Detailed information for compound 454629

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 391.488 | Formula: C18H25N5O3S
  • H donors: 1 H acceptors: 3 LogP: 1.54 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CSCC1)[C@H]1NC[C@H](C1)N1CCN(CC1)c1ccc(cc1)[N+](=O)[O-]
  • InChi: 1S/C18H25N5O3S/c24-18(22-9-10-27-13-22)17-11-16(12-19-17)21-7-5-20(6-8-21)14-1-3-15(4-2-14)23(25)26/h1-4,16-17,19H,5-13H2/t16-,17-/m0/s1
  • InChiKey: ZHJLERMYNKCYGH-IRXDYDNUSA-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
Homo sapiens dipeptidyl-peptidase 8 Starlite/ChEMBL References
Homo sapiens dipeptidyl-peptidase 9 Starlite/ChEMBL References
Homo sapiens dipeptidyl-peptidase 4 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei serine peptidase, Clan SC, Family S9B Get druggable targets OG5_129743 All targets in OG5_129743
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein Get druggable targets OG5_128614 All targets in OG5_128614
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase Get druggable targets OG5_129743 All targets in OG5_129743
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) Get druggable targets OG5_128614 All targets in OG5_128614
Leishmania infantum dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B Get druggable targets OG5_129743 All targets in OG5_129743
Trypanosoma brucei gambiense dipeptidyl-peptidase 8-like serine protease Get druggable targets OG5_129743 All targets in OG5_129743
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
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B Get druggable targets OG5_129743 All targets in OG5_129743
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B Get druggable targets OG5_129743 All targets in OG5_129743
Echinococcus granulosus Dipeptidyl peptidase 9 Get druggable targets OG5_129743 All targets in OG5_129743
Leishmania donovani serine peptidase, Clan SC, Family S9B Get druggable targets OG5_129743 All targets in OG5_129743
Candida albicans dipeptidyl aminopeptidase B Get druggable targets OG5_128614 All targets in OG5_128614
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129743 All targets in OG5_129743
Brugia malayi prolyl oligopeptidase family protein 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
Leishmania mexicana dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B Get druggable targets OG5_129743 All targets in OG5_129743
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog Get druggable targets OG5_128614 All targets in OG5_128614
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative Get druggable targets OG5_129743 All targets in OG5_129743
Echinococcus multilocularis Dipeptidyl peptidase 9 Get druggable targets OG5_129743 All targets in OG5_129743
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) Get druggable targets OG5_129743 All targets in OG5_129743
Candida albicans dipeptidyl aminopeptidase B Get druggable targets OG5_128614 All targets in OG5_128614
Leishmania braziliensis dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B Get druggable targets OG5_129743 All targets in OG5_129743
Brugia malayi prolyl oligopeptidase family protein Get druggable targets OG5_129743 All targets in OG5_129743
Schistosoma japonicum ko:K08656 dipeptidyl-peptidase 9, putative Get druggable targets OG5_129743 All targets in OG5_129743

