Detailed information for compound 1540835

Basic information

Technical information
  • TDR Targets ID: 1540835
  • Name: N-(3,4-dimethoxyphenyl)-1-[3-(5-methyl-1,2,4- oxadiazol-3-yl)phenyl]sulfonylpiperidine-4-ca rboxamide
  • MW: 486.541 | Formula: C23H26N4O6S
  • H donors: 1 H acceptors: 5 LogP: 2.62 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OC)NC(=O)C1CCN(CC1)S(=O)(=O)c1cccc(c1)c1noc(n1)C
  • InChi: 1S/C23H26N4O6S/c1-15-24-22(26-33-15)17-5-4-6-19(13-17)34(29,30)27-11-9-16(10-12-27)23(28)25-18-7-8-20(31-2)21(14-18)32-3/h4-8,13-14,16H,9-12H2,1-3H3,(H,25,28)
  • InChiKey: AMNUTSXHNWRGJV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(3,4-dimethoxyphenyl)-1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl-piperidine-4-carboxamide
  • N-(3,4-dimethoxyphenyl)-1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl-4-piperidinecarboxamide
  • N-(3,4-dimethoxyphenyl)-1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl-isonipecotamide
  • G948-0006
  • NCGC00138187-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
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
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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
Schistosoma mansoni tyrosine kinase 0.0108 0.2811 0.2804
Schistosoma mansoni cyclin B 0.002 0.0014 0.0005
Echinococcus granulosus G2:mitotic specific cyclin B3 0.002 0.0014 0.0014
Brugia malayi Ryanodine Receptor TM 4-6 family protein 0.0171 0.4791 0.4784
Loa Loa (eye worm) AUR protein kinase 0.0127 0.3414 0.3405
Entamoeba histolytica protein kinase , putative 0.0127 0.3414 1
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0127 0.3414 0.3405
Schistosoma mansoni tyrosine kinase 0.0336 1 1
Schistosoma mansoni protein kinase 0.0127 0.3414 0.3408
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0181 0.5112 0.5112
Loa Loa (eye worm) TK/EGFR protein kinase 0.0336 1 1
Echinococcus multilocularis aurora kinase A 0.0127 0.3414 0.3405
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0127 0.3414 1
Schistosoma mansoni tyrosine kinase 0.0178 0.5002 0.4997
Loa Loa (eye worm) ryanodine receptor 0.0064 0.1405 0.1393
Trichomonas vaginalis AGC family protein kinase 0.0127 0.3414 1
Echinococcus granulosus epidermal growth factor receptor 0.0181 0.5112 0.5112
Echinococcus granulosus cyclin B3 1 0.002 0.0014 0.0014
Trypanosoma brucei aurora B kinase 0.0127 0.3414 1
Schistosoma mansoni cyclins 0.002 0.0014 0.0005
Onchocerca volvulus 0.002 0.0014 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0127 0.3414 0.3408
Loa Loa (eye worm) hypothetical protein 0.0031 0.0372 0.0358
Echinococcus granulosus cyclins 0.002 0.0014 0.0014
Echinococcus granulosus insulin receptor 0.0108 0.2811 0.2811
Toxoplasma gondii aurora kinase 0.0127 0.3414 0.5
Loa Loa (eye worm) hypothetical protein 0.0108 0.28 0.279
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0021 0.0044 0.0034
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0127 0.3414 0.5
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0062 0.1335 0.3883
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0127 0.3414 1
Echinococcus multilocularis 0.0103 0.2655 0.2645
Brugia malayi serine/threonine protein kinase 6 0.0127 0.3414 0.3405
Brugia malayi Immunoglobulin I-set domain containing protein 0.0021 0.0044 0.003
Trichomonas vaginalis AGC family protein kinase 0.0127 0.3414 1
Schistosoma mansoni tyrosine kinase 0.0181 0.5112 0.5107
Echinococcus granulosus ryanodine receptor 44f 0.0139 0.3763 0.3763
Trichomonas vaginalis AGC family protein kinase 0.0127 0.3414 1
Brugia malayi serine/threonine kinase 12 0.0127 0.3414 0.3405
Entamoeba histolytica protein kinase domain containing protein 0.0127 0.3414 1
Schistosoma mansoni cyclin B3 0.002 0.0014 0.0005
Schistosoma mansoni tyrosine kinase 0.0178 0.5002 0.4997
Brugia malayi Protein kinase domain containing protein 0.0108 0.2811 0.2801
Loa Loa (eye worm) AUR protein kinase 0.0127 0.3414 0.3405
Trichomonas vaginalis AGC family protein kinase 0.0127 0.3414 1
Echinococcus multilocularis epidermal growth factor receptor 0.0336 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.3941 0.3933
Leishmania major protein kinase, putative 0.0127 0.3414 1
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0062 0.1335 0.3883
Echinococcus granulosus epidermal growth factor receptor 0.0336 1 1
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0127 0.3414 1
Entamoeba histolytica protein kinase, putative 0.0127 0.3414 1
Brugia malayi MH2 domain containing protein 0.0144 0.3941 0.3933
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.3941 0.3933
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0127 0.3414 0.3414
Echinococcus granulosus cyclins 0.002 0.0014 0.0014
Schistosoma mansoni ryanodine receptor related 0.0171 0.4791 0.4786
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0108 0.2811 0.2801
Trypanosoma cruzi aurora B kinase, putative 0.0127 0.3414 1
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0108 0.2811 0.2811
Echinococcus multilocularis insulin receptor 0.0108 0.2811 0.2801
Schistosoma mansoni tyrosine kinase 0.0178 0.5002 0.4997
Leishmania major hypothetical protein, conserved 0.0042 0.071 0.2048
Loa Loa (eye worm) AUR protein kinase 0.0127 0.3414 0.3405
Brugia malayi cation channel family protein 0.0073 0.1697 0.1685
Echinococcus granulosus aurora kinase A 0.0127 0.3414 0.3414
Echinococcus granulosus cyclins 0.002 0.0014 0.0014
Schistosoma mansoni hypothetical protein 0.0042 0.0719 0.071
Echinococcus granulosus cyclin b3 0.002 0.0014 0.0014
Echinococcus granulosus cyclin B 0.002 0.0014 0.0014
Giardia lamblia Aurora kinase 0.0127 0.3414 1
Echinococcus granulosus cyclins 0.002 0.0014 0.0014
Loa Loa (eye worm) TK/INSR protein kinase 0.0108 0.2811 0.2801
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0052 0.1038 0.103
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0021 0.0044 0.003
Brugia malayi serine/threonine-protein kinase 6 0.0127 0.3414 0.3405
Loa Loa (eye worm) ryanodine receptor 0.004 0.0661 0.0648
Schistosoma mansoni tyrosine kinase 0.0108 0.2811 0.2804
Entamoeba histolytica protein kinase, putative 0.0127 0.3414 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.0044 0.003
Echinococcus granulosus cyclins 0.002 0.0014 0.0014
Loa Loa (eye worm) hypothetical protein 0.0033 0.0414 0.0401
Echinococcus granulosus ryanodine receptor 44f 0.0108 0.28 0.28
Plasmodium falciparum serine/threonine protein kinase, putative 0.0127 0.3414 1
Schistosoma mansoni tyrosine kinase 0.0181 0.5112 0.5107
Echinococcus multilocularis ryanodine receptor 44f 0.0108 0.28 0.279
Echinococcus multilocularis ryanodine receptor 44f 0.0139 0.3763 0.3754
Echinococcus multilocularis epidermal growth factor receptor 0.0181 0.5112 0.5105

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.8184 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) 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

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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