Detailed information for compound 354717

Basic information

Technical information
  • TDR Targets ID: 354717
  • Name: [(2S,3S)-3-[4-(1-ethyl-6-oxopyridin-3-yl)phen yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobut an-2-yl]azanium; 2,2,2-trifluoroacetate
  • MW: 485.472 | Formula: C23H27F4N3O4
  • H donors: 2 H acceptors: 4 LogP: 0.31 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(F)(F)F.CCn1cc(ccc1=O)c1ccc(cc1)[C@@H]([C@@H](C(=O)N1CC[C@@H](C1)F)N)C
  • InChi: 1S/C21H26FN3O2.C2HF3O2/c1-3-24-12-17(8-9-19(24)26)16-6-4-15(5-7-16)14(2)20(23)21(27)25-11-10-18(22)13-25;3-2(4,5)1(6)7/h4-9,12,14,18,20H,3,10-11,13,23H2,1-2H3;(H,6,7)/t14-,18-,20-;/m0./s1
  • InChiKey: FQNIHOKYKCWSFC-HRFCLUMMSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [(1S,2S)-2-[4-(1-ethyl-6-oxo-3-pyridyl)phenyl]-1-[(3S)-3-fluoropyrrolidine-1-carbonyl]propyl]ammonium; 2,2,2-trifluoroacetate
  • [(1S,2S)-2-[4-(1-ethyl-6-oxo-3-pyridyl)phenyl]-1-[[(3S)-3-fluoro-1-pyrrolidinyl]-oxomethyl]propyl]ammonium; 2,2,2-trifluoroacetate
  • [(2S,3S)-3-[4-(1-ethyl-6-oxo-pyridin-3-yl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-butan-2-yl]azanium; 2,2,2-trifluoroethanoate
  • [(1S,2S)-2-[4-(1-ethyl-6-keto-3-pyridyl)phenyl]-1-[(3S)-3-fluoropyrrolidine-1-carbonyl]propyl]ammonium; 2,2,2-trifluoroacetate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens dipeptidyl-peptidase 7 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
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 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
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 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
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
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase Get druggable targets OG5_139351 All targets in OG5_139351
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) Get druggable targets OG5_128614 All targets in OG5_128614
Schistosoma japonicum ko:K01276 dipeptidyl-peptidase II [EC3.4.14.2], putative Get druggable targets OG5_139351 All targets in OG5_139351
Loa Loa (eye worm) prolyl oligopeptidase Get druggable targets OG5_128614 All targets in OG5_128614
Schistosoma mansoni family S28 unassigned peptidase (S28 family) Get druggable targets OG5_139351 All targets in OG5_139351
Echinococcus granulosus Lysosomal Pro X carboxypeptidase Get druggable targets OG5_139351 All targets in OG5_139351
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi serine carboxypeptidase S28, putative dipeptidyl-peptidase 7 492 aa 471 aa 25.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0209 0.0616 0.0616
Trypanosoma brucei AMP deaminase, putative 0.1201 0.8855 0.5
Onchocerca volvulus 0.0644 0.4228 0.4228
Echinococcus granulosus AMP deaminase 2 0.1201 0.8855 0.8855
Trypanosoma cruzi AMP deaminase, putative 0.1201 0.8855 1
Schistosoma mansoni adenosine deaminase-related 0.1339 1 1
Plasmodium falciparum adenosine deaminase 0.1339 1 1
Trypanosoma cruzi AMP deaminase, putative 0.1201 0.8855 1
Trypanosoma cruzi AMP deaminase, putative 0.1201 0.8855 1
Loa Loa (eye worm) hypothetical protein 0.0695 0.4648 0.4648
Trichomonas vaginalis adenosine deaminase, putative 0.1339 1 0.5
Loa Loa (eye worm) AMP deaminase 0.1201 0.8855 0.8855
Brugia malayi adenosine monophosphate deaminase 0.1201 0.8855 0.8855
Trypanosoma brucei AMP deaminase, putative 0.1201 0.8855 0.5
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0209 0.0616 0.0616
