 aa 34.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0043 0.0024 0.0039
Brugia malayi Peptidase family M13 containing protein 0.0114 0.0172 0.0914
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0024 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0024 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0024 0.0007
Loa Loa (eye worm) hypothetical protein 0.0043 0.0024 0.0039
Loa Loa (eye worm) hypothetical protein 0.0084 0.011 0.0546
Echinococcus multilocularis endothelin converting enzyme 1 0.0114 0.0172 1
Schistosoma mansoni Nep2 peptidase (M13 family) 0.0058 0.0054 0.2348
Mycobacterium ulcerans lipase LipD 0.0043 0.0024 0.0007
Loa Loa (eye worm) hypothetical protein 0.0114 0.0172 0.0914
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.0512 0.0495
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0058 0.0054 0.2348
Echinococcus granulosus endothelin converting enzyme 1 0.0114 0.0172 1
Mycobacterium tuberculosis Conserved protein 0.0043 0.0024 0.0007
Mycobacterium tuberculosis Conserved protein 0.0043 0.0024 0.0007
Loa Loa (eye worm) peptidase family M13 containing protein 0.0084 0.011 0.0546
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0114 0.0172 0.0914
Onchocerca volvulus 0.0057 0.0052 1
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0024 0.0007
Brugia malayi Angiotensin-converting enzyme family protein 0.0849 0.1703 1
Mycobacterium tuberculosis Probable UDP-N-acetylglucosamine pyrophosphorylase GlmU 0.4833 1 1
Mycobacterium ulcerans bifunctional N-acetylglucosamine-1-phosphate uridyltransferase/glucosamine-1-phosphate acetyltransferase 0.4833 1 1
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0024 0.0007
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0024 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0024 0.0039
Loa Loa (eye worm) hypothetical protein 0.0114 0.0172 0.0914
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0024 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0024 1
Mycobacterium ulcerans hypothetical protein 0.0886 0.178 0.1765
Loa Loa (eye worm) hypothetical protein 0.0086 0.0114 0.057
Mycobacterium tuberculosis Conserved protein 0.0043 0.0024 0.0007
Loa Loa (eye worm) hypothetical protein 0.0084 0.011 0.0546
Brugia malayi beta-lactamase 0.0043 0.0024 0.0039
Mycobacterium leprae Probable lipase LipE 0.0043 0.0024 0.0007
Mycobacterium tuberculosis Conserved hypothetical protein 0.0886 0.178 0.1765
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0024 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.0114 0.057
Loa Loa (eye worm) hypothetical protein 0.0043 0.0024 0.0039
Toxoplasma gondii eukaryotic initiation factor-2B, gamma subunit, putative 0.0886 0.178 1
Mycobacterium ulcerans zinc metalloprotease 0.0114 0.0172 0.0154
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0024 0.0432
Loa Loa (eye worm) hypothetical protein 0.0043 0.0024 0.0039
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.4833 1 0.5
Echinococcus multilocularis pyruvate kinase 0.004 0.0018 0.1029
Loa Loa (eye worm) peptidase family M13 containing protein 0.0084 0.011 0.0546
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0024 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0024 0.1417
Loa Loa (eye worm) hypothetical protein 0.0084 0.011 0.0546
Leishmania major hypothetical protein, conserved 0.0043 0.0024 1
Loa Loa (eye worm) beta-lactamase 0.0043 0.0024 0.0039
Onchocerca volvulus 0.0043 0.0024 0.1957
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0024 0.0007
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0849 0.1703 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0024 0.0039
Trichomonas vaginalis esterase, putative 0.0043 0.0024 1
Loa Loa (eye worm) hypothetical protein 0.0084 0.011 0.0546
Giardia lamblia Pyruvate kinase 0.004 0.0018 0.5
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0024 0.0007
Brugia malayi beta-lactamase family protein 0.0043 0.0024 0.0039
Mycobacterium ulcerans beta-lactamase 0.0043 0.0024 0.0007
Onchocerca volvulus 0.0043 0.0024 0.1957
Treponema pallidum licC protein (licC) 0.0886 0.178 0.5
Plasmodium falciparum pyruvate kinase 0.004 0.0018 0.5
Loa Loa (eye worm) hypothetical protein 0.0086 0.0114 0.057
Loa Loa (eye worm) hypothetical protein 0.0086 0.0114 0.057
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0024 0.0432
Mycobacterium ulcerans hypothetical protein 0.0886 0.178 0.1765
Toxoplasma gondii ABC1 family protein 0.0043 0.0024 0.0038
Mycobacterium ulcerans molybdopterin-guanine dinucleotide biosynthesis protein A 0.0886 0.178 0.1765
Mycobacterium ulcerans hypothetical protein 0.0043 0.0024 0.0007
Loa Loa (eye worm) hypothetical protein 0.0086 0.0114 0.057
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0024 0.0007
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0024 0.0007
Loa Loa (eye worm) hypothetical protein 0.0043 0.0024 0.0039
Loa Loa (eye worm) hypothetical protein 0.0086 0.0114 0.057
Loa Loa (eye worm) hypothetical protein 0.0114 0.0172 0.0914
Toxoplasma gondii peptidase family M13 protein 0.0114 0.0172 0.0874
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0024 0.0432
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0024 0.0007
Echinococcus multilocularis pyruvate kinase 0.004 0.0018 0.1029
Mycobacterium leprae probable zinc metalloprotease 0.0114 0.0172 0.0154
Onchocerca volvulus 0.0043 0.0024 0.1957
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0024 1
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0114 0.0172 1
Schistosoma mansoni neprilysin-2 (M13 family) 0.0058 0.0054 0.2348
Chlamydia trachomatis pyruvate kinase 0.004 0.0018 0.5
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0024 0.0007
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0024 0.0007
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0024 0.0039
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0058 0.0054 0.2348
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.0114 0.0172 0.0154
Brugia malayi beta-lactamase family protein 0.0043 0.0024 0.0039
Loa Loa (eye worm) hypothetical protein 0.0057 0.0052 0.0202
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0058 0.0054 0.2348
Mycobacterium tuberculosis Conserved hypothetical protein 0.0886 0.178 0.1765
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0024 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.4125 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 1.9953 um PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 5.0119 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) 5.2213 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) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ] ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Saccharomyces cerevisiae 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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