Detailed information for compound 1555168

Basic information

Technical information
  • TDR Targets ID: 1555168
  • Name: 3-[(2-methylphenyl)methylsulfonyl]-N-(pyridin -2-ylmethyl)propanamide
  • MW: 332.417 | Formula: C17H20N2O3S
  • H donors: 1 H acceptors: 4 LogP: 1.17 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CCS(=O)(=O)Cc1ccccc1C)NCc1ccccn1
  • InChi: 1S/C17H20N2O3S/c1-14-6-2-3-7-15(14)13-23(21,22)11-9-17(20)19-12-16-8-4-5-10-18-16/h2-8,10H,9,11-13H2,1H3,(H,19,20)
  • InChiKey: HHHLBMKWWUCMPQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[(2-methylphenyl)methylsulfonyl]-N-(2-pyridylmethyl)propanamide
  • 3-(2-methylbenzyl)sulfonyl-N-(2-pyridylmethyl)propionamide
  • 3-[(2-methylbenzyl)sulfonyl]-N-(pyridin-2-ylmethyl)propanamide
  • MLS000046515
  • SMR000032526
  • EU-0064793

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis conserved hypothetical protein 0.0014 0.0461 0.4983
Trichomonas vaginalis conserved hypothetical protein 0.0014 0.0461 0.4983
Trichomonas vaginalis conserved hypothetical protein 0.0014 0.0461 0.4983
Echinococcus granulosus cpg binding protein 0.0066 0.3988 0.4149
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.1566 1
Brugia malayi hypothetical protein 0.002 0.0833 0.1598
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0143 0.922 0.9197
Schistosoma mansoni ap endonuclease 0.0021 0.091 0.091
Echinococcus multilocularis cpg binding protein 0.0066 0.3988 0.3816
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0011 0.0279 0.0279
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.1566 0.0988
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0011 0.0279 0.0279
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0014 0.0461 0.4983
Schistosoma mansoni retinoic acid receptor RXR 0.0011 0.0279 0.0279
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0014 0.0426 0.0151
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0014 0.0461 0.4983
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0.091 0.182
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.1566 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0014 0.0461 0.4983
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.091 1
Schistosoma mansoni thyroid hormone receptor 0.0155 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0011 0.0279 0.0279
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0019 0.0813 0.0597
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.2931 0.2931
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0016 0.0554 0.0554
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0021 0.091 0.0706
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0.091 0.5
Brugia malayi exodeoxyribonuclease III family protein 0.0021 0.091 0.182
Trichomonas vaginalis conserved hypothetical protein 0.0014 0.0461 0.4983
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.091 0.5812
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0014 0.0461 0.4983
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0011 0.0279 0.0279
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0021 0.091 1
Brugia malayi hypothetical protein 0.003 0.1566 0.3711
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.2931 0.765
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0014 0.0461 0.4983
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.2931 0.2931
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0011 0.0279 0.0279
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.1566 1
Trichomonas vaginalis conserved hypothetical protein 0.0014 0.0461 0.4983
Trichomonas vaginalis helicase, putative 0.0014 0.0461 0.4983
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0108 0.0108
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0021 0.091 0.0649
Onchocerca volvulus 0.0063 0.3746 1
Echinococcus granulosus mixed lineage leukemia protein mll 0.0016 0.0554 0.0307
Schistosoma mansoni thyroid hormone receptor 0.0155 1 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0063 0.3746 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0021 0.091 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0133 0.8508 0.8508
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0011 0.0279 0.0279
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0014 0.0461 0.4983
Schistosoma mansoni RAR-like nuclear receptor 0.0011 0.0279 0.0279
Brugia malayi F/Y-rich N-terminus family protein 0.0019 0.0796 0.1491
Loa Loa (eye worm) histone methyltransferase 0.0019 0.0813 0.1539
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.2931 0.765
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0016 0.0554 0.0307
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.1566 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0118 0.7546 1
Trichomonas vaginalis conserved hypothetical protein 0.0014 0.0461 0.4983
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.2931 0.2966
Schistosoma mansoni cpg binding protein 0.0066 0.3988 0.3988
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.1566 1
Schistosoma mansoni hypothetical protein 0.0014 0.0426 0.0426
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.091 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0016 0.0554 0.0283
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0014 0.0426 0.0164
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0014 0.0461 0.4983
Schistosoma mansoni cpg binding protein 0.0066 0.3988 0.3988
Schistosoma mansoni hypothetical protein 0.0143 0.922 0.922
Trichomonas vaginalis conserved hypothetical protein 0.0014 0.0461 0.4983
Trichomonas vaginalis conserved hypothetical protein 0.0014 0.0461 0.4983
Schistosoma mansoni nuclear hormone receptor 0.0011 0.0279 0.0279
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.2931 0.2931
Schistosoma mansoni ap endonuclease 0.0021 0.091 0.091
Brugia malayi CXXC zinc finger family protein 0.0063 0.3746 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.2931 0.2728
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0016 0.0554 0.0283
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0019 0.0813 0.0549
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0011 0.0279 0.0279
Schistosoma mansoni coup transcription factor 0.0011 0.0279 0.0279
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0014 0.0461 0.4983
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0.091 0.5
Loa Loa (eye worm) hypothetical protein 0.003 0.1566 0.3711
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.1566 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0021 0.091 0.5
Schistosoma mansoni cpg binding protein 0.0063 0.3746 0.3746
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.2931 0.2966
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0143 0.922 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0.091 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0014 0.0461 0.4983
Leishmania major hypothetical protein, conserved 0.003 0.1566 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.2931 0.2728

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1337 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.5113 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) 89.1251 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

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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