Detailed information for compound 349674

Basic information

Technical information
  • TDR Targets ID: 349674
  • Name: 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethy l]amino]-N-phenethylpropanamide
  • MW: 328.409 | Formula: C18H24N4O2
  • H donors: 2 H acceptors: 3 LogP: 0.84 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#C[C@@H]1CCCN1C(=O)CNCCC(=O)NCCc1ccccc1
  • InChi: 1S/C18H24N4O2/c19-13-16-7-4-12-22(16)18(24)14-20-10-9-17(23)21-11-8-15-5-2-1-3-6-15/h1-3,5-6,16,20H,4,7-12,14H2,(H,21,23)/t16-/m0/s1
  • InChiKey: HBNLROSMYAVTTQ-INIZCTEOSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxo-ethyl]amino]-N-phenethyl-propanamide
  • 3-[[2-[(2S)-2-cyano-1-pyrrolidinyl]-2-oxoethyl]amino]-N-phenethylpropanamide
  • 3-[[2-[(2S)-2-cyanopyrrolidino]-2-keto-ethyl]amino]-N-phenethyl-propionamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens dipeptidyl-peptidase 4 Starlite/ChEMBL References
Homo sapiens dipeptidyl-peptidase 8 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 multilocularis dipeptidyl aminopeptidaseprotein 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
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
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 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
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
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 cruzi dipeptidyl-peptidase 8-like serine peptidase 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
Schistosoma japonicum ko:K08656 dipeptidyl-peptidase 9, putative 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
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 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 gambiense dipeptidyl-peptidase 8-like serine protease 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
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
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 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 multilocularis Dipeptidyl peptidase 9 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
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) IMP dehydrogenase 1 0.0317 1 1
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.0317 1 1
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0317 1 1
Toxoplasma gondii IMP dehydrogenas 0.0317 1 1
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena 0.0166 0.1873 0.0954
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.0317 1 1
Trypanosoma cruzi GMP reductase 0.0317 1 1
Trypanosoma brucei GMP reductase 0.0317 1 1
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.028 0.7997 0.6591
Brugia malayi prolyl oligopeptidase family protein 0.0208 0.4124 0.4124
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.0298 0.8984 0.5
Trypanosoma cruzi GMP reductase 0.0317 1 1
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 0.0317 1 1
Loa Loa (eye worm) prolyl oligopeptidase 0.028 0.7997 0.7997
Leishmania major inosine-5-monophosphate dehydrogenase 0.0317 1 1
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0317 1 1
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.028 0.7997 0.6591
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0317 1 1
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.028 0.7997 1
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0317 1 1
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.0317 1 1
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.0317 1 1
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.028 0.7997 0.6591
Leishmania major guanosine monophosphate reductase 0.0317 1 1
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 0.0317 1 1
Brugia malayi prolyl oligopeptidase family protein 0.028 0.7997 0.7997
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.0317 1 0.5
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0298 0.8984 0.8869
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.0298 0.8984 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 564 nM Inhibitory activity against DPP4 ChEMBL. 16392822
IC50 (binding) = 564 nM Inhibitory activity against DPP4 ChEMBL. 16392822
IC50 (binding) = 2592 nM Inhibitory activity against DPP8 ChEMBL. 16392822
IC50 (binding) = 2592 nM Inhibitory activity against DPP8 ChEMBL. 16392822
IC50 (binding) = 20720 nM Inhibitory activity against DPP2 ChEMBL. 16392822
IC50 (binding) = 20720 nM Inhibitory activity against DPP2 ChEMBL. 16392822
IC50 (binding) = 0.564 uM In vitro inhibition of DPP-4 ChEMBL. 17194587
IC50 (binding) = 0.564 uM In vitro inhibition of DPP-4 ChEMBL. 17194587
IC50 (binding) = 2.592 uM In vitro inhibition of DPP-8 ChEMBL. 17194587
IC50 (binding) = 2.592 uM In vitro inhibition of DPP-8 ChEMBL. 17194587
IC50 (binding) > 20 uM In vitro inhibition of DPP-II ChEMBL. 17194587
IC50 (binding) > 20 uM In vitro inhibition of FAP, seprase ChEMBL. 17194587
IC50 (binding) > 20 uM In vitro inhibition of DPP-II ChEMBL. 17194587
IC50 (binding) > 20 uM In vitro inhibition of FAP, seprase ChEMBL. 17194587

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

2 literature references were collected for this gene.

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