Detailed information for compound 1357024

Basic information

Technical information
  • TDR Targets ID: 1357024
  • Name: 2-[(3-methylphenyl)methylsulfanyl]-5-pyrrolid in-1-ylsulfonylpyridine
  • MW: 348.483 | Formula: C17H20N2O2S2
  • H donors: 0 H acceptors: 3 LogP: 3.19 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cccc(c1)CSc1ccc(cn1)S(=O)(=O)N1CCCC1
  • InChi: 1S/C17H20N2O2S2/c1-14-5-4-6-15(11-14)13-22-17-8-7-16(12-18-17)23(20,21)19-9-2-3-10-19/h4-8,11-12H,2-3,9-10,13H2,1H3
  • InChiKey: QGYPSDLQAUXLIC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[(3-methylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonyl-pyridine
  • 2-[(3-methylphenyl)methylthio]-5-1-pyrrolidinylsulfonylpyridine
  • 2-[(3-methylbenzyl)thio]-5-pyrrolidin-1-ylsulfonyl-pyridine
  • ZINC08185501
  • T5584599

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
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 latrophilin 2 splice variant baaae 0.0041 0.0745 0.0728
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0026 0.025 0.0477
Schistosoma mansoni ATP:guanidino kinase (Smc74) 0.0026 0.025 0.0259
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.007 0.0072
Schistosoma mansoni hypothetical protein 0.0019 0.0019 0.0019
Schistosoma mansoni fad oxidoreductase 0.0026 0.025 0.0259
Plasmodium falciparum FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0026 0.025 0.5
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0178 0.5244 1
Giardia lamblia Glycerol-3-phosphate dehydrogenase 0.0026 0.025 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1208 0.2744
Chlamydia trachomatis D-amino acid dehydrogenase 0.0026 0.025 0.5
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0172 0.5038 0.5205
Loa Loa (eye worm) glycerol-3-phosphate dehydrogenase 0.0026 0.025 0.024
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.0819 0.1846
Loa Loa (eye worm) hypothetical protein 0.0049 0.101 0.1026
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.1208 0.1231
Echinococcus multilocularis zinc finger protein 0.0024 0.017 0.0348
Loa Loa (eye worm) hypothetical protein 0.0202 0.6022 0.6214
Trypanosoma brucei L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0026 0.025 0.0477
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 20 0.0026 0.025 0.0477
Onchocerca volvulus 0.0286 0.8795 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.025 0.024
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0057 0.1255 0.1296
Echinococcus granulosus zinc finger protein 0.0024 0.017 0.0348
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0026 0.025 0.0477
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0212 0.02
Echinococcus granulosus histone lysine methyltransferase setb 0.0057 0.1255 0.285
Entamoeba histolytica MIR domain protein 0.0033 0.048 1
Onchocerca volvulus 0.0033 0.048 0.0269
Schistosoma mansoni NAD dehydrogenase 0.0026 0.025 0.0259
Schistosoma mansoni d-amino acid oxidase 0.0313 0.968 1
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0026 0.025 0.0477
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.4132 0.4257
Schistosoma mansoni hypothetical protein 0.0019 0.0019 0.0019
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1208 0.2744
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1372 0.1355
Loa Loa (eye worm) hypothetical protein 0.0052 0.1086 0.1104
Schistosoma mansoni ryanodine receptor related 0.0211 0.6331 0.654
Echinococcus granulosus methyl CpG binding domain protein 2 0.0021 0.007 0.0117
Echinococcus multilocularis stromal cell derived factor 2 0.0033 0.048 0.1063
Schistosoma mansoni stromal cell-derived factor 2 precursor-like protein 0.0033 0.048 0.0496
Brugia malayi PHD-finger family protein 0.003 0.0382 0.0363
Loa Loa (eye worm) hypothetical protein 0.0085 0.22 0.2258
Plasmodium vivax SET domain protein, putative 0.0036 0.0578 1
Schistosoma mansoni hypothetical protein 0.0019 0.0019 0.0019
Leishmania major glycerol-3-phosphate dehydrogenase-like protein 0.0026 0.025 0.0742
Leishmania major hypothetical protein, conserved 0.0026 0.025 0.0742
Brugia malayi cDNA sequence BC016226 0.0026 0.025 0.0232
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0578 0.0597
Onchocerca volvulus 0.0036 0.0578 0.0383
Brugia malayi Bromodomain containing protein 0.0046 0.0913 0.0896
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1208 0.1248
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.1762 0.4022
Brugia malayi Ryanodine Receptor TM 4-6 family protein 0.0211 0.6331 0.6324
Echinococcus multilocularis glycerol 3 phosphate dehydrogenase 0.0026 0.025 0.0534
Loa Loa (eye worm) hypothetical protein 0.0026 0.025 0.024
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0026 0.025 0.0477
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.0094 0.0078
Loa Loa (eye worm) hypothetical protein 0.006 0.1372 0.14
Mycobacterium ulcerans D-amino acid oxidase Aao 0.0313 0.968 1
Loa Loa (eye worm) hypothetical protein 0.0206 0.615 0.6346
Loa Loa (eye worm) hypothetical protein 0.0041 0.0745 0.0752
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1208 0.2744
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1372 0.1355
