Detailed information for compound 1357206

Basic information

Technical information
  • TDR Targets ID: 1357206
  • Name: N-[3-[1-(benzoyl)-5-thiophen-2-yl-4,5-dihydro pyrazol-3-yl]phenyl]methanesulfonamide
  • MW: 425.524 | Formula: C21H19N3O3S2
  • H donors: 1 H acceptors: 3 LogP: 3.04 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1N=C(CC1c1cccs1)c1cccc(c1)NS(=O)(=O)C)c1ccccc1
  • InChi: 1S/C21H19N3O3S2/c1-29(26,27)23-17-10-5-9-16(13-17)18-14-19(20-11-6-12-28-20)24(22-18)21(25)15-7-3-2-4-8-15/h2-13,19,23H,14H2,1H3
  • InChiKey: ZPSFVDJINHRFPU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[3-[1-(benzoyl)-5-(2-thienyl)-4,5-dihydropyrazol-3-yl]phenyl]methanesulfonamide
  • N-[3-[1-(oxo-phenylmethyl)-5-(2-thienyl)-4,5-dihydropyrazol-3-yl]phenyl]methanesulfonamide
  • N-[3-(1-phenylcarbonyl-5-thiophen-2-yl-4,5-dihydropyrazol-3-yl)phenyl]methanesulfonamide
  • T5440407

