Detailed information for compound 374920

Basic information

Technical information
  • TDR Targets ID: 374920
  • Name: 6-[4-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin -1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1- yl]pyridine-3-carboxylic acid
  • MW: 395.455 | Formula: C21H25N5O3
  • H donors: 2 H acceptors: 5 LogP: -1.15 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: C#C[C@H]1CC[C@H](N1C(=O)CNC1(C)CCN(CC1)c1ccc(cn1)C(=O)O)C#N
  • InChi: 1S/C21H25N5O3/c1-3-16-5-6-17(12-22)26(16)19(27)14-24-21(2)8-10-25(11-9-21)18-7-4-15(13-23-18)20(28)29/h1,4,7,13,16-17,24H,5-6,8-11,14H2,2H3,(H,28,29)/t16-,17-/m0/s1
  • InChiKey: FRCBKXRKIDHEMG-IRXDYDNUSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6-[4-[[2-[(2S,5R)-2-cyano-5-ethynyl-pyrrolidin-1-yl]-2-oxo-ethyl]amino]-4-methyl-1-piperidyl]pyridine-3-carboxylic acid
  • 6-[4-[[2-[(2S,5R)-2-cyano-5-ethynyl-1-pyrrolidinyl]-2-oxoethyl]amino]-4-methyl-1-piperidinyl]-3-pyridinecarboxylic acid
  • 6-[4-[[2-[(2S,5R)-2-cyano-5-ethynyl-pyrrolidin-1-yl]-2-oxo-ethyl]amino]-4-methyl-piperidin-1-yl]pyridine-3-carboxylic acid
  • 6-[4-[[2-[(2S,5R)-2-cyano-5-ethynyl-pyrrolidino]-2-keto-ethyl]amino]-4-methyl-piperidino]nicotinic acid
  • 6-[4-[[2-[(2S,5R)-2-cyano-5-ethynyl-pyrrolidin-1-yl]-2-keto-ethyl]amino]-4-methyl-1-piperidyl]nicotinic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
Candida albicans dipeptidyl aminopeptidase B Get druggable targets OG5_128614 All targets in OG5_128614
Echinococcus granulosus dipeptidyl aminopeptidaseprotein Get druggable targets OG5_128614 All targets in OG5_128614
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 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
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 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
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
Loa Loa (eye worm) prolyl oligopeptidase 0.0209 0.2617 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0601 1 1
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0601 1 1
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0209 0.2617 0.2617
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0209 0.2617 0.2617
Schistosoma mansoni hypothetical protein 0.0601 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0601 1 0.5
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.007 0 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0601 1 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0601 1 1
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0601 1 1
Entamoeba histolytica hypothetical protein, conserved 0.0601 1 0.5
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0601 1 1
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0601 1 1
Entamoeba histolytica DNA repair and recombination protein, putative 0.0601 1 0.5
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0209 0.2617 0.5
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0601 1 1
Giardia lamblia Rrm3p helicase 0.0601 1 0.5
Brugia malayi prolyl oligopeptidase family protein 0.0209 0.2617 1
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0209 0.2617 0.2617

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1.3 nM Inhibition of human DPP4 expressed in Caco2 cells ChEMBL. 17034148
Ki (binding) = 1.3 nM Inhibition of human DPP4 expressed in Caco2 cells ChEMBL. 17034148
Ki (binding) > 30000 nM Inhibition of DPP8 ChEMBL. 17034148
Ki (binding) > 30000 nM Inhibition of DPP9 ChEMBL. 17034148
Ki (binding) > 30000 nM Inhibition of DPP7 ChEMBL. 17034148
Ki (binding) > 30000 nM Inhibition of POP ChEMBL. 17034148
Ki (binding) > 30000 nM Inhibition of FAPalpha ChEMBL. 17034148
Ki (binding) > 30000 nM Inhibition of DPP8 ChEMBL. 17034148
Ki (binding) > 30000 nM Inhibition of DPP9 ChEMBL. 17034148
Ki (binding) > 30000 nM Inhibition of DPP7 ChEMBL. 17034148
Ki (binding) > 30000 nM Inhibition of POP ChEMBL. 17034148
Ki (binding) > 30000 nM Inhibition of FAPalpha ChEMBL. 17034148

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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