Schistosoma mansoni zinc finger protein 0.0024 0.017 0.0175
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0288 0.062
Mycobacterium tuberculosis Probable D-amino acid oxidase Aao 0.0287 0.8823 1
Trypanosoma brucei FAD dependent oxidoreductase, putative 0.0026 0.025 0.0477
Leishmania major hypothetical protein, conserved 0.0026 0.025 0.0742
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.1762 0.4022
Brugia malayi Bromodomain containing protein 0.0091 0.237 0.2355
Loa Loa (eye worm) ryanodine receptor 0.0057 0.1266 0.1291
Trypanosoma cruzi FAD dependent oxidoreductase, putative 0.0026 0.025 0.0477
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0263 0.8023 0.8288
Loa Loa (eye worm) hypothetical protein 0.0057 0.1255 0.1279
Leishmania major hypothetical protein, conserved 0.0121 0.3371 1
Echinococcus granulosus FAD dependent oxidoreductase domain containing protein 0.0026 0.025 0.0534
Schistosoma mansoni glycerol-3-phosphate dehydrogenase 0.0026 0.025 0.0259
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.4132 0.4257
Brugia malayi RE18450p 0.0026 0.025 0.0232
Brugia malayi Pre-SET motif family protein 0.0036 0.0578 0.056
Loa Loa (eye worm) hypothetical protein 0.0026 0.025 0.024
Echinococcus granulosus ryanodine receptor 44f 0.0151 0.4354 1
Schistosoma mansoni hypothetical protein 0.0041 0.0745 0.077
Schistosoma mansoni hypothetical protein 0.0025 0.0212 0.0219
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.0819 0.1846
Brugia malayi MH2 domain containing protein 0.0144 0.4132 0.412
Echinococcus granulosus glycerol 3 phosphate dehydrogenase 0.0026 0.025 0.0534
Brugia malayi dimethylglycine dehydrogenase, mitochondrial precursor, putative 0.0026 0.025 0.0232
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1372 0.14
Mycobacterium leprae PROBABLE D-AMINO ACID OXIDASE AAO 0.0313 0.968 1
Trichomonas vaginalis set domain proteins, putative 0.0286 0.8795 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1208 0.1248
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.007 0.0072
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.7654 0.7903
Loa Loa (eye worm) MIR domain-containing protein 0.0033 0.048 0.0477
Schistosoma mansoni hypothetical protein 0.0019 0.0019 0.0019
Loa Loa (eye worm) hypothetical protein 0.0313 0.968 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.1208 0.1192
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), mitochondrial 0.0026 0.025 0.0477
Loa Loa (eye worm) hypothetical protein 0.0151 0.4354 0.4488
Schistosoma mansoni fad oxidoreductase 0.0026 0.025 0.0259
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0057 0.1255 0.285
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0057 0.1255 0.1296
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0021 0.007 0.0117
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0578 0.1289
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0288 0.0297
Brugia malayi Pre-SET motif family protein 0.0251 0.7654 0.7649
Loa Loa (eye worm) hypothetical protein 0.0172 0.5038 0.5195
Loa Loa (eye worm) hypothetical protein 0.0046 0.0916 0.0928
Trypanosoma brucei electron transfer flavoprotein-ubiquinone oxidoreductase, putative 0.0026 0.025 0.0477
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase, putative 0.0026 0.025 0.0477
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1208 0.1248
Schistosoma mansoni bromodomain containing protein 0.0076 0.1905 0.1967
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1208 0.2744
Echinococcus multilocularis FAD dependent oxidoreductase domain containing protein 0.0026 0.025 0.0534
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0578 1
Echinococcus multilocularis ryanodine receptor 44f 0.0151 0.4354 1
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0026 0.025 0.0477
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0578 0.0597
Brugia malayi MIR domain containing protein 0.0033 0.048 0.0462
Echinococcus granulosus ryanodine receptor 44f 0.0117 0.3243 0.7436
Echinococcus multilocularis ryanodine receptor 44f 0.0117 0.3243 0.7436
Schistosoma mansoni ryanodine receptor 1 skeletal muscle 0.0057 0.1266 0.1308
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0534 0.1188
Echinococcus granulosus stromal cell derived factor 2 0.0033 0.048 0.1063
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0178 0.5244 1
Brugia malayi pyruvate dehydrogenase phosphatase regulatory subunit precursor 0.0026 0.025 0.0232
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0288 0.062

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7079 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 5.0119 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.5733 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) 14.1254 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 17.7828 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) 18.526 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) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) = 112.2018 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

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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