Detailed information for compound 376298

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 384.475 | Formula: C20H28N6O2
  • H donors: 1 H acceptors: 2 LogP: -0.02 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCC1CCCN(C1)C1=NC2C(N1Cc1ccccc1)C(=O)N(C(=O)N2C)C
  • InChi: 1S/C20H28N6O2/c1-23-17-16(18(27)24(2)20(23)28)26(13-14-7-4-3-5-8-14)19(22-17)25-10-6-9-15(11-21)12-25/h3-5,7-8,15-17H,6,9-13,21H2,1-2H3
  • InChiKey: GFJYYKSONZQLNI-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Dipeptidyl peptidase IV Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog Get druggable targets OG5_128614 All targets in OG5_128614
Schistosoma japonicum ko:K01278 dipeptidyl-peptidase 4, putative Get druggable targets OG5_128614 All targets in OG5_128614
Echinococcus granulosus dipeptidyl aminopeptidaseprotein Get druggable targets OG5_128614 All targets in OG5_128614
Candida albicans dipeptidyl aminopeptidase B Get druggable targets OG5_128614 All targets in OG5_128614
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein Get druggable targets OG5_128614 All targets in OG5_128614
Brugia malayi prolyl oligopeptidase family protein Get druggable targets OG5_128614 All targets in OG5_128614
Candida albicans dipeptidyl aminopeptidase B Get druggable targets OG5_128614 All targets in OG5_128614
Loa Loa (eye worm) prolyl oligopeptidase Get druggable targets OG5_128614 All targets in OG5_128614
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) Get druggable targets OG5_128614 All targets in OG5_128614

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Candida albicans dipeptidyl aminopeptidase similar to S. cerevisiae STE13 (YOR219C) involved in maturation of alpha-factor Dipeptidyl peptidase IV   767 aa 814 aa 25.6 %
Onchocerca volvulus Dipeptidyl peptidase IV   767 aa 789 aa 30.2 %
Candida albicans dipeptidyl aminopeptidase similar to S. cerevisiae STE13 (YOR219C) involved in maturation of alpha-factor Dipeptidyl peptidase IV   767 aa 814 aa 25.6 %
Onchocerca volvulus Dipeptidyl peptidase IV   767 aa 637 aa 27.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0139 0.1071 0.1071
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0264 1 1
Loa Loa (eye worm) hypothetical protein 0.0264 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0264 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0264 1 1
Brugia malayi nuclear hormone receptor 0.0264 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0264 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0264 1 1
Echinococcus granulosus FTZ F1 alpha 0.0264 1 1
Brugia malayi hypothetical protein 0.0139 0.1071 0.1071
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0264 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0264 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0264 1 1
Loa Loa (eye worm) hypothetical protein 0.0264 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0264 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0264 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0264 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0264 1 1
Schistosoma mansoni thyroid hormone receptor 0.0264 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0264 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0264 1 1
Loa Loa (eye worm) hypothetical protein 0.0139 0.1071 0.1071
Schistosoma mansoni nuclear hormone receptor 0.0264 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0264 1 1
Loa Loa (eye worm) prolyl oligopeptidase 0.0209 0.6074 0.6074
Echinococcus granulosus ecdysone induced protein 78C 0.0264 1 1
Loa Loa (eye worm) hypothetical protein 0.0264 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0264 1 1
Loa Loa (eye worm) hypothetical protein 0.0264 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0139 0.1071 0.1071
Loa Loa (eye worm) hypothetical protein 0.0139 0.1071 0.1071
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0264 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0139 0.1071 0.1071
Echinococcus multilocularis ecdysone induced protein 78C 0.0264 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0264 1 1
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0209 0.6074 0.6074
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0209 0.6074 0.6074
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0264 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0264 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0264 1 1
Loa Loa (eye worm) hypothetical protein 0.0139 0.1071 0.1071
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0139 0.1071 0.1071
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0264 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0264 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0264 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0139 0.1071 0.1071
Onchocerca volvulus Protein ultraspiracle homolog 0.0264 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0264 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0264 1 1
Brugia malayi prolyl oligopeptidase family protein 0.0209 0.6074 0.6074
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0264 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0264 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0264 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0264 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0264 1 1
Loa Loa (eye worm) hypothetical protein 0.0139 0.1071 0.1071
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0264 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0264 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0264 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0264 1 1
Onchocerca volvulus 0.0264 1 1
Schistosoma mansoni coup transcription factor 0.0264 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0264 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0264 1 1
Loa Loa (eye worm) hypothetical protein 0.0139 0.1071 0.1071
Brugia malayi hypothetical protein 0.0139 0.1071 0.1071
Brugia malayi steroid hormone receptor 0.0264 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0264 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0264 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0264 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0264 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0264 1 1
Loa Loa (eye worm) hypothetical protein 0.0264 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0264 1 1
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0209 0.6074 0.6074
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0139 0.1071 0.1071
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0209 0.6074 0.6074
Loa Loa (eye worm) hypothetical protein 0.0264 1 1
Brugia malayi nuclear receptor RXR 0.0139 0.1071 0.1071
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0264 1 1
Brugia malayi nuclear receptor NHR-88 0.0264 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0264 1 1
Loa Loa (eye worm) hypothetical protein 0.0264 1 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0139 0.1071 0.1071
Schistosoma mansoni thyroid hormone receptor 0.0264 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0264 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0264 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0264 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0264 1 1
Loa Loa (eye worm) hypothetical protein 0.0264 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0264 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 230 nM Inhibition of rat DPPIV ChEMBL. 17010607
IC50 (binding) = 230 nM Inhibition of rat DPPIV ChEMBL. 17010607

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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