Detailed information for compound 1430342

Basic information

Technical information
  • TDR Targets ID: 1430342
  • Name: N-[3-[ethyl-(3-methylphenyl)amino]propyl]-1-p ropylsulfonylpiperidine-4-carboxamide
  • MW: 409.586 | Formula: C21H35N3O3S
  • H donors: 1 H acceptors: 3 LogP: 3.08 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCS(=O)(=O)N1CCC(CC1)C(=O)NCCCN(c1cccc(c1)C)CC
  • InChi: 1S/C21H35N3O3S/c1-4-16-28(26,27)24-14-10-19(11-15-24)21(25)22-12-7-13-23(5-2)20-9-6-8-18(3)17-20/h6,8-9,17,19H,4-5,7,10-16H2,1-3H3,(H,22,25)
  • InChiKey: ZQGYVKHENGXBQH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[3-[ethyl-(3-methylphenyl)amino]propyl]-1-propylsulfonyl-piperidine-4-carboxamide
  • N-[3-[ethyl-(3-methylphenyl)amino]propyl]-1-propylsulfonyl-4-piperidinecarboxamide
  • N-[3-[ethyl-(3-methylphenyl)amino]propyl]-1-propylsulfonyl-isonipecotamide
  • MLS000046585
  • N-{3-[ethyl(3-methylphenyl)amino]propyl}-1-(propylsulfonyl)piperidine-4-carboxamide
  • SMR000032596

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear receptor subfamily 2, group E, member 3 Starlite/ChEMBL No references
Homo sapiens tumor protein p53 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens peroxisome proliferator-activated receptor gamma No references
Homo sapiens nuclear receptor corepressor 2 Starlite/ChEMBL No references
Homo sapiens glutaminase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi photoreceptor-specific nuclear receptor Get druggable targets OG5_135311 All targets in OG5_135311
Brugia malayi glutaminase DH11.1 Get druggable targets OG5_129245 All targets in OG5_129245
Echinococcus granulosus nuclear receptor co repressor related ncor Get druggable targets OG5_131772 All targets in OG5_131772
Loa Loa (eye worm) glutaminase 2 Get druggable targets OG5_129245 All targets in OG5_129245
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Mycobacterium ulcerans glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus multilocularis nuclear receptor co repressor related (ncor) Get druggable targets OG5_131772 All targets in OG5_131772
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_135311 All targets in OG5_135311
Trichomonas vaginalis glutaminase, putative Get druggable targets OG5_129245 All targets in OG5_129245
Schistosoma mansoni glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
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 %
Echinococcus granulosus ecdysone induced protein 78C peroxisome proliferator-activated receptor gamma 477 aa 447 aa 28.2 %
Brugia malayi Nuclear hormone receptor family member nhr-49 nuclear receptor subfamily 2, group E, member 3 410 aa 384 aa 28.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) glutaminase 2 0.033 0.7985 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0512 0.0641
Loa Loa (eye worm) hypothetical protein 0.006 0.1004 0.1258
Loa Loa (eye worm) hypothetical protein 0.0306 0.7372 0.9233
Loa Loa (eye worm) hypothetical protein 0.006 0.0992 0.1243
Schistosoma mansoni hypothetical protein 0.0041 0.0512 0.0641
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1004 0.1258
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0512 0.0641
Giardia lamblia NAD-dependent histone deacetylase Sir2 0.0125 0.269 0.5
Schistosoma mansoni cellular tumor antigen P53 0.006 0.0992 0.1243
Loa Loa (eye worm) hypothetical protein 0.0109 0.2263 0.2835
Loa Loa (eye worm) glutaminase 0.033 0.7985 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1004 0.1258
Trichomonas vaginalis glutaminase, putative 0.033 0.7985 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0306 0.7372 0.9233
Schistosoma mansoni glutaminase 0.033 0.7985 1
Echinococcus granulosus nuclear receptor co repressor related ncor 0.0333 0.8052 0.8052
Echinococcus multilocularis NAD dependent deacetylase sirtuin 1 0.0125 0.269 0.269
Schistosoma mansoni chromatin regulatory protein sir2 0.0125 0.269 0.3368
Echinococcus granulosus NAD dependent deacetylase sirtuin 1 0.0125 0.269 0.269
Brugia malayi NAD-dependent deacetylase SIRT1 0.0125 0.269 0.3368
Brugia malayi glutaminase DH11.1 0.033 0.7985 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1004 0.1258
Onchocerca volvulus 0.006 0.0992 1
Mycobacterium ulcerans glutaminase 0.033 0.7985 0.5
Echinococcus multilocularis nuclear receptor co repressor related (ncor) 0.0333 0.8052 0.8052
Echinococcus multilocularis tumor protein p63 0.0408 1 1
Loa Loa (eye worm) hypothetical protein 0.0125 0.269 0.3368

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 4.428 um PUBCHEM_BIOASSAY: Counterscreen for NR2E3 inverse agonists: TR-FRET-based biochemical high throughput dose response assay to identify inverse agonists of the interaction between peroxisome proliferator-activated receptor gamma (PPARg) and nuclear receptor co-repressor 2 (NCOR2). (Class of assay: confirmatory) [Related pubchem assays: 2379 (Confirmation (NR2E3 agonists in quadruplicate)), 2759 (Dose response counterscreen (PPARg and NCOR2 interaction agonists in triplicate)), 2758 (Dose response (NR2E3 agonists in quadruplicate)), 2325 (Summary (NR2E3 agonists)), 2300 (Primary screen (NR2E3 agonists in singlicate))] ChEMBL. No reference
IC50 (functional) > 4.428 um PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay to identify NR2E3 inverse agonists. (Class of assay: confirmatory) [Related pubchem assays: 2379 (Confirmation (NR2E3 agonists in quadruplicate)), 2759 (Dose response counterscreen (PPARg and NCOR2 interaction agonists in triplicate)), 2758 (Dose response (NR2E3 agonists in quadruplicate)), 2325 (Summary (NR2E3 agonists)), 2300 (Primary screen (NR2E3 agonists in singlicate))] ChEMBL. No reference
Potency (functional) = 0.005 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ] ChEMBL. No reference
Potency (functional) 7.9433 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) 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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