Detailed information for compound 417122

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 407.39 | Formula: C19H20F3N5O2
  • H donors: 2 H acceptors: 4 LogP: 0.75 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@@H]1CCN(C1)c1ncnc(c1)N1C[C@H](N)[C@H](CC1=O)c1cc(F)c(cc1F)F
  • InChi: 1S/C19H20F3N5O2/c20-13-5-15(22)14(21)3-11(13)12-4-19(29)27(8-16(12)23)18-6-17(24-9-25-18)26-2-1-10(28)7-26/h3,5-6,9-10,12,16,28H,1-2,4,7-8,23H2/t10-,12-,16+/m1/s1
  • InChiKey: CQYNEYNAGPMZNH-SIVJFFJCSA-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
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 Dipeptidyl-peptidase 8-like, putative 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
Trypanosoma brucei gambiense dipeptidyl-peptidase 8-like serine protease Get druggable targets OG5_129743 All targets in OG5_129743
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
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 donovani 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
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
Echinococcus granulosus dipeptidyl aminopeptidaseprotein Get druggable targets OG5_128614 All targets in OG5_128614
Schistosoma japonicum ko:K08656 dipeptidyl-peptidase 9, putative 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129743 All targets in OG5_129743
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
Trypanosoma cruzi 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
Schistosoma japonicum ko:K01278 dipeptidyl-peptidase 4, putative Get druggable targets OG5_128614 All targets in OG5_128614
Echinococcus multilocularis Dipeptidyl peptidase 9 Get druggable targets OG5_129743 All targets in OG5_129743
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
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 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
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 brucei 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

By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.028 0.4786 0.5
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0475 1 1
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0475 1 1
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0141 0.1077 0.5
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0475 1 1
Entamoeba histolytica hypothetical protein, conserved 0.0475 1 0.5
Brugia malayi prolyl oligopeptidase family protein 0.028 0.4786 1
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.028 0.4786 0.2685
Entamoeba histolytica DNA repair and recombination protein, putative 0.0475 1 0.5
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.028 0.4786 0.2685
Schistosoma mansoni hypothetical protein 0.0475 1 1
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.028 0.4786 0.2685
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0475 1 1
Loa Loa (eye worm) prolyl oligopeptidase 0.028 0.4786 1
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0475 1 1
Giardia lamblia Rrm3p helicase 0.0475 1 0.5
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0475 1 1
Loa Loa (eye worm) hypothetical protein 0.0108 0.0191 0.0398
Trichomonas vaginalis conserved hypothetical protein 0.0475 1 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0475 1 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0475 1 1
Brugia malayi prolyl oligopeptidase family protein 0.0208 0.2872 0.5835

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 2.3 nM Inhibition of human DPP4 ChEMBL. 17367123
Ki (binding) = 2.3 nM Inhibition of human DPP4 ChEMBL. 17367123
Ki (binding) = 19700 nM Inhibition of DPP9 ChEMBL. 17367123
Ki (binding) = 19700 nM Inhibition of DPP9 ChEMBL. 17367123
Ki (binding) > 30000 nM Inhibition of DPP8 ChEMBL. 17367123
Ki (binding) > 30000 nM Inhibition of DPP8 ChEMBL. 17367123
Selectivity ratio (binding) = 1000 Selectivity for DPP4 over DPP8 ChEMBL. 17367123
Selectivity ratio (binding) = 1000 Selectivity for DPP4 over DPP9 ChEMBL. 17367123

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

1 literature reference was collected for this gene.

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