Trypanosoma cruzi adenosine monophosphate deaminase-like protein, putative 0.1201 0.8855 1
Onchocerca volvulus Adenosine deaminase homolog 0.1339 1 1
Trypanosoma cruzi AMP deaminase, putative 0.1201 0.8855 1
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.1339 1 1
Treponema pallidum adenosine deaminase 0.1339 1 0.5
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0209 0.0616 0.0616
Leishmania major adenine aminohydrolase 0.1339 1 1
Loa Loa (eye worm) hypothetical protein 0.0695 0.4648 0.4648
Trypanosoma cruzi adenosine monophosphate deaminase, putative 0.1201 0.8855 1
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.0456 0.267 0.267
Leishmania major adenosine monophosphate deaminase, putative,AMP deaminase, putative 0.1201 0.8855 0.8016
Mycobacterium tuberculosis Probable adenosine deaminase Add (adenosine aminohydrolase) 0.1339 1 0.5
Trypanosoma cruzi AMP deaminase, putative 0.1201 0.8855 1
Loa Loa (eye worm) hypothetical protein 0.1339 1 1
Mycobacterium ulcerans adenosine deaminase 0.1339 1 0.5
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.1339 1 1
Schistosoma mansoni AMP deaminase 0.1201 0.8855 0.8855
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0209 0.0616 0.0616
Brugia malayi prolyl oligopeptidase family protein 0.0209 0.0616 0.0616
Schistosoma mansoni adenosine deaminase 0.1339 1 1
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.0456 0.267 0.267
Entamoeba histolytica adenosine deaminase, putative 0.1339 1 1
Plasmodium vivax adenosine deaminase, putative 0.1339 1 1
Loa Loa (eye worm) hypothetical protein 0.0644 0.4228 0.4228
Loa Loa (eye worm) hypothetical protein 0.0695 0.4648 0.4648
Loa Loa (eye worm) prolyl oligopeptidase 0.0209 0.0616 0.0616
Echinococcus multilocularis AMP deaminase 2 0.1201 0.8855 0.8855
Leishmania major AMP deaminase, putative,adenosine monophosphate deaminase-like protein 0.1201 0.8855 0.8016
Loa Loa (eye worm) hypothetical protein 0.0695 0.4648 0.4648
Trypanosoma brucei AMP deaminase, putative 0.1201 0.8855 0.5
Entamoeba histolytica adenosine deaminase, putative 0.1339 1 1
Trypanosoma brucei adenosine monophosphate deaminase, putative 0.1201 0.8855 0.5
Leishmania major AMP deaminase, putative 0.1201 0.8855 0.8016
Trichomonas vaginalis adenosine deaminase, putative 0.1339 1 0.5
Mycobacterium leprae Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) 0.1339 1 0.5
Leishmania major AMP deaminase, putative,amp deaminase-like protein 0.1201 0.8855 0.8016
Onchocerca volvulus AMP deaminase 2 homolog 0.1201 0.8855 0.8855
Loa Loa (eye worm) hypothetical protein 0.0557 0.3503 0.3503
Echinococcus granulosus adenosine deaminase 0.1339 1 1
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0456 0.267 0.267
Echinococcus multilocularis adenosine deaminase 0.1339 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.074 uM Inhibition of DPP4 ChEMBL. 16332437
IC50 (binding) = 0.074 uM Inhibition of DPP4 ChEMBL. 16332437
IC50 (binding) = 6.1 uM Inhibition of QPP ChEMBL. 16332437
IC50 (binding) = 6.1 uM Inhibition of QPP ChEMBL. 16332437
IC50 (binding) > 100 uM Inhibition of DPP9 ChEMBL. 16332437
IC50 (binding) > 100 uM Inhibition of DPP8 ChEMBL. 16332437
IC50 (binding) > 100 uM Inhibition of DPP9 ChEMBL. 16332437
IC50 (binding) > 100 uM Inhibition of DPP8 ChEMBL. 16332437

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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