Detailed information for compound 625637

Basic information

Technical information
  • TDR Targets ID: 625637
  • Name: N-[4-[[2-(pyridin-3-ylmethylsulfanyl)-4,5-dih ydroimidazol-1-yl]sulfonyl]phenyl]acetamide
  • MW: 390.48 | Formula: C17H18N4O3S2
  • H donors: 1 H acceptors: 4 LogP: 1.08 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCN=C1SCc1cccnc1
  • InChi: 1S/C17H18N4O3S2/c1-13(22)20-15-4-6-16(7-5-15)26(23,24)21-10-9-19-17(21)25-12-14-3-2-8-18-11-14/h2-8,11H,9-10,12H2,1H3,(H,20,22)
  • InChiKey: IMSKTXJODGWPOY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[4-[[2-(3-pyridylmethylsulfanyl)-4,5-dihydroimidazol-1-yl]sulfonyl]phenyl]acetamide
  • N-[4-[[2-(3-pyridylmethylthio)-4,5-dihydroimidazol-1-yl]sulfonyl]phenyl]acetamide
  • N-[4-[[2-(pyridin-3-ylmethylsulfanyl)-4,5-dihydroimidazol-1-yl]sulfonyl]phenyl]ethanamide
  • SMR000324716
  • MLS000680088

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens pyruvate kinase, muscle Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens MDM2 proto-oncogene, E3 ubiquitin protein ligase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus pyruvate kinase 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
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis pyruvate kinase 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
Trypanosoma brucei gambiense pyruvate kinase 1, 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
Chlamydia trachomatis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania major 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
Trichomonas vaginalis pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium falciparum 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
Loa Loa (eye worm) 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
Mycobacterium tuberculosis Probable pyruvate kinase PykA 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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania major 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
Brugia malayi Pyruvate kinase, M2 isozyme Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania infantum 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
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
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
Schistosoma mansoni pyruvate kinase 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 guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum Pyruvate kinase isozyme R, 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
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium leprae Probable pyruvate kinase PykA 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
Candida albicans 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
Babesia bovis pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma brucei gambiense pyruvate kinase 1, 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 mexicana pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Plasmodium berghei pyruvate kinase, 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
Cryptosporidium parvum pyruvate kinase 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
Plasmodium knowlesi pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Plasmodium yoelii pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma brucei pyruvate kinase 1 Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Entamoeba histolytica 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
Brugia malayi Pyruvate kinase, muscle isozyme Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania infantum 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
Theileria parva 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
Cryptosporidium hominis 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
Loa Loa (eye worm) 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
Giardia lamblia Pyruvate kinase 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
Toxoplasma gondii pyruvate kinase PyK1 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
Echinococcus granulosus pyruvate kinase pyruvate kinase, muscle 605 aa 521 aa 34.9 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 1 1
Trypanosoma cruzi pyruvate kinase 2, putative 0.004 0.6526 0.5
Plasmodium falciparum pyruvate kinase 2 0.0021 0.1972 0.2833
Entamoeba histolytica hypothetical protein 0.0043 0.7261 1
Echinococcus multilocularis pyruvate kinase 0.004 0.6526 0.6466
Echinococcus multilocularis pyruvate kinase 0.0021 0.1972 0.1832
Onchocerca volvulus Pyruvate kinase homolog 0.004 0.6526 1
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.004 0.6526 0.5
Loa Loa (eye worm) pyruvate kinase 0.004 0.6526 0.6466
Schistosoma mansoni pyruvate kinase 0.004 0.6526 0.6466
Entamoeba histolytica hypothetical protein 0.0043 0.7261 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.3695 0.3585
Leishmania major pyruvate kinase 0.004 0.6526 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.7261 0.7213
Echinococcus granulosus pyruvate kinase 0.004 0.6526 0.6466
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 1 1
Giardia lamblia Pyruvate kinase 0.004 0.6526 1
Trichomonas vaginalis pyruvate kinase, putative 0.004 0.6526 1
Brugia malayi hypothetical protein 0.0043 0.7261 0.7261
Onchocerca volvulus Pyruvate kinase homolog 0.004 0.6526 1
Echinococcus multilocularis pyruvate kinase 0.0032 0.4555 0.446
Brugia malayi SWIB/MDM2 domain containing protein 0.0013 0.0171 0.0171
Brugia malayi brahma associated protein 60 kDa 0.0013 0.0171 0.0171
Echinococcus granulosus pyruvate kinase 0.0021 0.1972 0.1832
Trypanosoma brucei pyruvate kinase 1, putative 0.004 0.6526 0.5
Brugia malayi Pyruvate kinase, M2 isozyme 0.004 0.6526 0.6526
Mycobacterium ulcerans pyruvate kinase 0.004 0.6526 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.7261 1
Leishmania major pyruvate kinase 0.004 0.6526 0.5
Loa Loa (eye worm) pyruvate kinase-PB 0.0028 0.3695 0.3585
Entamoeba histolytica hypothetical protein 0.0043 0.7261 1
Plasmodium vivax pyruvate kinase 2, putative 0.0021 0.1972 0.2833
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 1 1
Brugia malayi brahma associated protein 60 kDa 0.0013 0.0171 0.0171
Echinococcus multilocularis pyruvate kinase 0.0021 0.1972 0.1832
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 1 1
Schistosoma mansoni pyruvate kinase 0.0021 0.1972 0.1832
Schistosoma mansoni pyruvate kinase 0.004 0.6526 0.6466
Mycobacterium leprae Probable pyruvate kinase PykA 0.004 0.6526 0.5
Onchocerca volvulus Pyruvate kinase homolog 0.004 0.6526 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 1 1
Brugia malayi Pyruvate kinase, muscle isozyme 0.004 0.6526 0.6526
Plasmodium vivax pyruvate kinase, putative 0.004 0.6526 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.7261 0.7213
Echinococcus granulosus pyruvate kinase 0.0021 0.1972 0.1832
Echinococcus granulosus pyruvate kinase 0.004 0.6526 0.6466
Trypanosoma brucei pyruvate kinase 1 0.004 0.6526 0.5
Toxoplasma gondii pyruvate kinase PyK1 0.004 0.6526 1
Echinococcus multilocularis pyruvate kinase 0.004 0.6526 0.6466
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.7261 0.7213
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 1 1
Echinococcus multilocularis pyruvate kinase 0.0021 0.1972 0.1832
Trypanosoma cruzi pyruvate kinase 2, putative 0.004 0.6526 0.5
Loa Loa (eye worm) pyruvate kinase 0.004 0.6526 0.6466
Plasmodium falciparum pyruvate kinase 0.004 0.6526 1
Echinococcus granulosus pyruvate kinase 0.0021 0.1972 0.1832
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 1 1
Trichomonas vaginalis pyruvate kinase, putative 0.004 0.6526 1
Loa Loa (eye worm) hypothetical protein 0.004 0.6526 0.6466
Loa Loa (eye worm) pyruvate kinase 0.004 0.6526 0.6466
Toxoplasma gondii pyruvate kinase PyKII 0.0021 0.1972 0.2833
Schistosoma mansoni hypothetical protein 0.0043 0.7261 0.7213
Chlamydia trachomatis pyruvate kinase 0.004 0.6526 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 9.39 um PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [Related pubchem assays: 1444 (E3 Ligase_dose response), 1442 (E3 Ligase_dose response), 1230 (E3 Ligase HTS_1536)] ChEMBL. No reference
Potency (functional) 6.5733 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) 7.9433 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 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) 18.3564 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) 20.5878 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) = 22.3872 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) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the Phosphatase Activity of Eya2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488939] 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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