Detailed information for compound 1107268

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 301.34 | Formula: C16H19N3O3
  • H donors: 1 H acceptors: 3 LogP: 1.68 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#C[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C
  • InChi: 1S/C16H19N3O3/c1-12(15(20)19-9-5-8-14(19)10-17)18-16(21)22-11-13-6-3-2-4-7-13/h2-4,6-7,12,14H,5,8-9,11H2,1H3,(H,18,21)/t12-,14-/m0/s1
  • InChiKey: AHUJWMNUJZYLEX-JSGCOSHPSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens prolyl endopeptidase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129295 All targets in OG5_129295
Neospora caninum Prolyl oligopeptidase (EC 3.4.21.26) (Precursor), related Get druggable targets OG5_129295 All targets in OG5_129295
Trypanosoma cruzi prolyl endopeptidase Get druggable targets OG5_129295 All targets in OG5_129295
Leishmania donovani prolyl endopeptidase Get druggable targets OG5_129295 All targets in OG5_129295
Echinococcus multilocularis prolyl endopeptidase Get druggable targets OG5_129295 All targets in OG5_129295
Schistosoma japonicum Prolyl endopeptidase, putative Get druggable targets OG5_129295 All targets in OG5_129295
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative Get druggable targets OG5_129295 All targets in OG5_129295
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) Get druggable targets OG5_129295 All targets in OG5_129295
Schistosoma mansoni prolyl oligopeptidase (S09 family) Get druggable targets OG5_129295 All targets in OG5_129295
Schistosoma mansoni prolyl oligopeptidase (S09 family) Get druggable targets OG5_129295 All targets in OG5_129295
Leishmania infantum prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative Get druggable targets OG5_129295 All targets in OG5_129295
Trypanosoma brucei prolyl endopeptidase Get druggable targets OG5_129295 All targets in OG5_129295
Leishmania mexicana prolyl oligopeptidase, putative Get druggable targets OG5_129295 All targets in OG5_129295
Toxoplasma gondii prolyl endopeptidase Get druggable targets OG5_129295 All targets in OG5_129295
Trypanosoma brucei gambiense prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative Get druggable targets OG5_129295 All targets in OG5_129295
Echinococcus granulosus prolyl endopeptidase Get druggable targets OG5_129295 All targets in OG5_129295
Brugia malayi prolyl oligopeptidase family protein Get druggable targets OG5_129295 All targets in OG5_129295
Schistosoma japonicum ko:K01322 prolyl oligopeptidase [EC3.4.21.26], putative Get druggable targets OG5_129295 All targets in OG5_129295
Onchocerca volvulus Prolyl endopeptidase homolog Get druggable targets OG5_129295 All targets in OG5_129295
Trypanosoma congolense prolyl endopeptidase Get druggable targets OG5_129295 All targets in OG5_129295
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei oligopeptidase b prolyl endopeptidase 710 aa 630 aa 27.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.026 0.2148 0.1237
Loa Loa (eye worm) hypothetical protein 0.0385 0.3517 0.2764
Trypanosoma brucei prolyl endopeptidase 0.0158 0.104 0.2957
Echinococcus granulosus survival motor neuron protein 1 0.026 0.2148 0.1237
Onchocerca volvulus Fxna peptidase homolog 0.0385 0.3517 0.2764
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0385 0.3517 0.2764
Brugia malayi leucyl aminopeptidase 0.0385 0.3517 0.2764
Toxoplasma gondii hypothetical protein 0.0385 0.3517 1
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.0385 0.3517 0.2764
Loa Loa (eye worm) hypothetical protein 0.0979 1 1
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0385 0.3517 0.2764
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0385 0.3517 0.2764
Schistosoma mansoni nicalin (M28 family) 0.0385 0.3517 0.2764
Mycobacterium tuberculosis Probable lipoprotein aminopeptidase LpqL 0.0385 0.3517 1
Trypanosoma cruzi prolyl endopeptidase 0.0158 0.104 0.2957
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0142 0.0859 0.2442
Trichomonas vaginalis conserved hypothetical protein 0.0385 0.3517 0.5
Leishmania major glutaminyl cyclase, putative 0.0385 0.3517 1
Trypanosoma cruzi glutaminyl cyclase, putative 0.0385 0.3517 1
Brugia malayi FXNA 0.0385 0.3517 0.2764
Onchocerca volvulus Fxna peptidase homolog 0.0385 0.3517 0.2764
Mycobacterium ulcerans hypothetical protein 0.0385 0.3517 1
Mycobacterium ulcerans lipoprotein aminopeptidase LpqL 0.0385 0.3517 1
Trypanosoma brucei glutaminyl cyclase, putative 0.0385 0.3517 1
Loa Loa (eye worm) hypothetical protein 0.0385 0.3517 0.2764
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0158 0.104 0.2957
Echinococcus granulosus glutaminyl peptide cyclotransferase 0.0979 1 1
Loa Loa (eye worm) hypothetical protein 0.0385 0.3517 0.2764
Mycobacterium tuberculosis Conserved protein 0.0385 0.3517 1
Onchocerca volvulus 0.0385 0.3517 0.2764
Leishmania major hypothetical protein, conserved 0.0385 0.3517 1
