Detailed information for compound 1394357

Basic information

Technical information
  • TDR Targets ID: 1394357
  • Name: 1-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-m orpholin-4-ylpropyl)piperidine-3-carboxamide
  • MW: 430.605 | Formula: C20H38N4O4S
  • H donors: 1 H acceptors: 3 LogP: 0.93 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1CC(C)CN(C1)S(=O)(=O)N1CCCC(C1)C(=O)NCCCN1CCOCC1
  • InChi: 1S/C20H38N4O4S/c1-17-13-18(2)15-24(14-17)29(26,27)23-8-3-5-19(16-23)20(25)21-6-4-7-22-9-11-28-12-10-22/h17-19H,3-16H2,1-2H3,(H,21,25)
  • InChiKey: HVKYEAWVKUJXKK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[(3,5-dimethyl-1-piperidyl)sulfonyl]-N-(3-morpholinopropyl)piperidine-3-carboxamide
  • 1-[(3,5-dimethyl-1-piperidinyl)sulfonyl]-N-(3-morpholinopropyl)-3-piperidinecarboxamide
  • 1-[(3,5-dimethyl-1-piperidyl)sulfonyl]-N-(3-morpholinopropyl)nipecotamide
  • EU-0031056

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 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
Species Potential target Known druggable target Length Alignment span Identity
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
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0075 0.1524 0.1865
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.026 0.8639 0.8639
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0075 0.1524 0.1865
Echinococcus granulosus FTZ F1 alpha 0.0075 0.1524 0.1524
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0075 0.1524 0.1865
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0075 0.1524 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0075 0.1524 0.1865
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0075 0.1524 0.1524
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0075 0.1524 0.1865
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0075 0.1524 0.1865
Loa Loa (eye worm) hypothetical protein 0.0075 0.1524 0.1865
Brugia malayi hypothetical protein 0.004 0.0163 0.02
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0075 0.1524 0.1865
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0761 0.0761
Brugia malayi nuclear receptor NHR-88 0.0075 0.1524 0.1865
Brugia malayi nuclear hormone receptor 0.0075 0.1524 0.1865
Loa Loa (eye worm) hypothetical protein 0.004 0.0163 0.02
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0075 0.1524 0.1865
Brugia malayi Nuclear hormone receptor-like 1 0.004 0.0163 0.02
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0075 0.1524 0.1524
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0761 0.0761
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0075 0.1524 0.1524
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0075 0.1524 0.1524
Brugia malayi Nuclear hormone receptor-like 1 0.004 0.0163 0.02
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0075 0.1524 0.1865
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0075 0.1524 0.1865
Loa Loa (eye worm) hypothetical protein 0.0075 0.1524 0.1865
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0075 0.1524 0.1865
Brugia malayi nuclear receptor RXR 0.004 0.0163 0.02
Loa Loa (eye worm) hypothetical protein 0.004 0.0163 0.02
Schistosoma mansoni coup transcription factor 0.0075 0.1524 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0075 0.1524 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0296 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0248 0.8172 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0075 0.1524 0.1865
Schistosoma mansoni retinoic acid receptor RXR 0.0075 0.1524 1
Brugia malayi hypothetical protein 0.004 0.0163 0.02
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0761 0.4991
Loa Loa (eye worm) hypothetical protein 0.0075 0.1524 0.1865
Brugia malayi steroid hormone receptor 0.0075 0.1524 0.1865
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0075 0.1524 0.1524
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0761 0.0931
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0075 0.1524 0.1865
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0075 0.1524 0.1524
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0075 0.1524 0.1865
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.004 0.0163 0.1071
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0761 0.4991
Schistosoma mansoni RAR-like nuclear receptor 0.0075 0.1524 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0075 0.1524 0.1865
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0075 0.1524 0.1865
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0075 0.1524 0.1524
Brugia malayi photoreceptor-specific nuclear receptor 0.0075 0.1524 0.1865
Onchocerca volvulus Protein ultraspiracle homolog 0.0075 0.1524 0.1865
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0075 0.1524 0.1865
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0075 0.1524 0.1865
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0075 0.1524 0.1524
Loa Loa (eye worm) hypothetical protein 0.0075 0.1524 0.1865
Echinococcus multilocularis FTZ F1 alpha 0.0075 0.1524 0.1524
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0761 0.4991
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.026 0.8639 0.8639
Loa Loa (eye worm) steroid hormone receptor 0.0075 0.1524 0.1865
Loa Loa (eye worm) hypothetical protein 0.0075 0.1524 0.1865
Schistosoma mansoni thyroid hormone receptor 0.0075 0.1524 1
Brugia malayi ecdysteroid receptor 0.0248 0.8172 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0075 0.1524 0.1524
Loa Loa (eye worm) hypothetical protein 0.004 0.0163 0.02
Loa Loa (eye worm) hypothetical protein 0.004 0.0163 0.02
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.004 0.0163 0.02
Loa Loa (eye worm) hypothetical protein 0.0075 0.1524 0.1865
Brugia malayi Steroid receptor seven-up type 2 0.0075 0.1524 0.1865
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0075 0.1524 0.1524
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0075 0.1524 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0075 0.1524 0.1865
Brugia malayi Nuclear hormone receptor-like 1 0.0075 0.1524 0.1865
Onchocerca volvulus 0.0075 0.1524 0.1865
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0075 0.1524 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0075 0.1524 0.1865
Loa Loa (eye worm) hypothetical protein 0.0248 0.8172 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0761 0.0761
Echinococcus multilocularis thyroid hormone receptor alpha 0.0075 0.1524 0.1524
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0761 0.0761
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0075 0.1524 0.1524
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0075 0.1524 0.1524
Schistosoma mansoni nuclear hormone receptor 0.0075 0.1524 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.004 0.0163 0.1071
Loa Loa (eye worm) hypothetical protein 0.0075 0.1524 0.1865
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0761 0.0931
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0075 0.1524 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0075 0.1524 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0163 0.02
Schistosoma mansoni thyroid hormone receptor 0.0075 0.1524 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0075 0.1524 0.1524
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0075 0.1524 0.1865
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0075 0.1524 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 4.4668 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (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, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 53.2326 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.