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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 ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens v-ets avian erythroblastosis virus E26 oncogene homolog Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A 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
Cryptosporidium parvum conserved hypothetical 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
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative 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
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 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
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), 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
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K09435 transcriptional regulator ERG, putative Get druggable targets OG5_131947 All targets in OG5_131947
Brugia malayi Fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Loa Loa (eye worm) fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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
Neospora caninum hypothetical protein 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
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni ets-related Get druggable targets OG5_131947 All targets in OG5_131947
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic 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 atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative 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
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
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
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, 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
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 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
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), 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 granulosus DNA apurinic or apyrimidinic site lyase 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
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi transcription factor E74 isoform 0.0013 0.0055 0.0015
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.011 0.0748 0.1083
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0212 0.0172
Brugia malayi DNA-binding protein D-ETS-3 0.0013 0.0055 0.0015
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.6955 0.6947
Schistosoma mansoni hypothetical protein 0.0019 0.01 0.01
Schistosoma mansoni hypothetical protein 0.0494 0.3491 0.3491
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0231 0.1611 0.1611
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.01 0.0075
Schistosoma mansoni polyomavirus enhancer activator 3 pea3 0.0013 0.0055 0.0055
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0127 0.5
Echinococcus granulosus ETS transcription factor Elf 1 0.0013 0.0055 0.0029
Schistosoma mansoni ap endonuclease 0.0023 0.0127 0.0127
Echinococcus multilocularis ewsr:fli fusion protein type 0.0013 0.0055 0.0029
Loa Loa (eye worm) thymidylate synthase 0.0231 0.1611 0.1576
Chlamydia trachomatis dihydrofolate reductase 0.1406 1 0.5
Echinococcus multilocularis GPCR, family 2 0.0019 0.01 0.0075
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.0434 0.0535
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0127 0.0086
Loa Loa (eye worm) DNA-binding protein D-ETS-3 0.0013 0.0055 0.0014
Echinococcus granulosus ETS transcription factor Elf 2 0.0013 0.0055 0.0029
Loa Loa (eye worm) D-ets-2 protein 0.0013 0.0055 0.0014
Echinococcus multilocularis ets variant gene 4 0.0013 0.0055 0.0029
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0394 0.0356
Echinococcus multilocularis GA binding protein alpha chain 0.0087 0.0589 0.0564
Echinococcus multilocularis ETS domain containing protein Elk 1 0.0013 0.0055 0.0029
Echinococcus multilocularis ETS transcription factor Elf 2 0.0013 0.0055 0.0029
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0041 0.0015
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.1406 1 1
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0127 0.1459
Schistosoma mansoni gabp alpha 0.0087 0.0589 0.0589
Mycobacterium tuberculosis Hypothetical protein 0.011 0.0748 0.0629
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.01 0.0075
Mycobacterium ulcerans thymidylate synthase 0.0231 0.1611 0.1503
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.1406 1 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0826 0.5862 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.0055 0.0014
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0041 0.0015
Echinococcus granulosus GA binding protein alpha chain 0.0087 0.0589 0.0564
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.1406 1 1
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0127 0.1459
Echinococcus multilocularis thymidylate synthase 0.0231 0.1611 0.1589
Echinococcus granulosus cpg binding protein 0.0037 0.0226 0.0201
Schistosoma mansoni hypothetical protein 0.0041 0.0258 0.0258
Echinococcus granulosus protein C ets 2 0.0013 0.0055 0.0029
Echinococcus granulosus dnaJ subfamily B 0.0494 0.3491 0.3474
Loa Loa (eye worm) hypothetical protein 0.006 0.0394 0.0355
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0127 0.0101
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.01 0.0061
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.01 0.0075
Schistosoma mansoni hypothetical protein 0.0013 0.0055 0.0055
Schistosoma mansoni cpg binding protein 0.0035 0.0212 0.0212
Schistosoma mansoni elf1 0.0013 0.0055 0.0055
Schistosoma mansoni cpg binding protein 0.0037 0.0226 0.0226
Schistosoma mansoni hypothetical protein 0.0019 0.01 0.01
Brugia malayi Latrophilin receptor protein 2 0.0019 0.01 0.0061
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0826 0.5862 1
Brugia malayi CXXC zinc finger family protein 0.0035 0.0212 0.0173
Schistosoma mansoni ets-related 0.0013 0.0055 0.0055
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0087 0.0589 0.055
Loa Loa (eye worm) hypothetical protein 0.0019 0.01 0.006
Schistosoma mansoni hypothetical protein 0.0019 0.01 0.01
Schistosoma mansoni ets-related 0.0265 0.186 0.186
Brugia malayi Dihydrofolate reductase 0.1406 1 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0127 0.5
Echinococcus multilocularis cpg binding protein 0.0037 0.0226 0.0201
Echinococcus granulosus dihydrofolate reductase 0.1406 1 1
Echinococcus granulosus ewsr:fli fusion protein type 0.0013 0.0055 0.0029
Brugia malayi hypothetical protein 0.011 0.0748 0.071
Schistosoma mansoni hypothetical protein 0.0013 0.0055 0.0055
Brugia malayi Ets-domain containing protein 0.0087 0.0589 0.0551
Echinococcus granulosus ETS transcription factor Elf 2 0.0013 0.0055 0.0029
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.0127 0.5
Schistosoma mansoni cpg binding protein 0.0037 0.0226 0.0226
Schistosoma mansoni hypothetical protein 0.0019 0.01 0.01
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.049 0.049
Onchocerca volvulus 0.0231 0.1611 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0826 0.5862 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.0055 0.0014
Echinococcus granulosus ETS transcription factor Elf 5 0.0013 0.0055 0.0029
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.01 0.0075
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0394 0.0355
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0026 0.0026
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0394 0.0356
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0826 0.5862 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0258 0.0218
Echinococcus multilocularis dihydrofolate reductase 0.1406 1 1
Loa Loa (eye worm) hypothetical protein 0.0075 0.0498 0.0459
Echinococcus multilocularis ETS transcription factor Elf 1 0.0013 0.0055 0.0029
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0258 0.0219
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0127 0.5
Brugia malayi thymidylate synthase 0.0231 0.1611 0.1577
Loa Loa (eye worm) dihydrofolate reductase 0.1406 1 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0231 0.1611 0.1503
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0826 0.5862 1
Echinococcus multilocularis dnaJ subfamily B 0.0494 0.3491 0.3474
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0013 0.0055 0.0014
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0826 0.5862 1
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0127 0.0087
Schistosoma mansoni dihydrofolate reductase 0.1406 1 1
Brugia malayi Ets-domain containing protein 0.0087 0.0589 0.0551
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.01 0.006
Echinococcus multilocularis ETS transcription factor Elf 5 0.0013 0.0055 0.0029
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0127 0.0101
Schistosoma mansoni ets 0.0013 0.0055 0.0055
Loa Loa (eye worm) ets-domain-containing protein 0.0013 0.0055 0.0014
Brugia malayi Fli-1 protein 0.0265 0.186 0.1827
Echinococcus granulosus GPCR family 2 0.0019 0.01 0.0075
Echinococcus granulosus ETS domain containing protein Elk 1 0.0013 0.0055 0.0029
Trichomonas vaginalis conserved hypothetical protein 0.011 0.0748 1
Brugia malayi Ets-domain containing protein 0.0013 0.0055 0.0015
Echinococcus granulosus thymidylate synthase 0.0231 0.1611 0.1589
Echinococcus multilocularis ETS transcription factor Elf 2 0.0013 0.0055 0.0029
Schistosoma mansoni ap endonuclease 0.0023 0.0127 0.0127
Echinococcus multilocularis protein C ets 2 0.0013 0.0055 0.0029
Loa Loa (eye worm) fli-1 protein 0.0265 0.186 0.1826

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.5849 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.3587 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 10 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) 13.1154 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) 18.3489 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 25.929 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) 35.4813 uM PubChem BioAssay. qHTS for Antagonists 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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