Toxoplasma gondii peptidase, M28 family protein 0.0385 0.3517 1
Schistosoma mansoni glutaminyl-peptide cyclotransferase-related 0.0385 0.3517 0.2764
Onchocerca volvulus Fxna peptidase homolog 0.0385 0.3517 0.2764
Onchocerca volvulus Glutaminyl cyclase homolog 0.0979 1 1
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.0385 0.3517 0.2764
Trichomonas vaginalis Clan MH, family M28, aminopeptidase S-like metallopeptidase 0.0385 0.3517 0.5
Schistosoma mansoni Fxna peptidase (M28 family) 0.0385 0.3517 0.2764
Brugia malayi hypothetical protein 0.026 0.2148 0.1237
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.0385 0.3517 0.2764
Brugia malayi nicalin 0.0385 0.3517 0.2764
Trichomonas vaginalis conserved hypothetical protein 0.0385 0.3517 0.5
Schistosoma mansoni glutaminyl cyclase (M28 family) 0.0979 1 1
Loa Loa (eye worm) leucyl aminopeptidase 0.0385 0.3517 0.2764
Echinococcus multilocularis glutaminyl peptide cyclotransferase 0.0979 1 1
Echinococcus multilocularis survival motor neuron protein 1 0.026 0.2148 0.1237
Trichomonas vaginalis conserved hypothetical protein 0.0385 0.3517 0.5
Trypanosoma cruzi glutaminyl cyclase, putative 0.0385 0.3517 1
Loa Loa (eye worm) hypothetical protein 0.0385 0.3517 0.2764
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0063 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3 nM Inhibition of prolyl oligopeptidase in human LN229 cell extracts assessed as blockade of Z-Gly-Pro-AMC substrate hydrolysis by fluorimetric assay ChEMBL. 19888757
IC50 (binding) = 5 nM Inhibition of prolyl oligopeptidase in human LNZ308 cell extracts assessed as blockade of Z-Gly-Pro-AMC substrate hydrolysis by fluorimetric assay ChEMBL. 19888757
IC50 (binding) = 7 nM Inhibition of prolyl oligopeptidase in human HCEC cell extracts assessed as blockade of Z-Gly-Pro-AMC substrate hydrolysis by fluorimetric assay ChEMBL. 19888757
IC50 (binding) = 20 nM Inhibition of prolyl oligopeptidase in intact human HCEC cells assessed as blockade of Z-Gly-Pro-AMC substrate hydrolysis by fluorimetric assay ChEMBL. 19888757
IC50 (binding) = 28 nM Inhibition of prolyl oligopeptidase in intact human LN229 cells assessed as blockade of Z-Gly-Pro-AMC substrate hydrolysis by fluorimetric assay ChEMBL. 19888757
IC50 (binding) = 29 nM Inhibition of prolyl oligopeptidase in intact human LNZ308 cells assessed as blockade of Z-Gly-Pro-AMC substrate hydrolysis by fluorimetric assay ChEMBL. 19888757
Inhibition (binding) Inhibition of DPP4 in human fibroblast extracts assessed as blockade of Gly-Pro-AMC substrate hydrolysis at 100 uM by fluorimetric assay ChEMBL. 19888757
Inhibition (binding) Inhibition of DPP4 in intact human fibroblasts assessed as blockade of Gly-Pro-AMC substrate hydrolysis at 100 uM by fluorimetric assay ChEMBL. 19888757
Inhibition (binding) Inhibition of DPP4 in human astrocyte derived cell extracts assessed as blockade of Gly-Pro-AMC substrate hydrolysis at 100 uM by fluorimetric assay ChEMBL. 19888757
Inhibition (binding) Inhibition of DPP4 in intact human brain derived endothelial cells assessed as blockade of Gly-Pro-AMC substrate hydrolysis at 100 uM by fluorimetric assay ChEMBL. 19888757
Inhibition (binding) Inhibition of DPP4 in intact human astrocyte derived cells assessed as blockade of Gly-Pro-AMC substrate hydrolysis at 100 uM by fluorimetric assay ChEMBL. 19888757
Inhibition (binding) Inhibition of DPP4 in human brain derived endothelial cell extracts assessed as blockade of Gly-Pro-AMC substrate hydrolysis at 100 uM by fluorimetric assay ChEMBL. 19888757
Inhibition (binding) > 90 % Inhibition of prolyl oligopeptidase in human astrocyte derived cell extracts assessed as blockade of Z-Gly-Pro-AMC substrate hydrolysis at 20 uM by fluorimetric assay ChEMBL. 19888757
Inhibition (binding) > 90 % Inhibition of prolyl oligopeptidase in human brain derived endothelial cell extracts assessed as blockade of Z-Gly-Pro-AMC substrate hydrolysis at 20 uM by fluorimetric assay ChEMBL. 19888757
Inhibition (binding) > 90 % Inhibition of prolyl oligopeptidase in human fibroblast extracts assessed as blockade of Z-Gly-Pro-AMC substrate hydrolysis at 20 uM by fluorimetric assay ChEMBL. 19888757
Inhibition (binding) > 90 % Inhibition of prolyl oligopeptidase in intact human astrocyte derived cells assessed as blockade of Z-Gly-Pro-AMC substrate hydrolysis at 20 uM by fluorimetric assay ChEMBL. 19888757
Inhibition (binding) > 90 % Inhibition of prolyl oligopeptidase in intact human brain derived endothelial cells assessed as blockade of Z-Gly-Pro-AMC substrate hydrolysis at 20 uM by fluorimetric assay ChEMBL. 19888757
Inhibition (binding) > 90 % Inhibition of prolyl oligopeptidase in intact human fibroblasts assessed as blockade of Z-Gly-Pro-AMC substrate hydrolysis at 20 uM by fluorimetric assay ChEMBL. 19888757

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.