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 637 aa 27.0 %
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 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0416 0.484 0.5
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0559 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.05 0.7888 0.5907
Brugia malayi Nuclear hormone receptor family member nhr-40 0.05 0.7888 0.5907
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.05 0.7888 0.5907
Brugia malayi Nuclear hormone receptor family member nhr-25 0.05 0.7888 0.5907
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.05 0.7888 0.5907
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0559 1 1
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0416 0.484 0.5
Brugia malayi nuclear hormone receptor 0.05 0.7888 0.5907
Schistosoma mansoni steroid hormone receptor ad4bp 0.05 0.7888 0.5907
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.05 0.7888 0.5907
Echinococcus multilocularis thyroid hormone receptor alpha 0.05 0.7888 0.5907
Brugia malayi Nuclear hormone receptor family member nhr-25 0.05 0.7888 0.5907
Schistosoma mansoni retinoic acid receptor RXR 0.05 0.7888 0.5907
Brugia malayi Nuclear hormone receptor family member nhr-31 0.05 0.7888 0.5907
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.05 0.7888 0.5907
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0416 0.484 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.05 0.7888 0.5907
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0281 0 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.05 0.7888 0.5907
Echinococcus granulosus retinoic acid receptor rxr beta a 0.05 0.7888 0.5907
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.05 0.7888 0.5907
Brugia malayi Nuclear hormone receptor family member nhr-14 0.05 0.7888 0.5907
Brugia malayi Nuclear hormone receptor family member nhr-41 0.05 0.7888 0.5907
Brugia malayi nuclear receptor NHR-88 0.05 0.7888 0.5907
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0559 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.05 0.7888 0.5907
Brugia malayi Nuclear hormone receptor family member nhr-3 0.05 0.7888 0.5907
Schistosoma mansoni RAR-like nuclear receptor 0.05 0.7888 0.5907
Echinococcus multilocularis ecdysone induced protein 78C 0.05 0.7888 0.5907
Echinococcus multilocularis FTZ F1 alpha 0.05 0.7888 0.5907
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.05 0.7888 0.5907
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.05 0.7888 0.5907
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.05 0.7888 0.5907
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0416 0.484 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.05 0.7888 0.5907
Schistosoma mansoni retinoid-x-receptor (RXR) 0.05 0.7888 0.5907
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.05 0.7888 0.5907
Schistosoma mansoni thyroid hormone receptor 0.05 0.7888 0.5907
Schistosoma mansoni coup transcription factor 0.05 0.7888 0.5907
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0416 0.484 0.5
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0559 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.05 0.7888 0.5907
Loa Loa (eye worm) prolyl oligopeptidase 0.0559 1 1
Brugia malayi steroid hormone receptor 0.05 0.7888 0.5907
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.05 0.7888 0.5907
Schistosoma mansoni nuclear hormone receptor 0.05 0.7888 0.5907
Echinococcus granulosus FTZ F1 alpha 0.05 0.7888 0.5907
Brugia malayi Nuclear hormone receptor-like 1 0.05 0.7888 0.5907
Brugia malayi Steroid receptor seven-up type 2 0.05 0.7888 0.5907
Brugia malayi Nuclear hormone receptor family member nhr-19 0.05 0.7888 0.5907
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.05 0.7888 0.5907
Brugia malayi Nuclear hormone receptor family member nhr-1 0.05 0.7888 0.5907
Brugia malayi Nuclear hormone receptor family member nhr-19 0.05 0.7888 0.5907
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.05 0.7888 0.5907
Echinococcus granulosus nuclear receptor 2DBD gamma 0.05 0.7888 0.5907
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.05 0.7888 0.5907
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.05 0.7888 0.5907
Schistosoma mansoni thyroid hormone receptor 0.05 0.7888 0.5907
Brugia malayi ecdysteroid receptor 0.05 0.7888 0.5907
Echinococcus granulosus nuclear receptor 2DBD gamma 0.05 0.7888 0.5907

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.6 nmol/L Inhibition of DPP4 in human plasma by fluorescence assay ChEMBL. 17317162
IC50 (binding) = 1.6 nmol/L Inhibition of DPP4 in human plasma by fluorescence assay ChEMBL. 17317162
IC50 (binding) = 1.6 nmol/L Inhibition of human DPP4 using Gly-Pro-MCA as substrate after 60 mins by fluorometry ChEMBL. 22824762
IC50 (binding) = 1.6 nmol/L Inhibition of DPP4 in human plasma using GLY-Pro-MCA as substrate after 60 mins by fluorescence assay ChEMBL. 22959556
IC50 (binding) = 2.2 nmol/L Inhibition of DPP4 in rat plasma by fluorescence assay ChEMBL. 17317162
IC50 (binding) = 2.2 nmol/L Inhibition of DPP4 in rat plasma by fluorescence assay ChEMBL. 17317162
IC50 (binding) = 12 nmol/L Inhibition of human DPP8 using GLY-Pro-MCA as substrate after 30 mins by cell-based fluorescence assay ChEMBL. 22959556
IC50 (binding) = 12.2 nmol/L Inhibition of human recombinant DPP8 using Gly-Pro-MCA as substrate after 30 mins by fluorometry ChEMBL. 22824762
IC50 (binding) = 30 nmol/L Inhibition of human DPP9 using GLY-Pro-MCA as substrate after 30 mins by cell-based fluorescence assay ChEMBL. 22959556
IC50 (binding) = 30.2 nmol/L Inhibition of human recombinant DPP9 using Gly-Pro-MCA as substrate after 30 mins by fluorometry ChEMBL. 22824762

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

3 literature references were collected for this gene.

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