Detailed information for compound 1436864

Basic information

Technical information
  • TDR Targets ID: 1436864
  • Name: 1-(4-methoxyphenyl)sulfonyl-4-(5-naphthalen-1 -yl-2H-pyrazol-3-yl)piperidine
  • MW: 447.549 | Formula: C25H25N3O3S
  • H donors: 1 H acceptors: 3 LogP: 4.52 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)S(=O)(=O)N1CCC(CC1)c1n[nH]c(c1)c1cccc2c1cccc2
  • InChi: 1S/C25H25N3O3S/c1-31-20-9-11-21(12-10-20)32(29,30)28-15-13-19(14-16-28)24-17-25(27-26-24)23-8-4-6-18-5-2-3-7-22(18)23/h2-12,17,19H,13-16H2,1H3,(H,26,27)
  • InChiKey: YRAFXAMCQLQPET-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(4-methoxyphenyl)sulfonyl-4-[5-(1-naphthyl)-2H-pyrazol-3-yl]piperidine
  • MLS000549331
  • SMR000168914
  • methyl 4-({4-[5-(1-naphthyl)-1H-pyrazol-3-yl]piperidino}sulfonyl)phenyl ether
  • ZINC01395406
  • 6X-0267

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens galactosidase, alpha Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis Glycoside hydrolase, family 27 Get druggable targets OG5_127620 All targets in OG5_127620
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum Alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis Alpha N acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma japonicum ko:K01204 alpha-N-acetylgalactosaminidase [EC3.2.1.49], putative Get druggable targets OG5_127620 All targets in OG5_127620
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum Alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus Alpha N acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Toxoplasma gondii melibiase subfamily protein Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Neospora caninum hypothetical protein Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma japonicum Alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi Melibiase family protein Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma japonicum Alpha-N-acetylgalactosaminidase precursor, putative Get druggable targets OG5_127620 All targets in OG5_127620
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum expressed protein Get druggable targets OG5_127620 All targets in OG5_127620
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127620 All targets in OG5_127620
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Melibiase family protein 0.0082 0.507 0.507
Loa Loa (eye worm) hypothetical protein 0.0041 0.1767 0.1767
Entamoeba histolytica hypothetical protein 0.0043 0.195 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.0293 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.195 0.2332
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.195 0.2332
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.0293 0.5
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0293 0.0293
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0293 0.5
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0124 0.8363 1
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0082 0.507 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.8363 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.0293 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.195 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0082 0.507 0.6062
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.0293 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.3289 0.3289
Entamoeba histolytica hypothetical protein 0.0043 0.195 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 1 1
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0124 0.8363 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0293 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.195 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.3289 0.3289
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.3289 0.3289
Toxoplasma gondii melibiase subfamily protein 0.0124 0.8363 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.8363 1
Schistosoma mansoni ap endonuclease 0.0023 0.0293 0.035
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0293 0.5
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0124 0.8363 1
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.195 0.2332
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0293 0.035
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0293 0.0293
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1767 0.1767
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0082 0.507 0.6062
Schistosoma mansoni hypothetical protein 0.0043 0.195 0.2332
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0293 0.5
Brugia malayi hypothetical protein 0.0043 0.195 0.195
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.8363 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.507 0.507
Loa Loa (eye worm) hypothetical protein 0.006 0.3289 0.3289
Schistosoma mansoni ap endonuclease 0.0023 0.0293 0.035
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.0293 0.5
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.0293 0.5
Schistosoma mansoni hypothetical protein 0.0041 0.1767 0.2112
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.8363 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0293 0.035
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0293 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) 69.527 uM PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.3162 uM PubChem BioAssay. qHTS Assay for Inhibitors of Human alpha-Galactosidase at pH 4.5. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.5623 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 0.8275 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) 0.8913 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (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) 16.3601 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 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) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) = 39.8107 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
Potency (functional) = 39.8107 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
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) = 79.4328 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 95.2834 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (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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