Detailed information for compound 1457060

Basic information

Technical information
  • TDR Targets ID: 1457060
  • Name: N-[2-(4-methoxyphenyl)ethyl]-1-(4-methoxyphen yl)sulfonylpiperidine-3-carboxamide
  • MW: 432.533 | Formula: C22H28N2O5S
  • H donors: 1 H acceptors: 3 LogP: 2.74 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)CCNC(=O)C1CCCN(C1)S(=O)(=O)c1ccc(cc1)OC
  • InChi: 1S/C22H28N2O5S/c1-28-19-7-5-17(6-8-19)13-14-23-22(25)18-4-3-15-24(16-18)30(26,27)21-11-9-20(29-2)10-12-21/h5-12,18H,3-4,13-16H2,1-2H3,(H,23,25)
  • InChiKey: GQRVETPNONZWQN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[2-(4-methoxyphenyl)ethyl]-1-(4-methoxyphenyl)sulfonyl-piperidine-3-carboxamide
  • N-[2-(4-methoxyphenyl)ethyl]-1-(4-methoxyphenyl)sulfonyl-3-piperidinecarboxamide
  • N-[2-(4-methoxyphenyl)ethyl]-1-(4-methoxyphenyl)sulfonyl-nipecotamide
  • BAS 06264578
  • TULIP028110

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens Niemann-Pick disease, type C1 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Niemann-Pick C1 protein precursor Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Candida albicans potential membrane protein similar to S. cerevisiae NCR1 (YPL006W) and human NPC1 late endosomal protein involved in sterol home Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Entamoeba histolytica Niemann-Pick C1 protein, putative Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma mansoni niemann-pick C1 (NPC1) Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum ko:K07003 Niemann Pick type C1, putative Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
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 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi TAR-binding protein 0.0137 0.338 0.338
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0097 0.1791 0.3826
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0119 0.2672 0.5
Echinococcus multilocularis tar DNA binding protein 0.0137 0.338 0.7221
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0121 0.2745 0.4427
Schistosoma mansoni hypothetical protein 0.0097 0.1791 0.2888
Echinococcus multilocularis Niemann Pick C1 protein 0.017 0.4681 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0097 0.1791 0.1791
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0305 1 1
Echinococcus granulosus Niemann Pick C1 protein 0.0119 0.2672 0.5709
Echinococcus granulosus GPCR family 2 0.0097 0.1791 0.3826
Echinococcus multilocularis GPCR, family 2 0.0097 0.1791 0.3826
Echinococcus multilocularis expressed conserved protein 0.0112 0.2388 0.5102
Echinococcus multilocularis Niemann Pick C1 protein 0.0119 0.2672 0.5709
Schistosoma mansoni tar DNA-binding protein 0.0137 0.338 0.5452
Trichomonas vaginalis conserved hypothetical protein 0.0051 0 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0097 0.1791 0.3826
Loa Loa (eye worm) hypothetical protein 0.0119 0.2672 0.2672
Loa Loa (eye worm) RNA binding protein 0.0137 0.338 0.338
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0137 0.338 0.338
Echinococcus granulosus expressed conserved protein 0.0112 0.2388 0.5102
Loa Loa (eye worm) hypothetical protein 0.0208 0.62 0.62
Brugia malayi RNA recognition motif domain containing protein 0.0137 0.338 0.338
Schistosoma mansoni hypothetical protein 0.0097 0.1791 0.2888
Echinococcus multilocularis protein dispatched 1 0.0058 0.0284 0.0606
Brugia malayi RNA binding protein 0.0137 0.338 0.338
Schistosoma mansoni tar DNA-binding protein 0.0137 0.338 0.5452
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0097 0.1791 0.1791
Loa Loa (eye worm) hypothetical protein 0.0062 0.0452 0.0452
Schistosoma mansoni tar DNA-binding protein 0.0137 0.338 0.5452
Schistosoma mansoni hypothetical protein 0.0097 0.1791 0.2888
Loa Loa (eye worm) hypothetical protein 0.0097 0.1791 0.1791
Loa Loa (eye worm) TAR-binding protein 0.0137 0.338 0.338
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0097 0.1791 0.3826
Echinococcus granulosus tar DNA binding protein 0.0137 0.338 0.7221
Schistosoma mansoni tar DNA-binding protein 0.0137 0.338 0.5452
Schistosoma mansoni hypothetical protein 0.0097 0.1791 0.2888
Loa Loa (eye worm) hypothetical protein 0.0305 1 1
Brugia malayi Niemann-Pick C1 protein precursor 0.0119 0.2672 0.2672
Brugia malayi Latrophilin receptor protein 2 0.0097 0.1791 0.1791
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0097 0.1791 0.3826
Brugia malayi Calcitonin receptor-like protein seb-1 0.0305 1 1
Echinococcus granulosus Niemann Pick C1 protein 0.017 0.4681 1
Brugia malayi latrophilin 2 splice variant baaae 0.0208 0.62 0.62
Schistosoma mansoni hypothetical protein 0.0208 0.62 1
Schistosoma mansoni tar DNA-binding protein 0.0137 0.338 0.5452

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 5.6234 um PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.285 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) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (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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