Detailed information for compound 1718640

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 421.535 | Formula: C24H31N5O2
  • H donors: 0 H acceptors: 4 LogP: 2.16 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1C[C@H](C[C@H]1C(=O)N1CCCC1)n1nnc(c1)C1CC1)CCCc1ccccc1
  • InChi: 1S/C24H31N5O2/c30-23(10-6-9-18-7-2-1-3-8-18)28-16-20(29-17-21(25-26-29)19-11-12-19)15-22(28)24(31)27-13-4-5-14-27/h1-3,7-8,17,19-20,22H,4-6,9-16H2/t20-,22-/m0/s1
  • InChiKey: VBMSSHPBPUWMQA-UNMCSNQZSA-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
Sus scrofa Prolyl endopeptidase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Onchocerca volvulus Prolyl endopeptidase homolog 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
Trypanosoma congolense 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
Brugia malayi prolyl oligopeptidase family protein Get druggable targets OG5_129295 All targets in OG5_129295
Echinococcus multilocularis prolyl endopeptidase Get druggable targets OG5_129295 All targets in OG5_129295
Echinococcus granulosus prolyl endopeptidase Get druggable targets OG5_129295 All targets in OG5_129295
Trypanosoma cruzi prolyl endopeptidase Get druggable targets OG5_129295 All targets in OG5_129295
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129295 All targets in OG5_129295
Leishmania donovani prolyl endopeptidase 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
Neospora caninum Prolyl oligopeptidase (EC 3.4.21.26) (Precursor), related 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
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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Dictyostelium discoideum oligopeptidase B Prolyl endopeptidase   710 aa 735 aa 23.7 %
Leishmania braziliensis oligopeptidase b;with=GeneDB:LmjF09.0770 Prolyl endopeptidase   710 aa 608 aa 26.0 %
Leishmania major oligopeptidase b Prolyl endopeptidase   710 aa 743 aa 24.9 %
Trypanosoma brucei gambiense oligopeptidase B, putative Prolyl endopeptidase   710 aa 629 aa 26.4 %
Leishmania infantum oligopeptidase b;with=GeneDB:LmjF09.0770 Prolyl endopeptidase   710 aa 743 aa 24.4 %
Trypanosoma congolense oligopeptidase b Prolyl endopeptidase   710 aa 589 aa 27.8 %
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB Prolyl endopeptidase   710 aa 714 aa 26.5 %
Leishmania donovani oligopeptidase b Prolyl endopeptidase   710 aa 743 aa 24.4 %
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) Prolyl endopeptidase   710 aa 741 aa 25.6 %
Leishmania mexicana oligopeptidase b,serine peptidase, clan SC, family S9A-like protein Prolyl endopeptidase   710 aa 720 aa 24.7 %
Trypanosoma cruzi oligopeptidase b Prolyl endopeptidase   710 aa 719 aa 25.6 %
Trypanosoma cruzi oligopeptidase b Prolyl endopeptidase   710 aa 719 aa 25.6 %
Onchocerca volvulus Prolyl endopeptidase   710 aa 722 aa 47.6 %
Trypanosoma brucei oligopeptidase b Prolyl endopeptidase   710 aa 630 aa 26.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) glutamate receptor 0.0123 0.1406 0.1406
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0356 0.9035 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0158 0.2557 0.028
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0385 1 1
Brugia malayi metabotropic glutamate receptor type 2 0.0152 0.2371 0.3107
Onchocerca volvulus Prolyl endopeptidase homolog 0.0158 0.2557 0.5
Toxoplasma gondii prolyl endopeptidase 0.0158 0.2557 0.5
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0262 0.5964 0.4578
Brugia malayi Metabotropic glutamate receptor precursor. 0.0313 0.7629 1
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0158 0.2557 0.5
Trypanosoma cruzi prolyl endopeptidase 0.0158 0.2557 0.5
Trypanosoma brucei prolyl endopeptidase 0.0158 0.2557 0.5
Brugia malayi prolyl oligopeptidase family protein 0.0158 0.2557 0.3352
Echinococcus granulosus metabotropic glutamate receptor 2 0.0262 0.5964 0.4578
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0158 0.2557 0.028
Loa Loa (eye worm) hypothetical protein 0.0158 0.2557 0.2557
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0283 0.6665 0.8736
Loa Loa (eye worm) glutamate receptor 0.0313 0.7629 0.7629
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0142 0.2013 0.5
Loa Loa (eye worm) hypothetical protein 0.0385 1 1
Schistosoma mansoni metabotropic glutamate receptor 0.0262 0.5964 0.5392

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.039 uM Inhibition of pig PREP expressed in Escherichia coli using Z-Gly-Pro-p-nitroanilide substrate ChEMBL. 23121075
IC50 (binding) > 100 uM Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique ChEMBL. 23121075
IC50 (binding) > 100 uM Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique ChEMBL. 23121075
IC50 (binding) > 100 uM Inhibition of mouse recombinant FAP expressed in HEK293 cells assessed as pNA release from Ala-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique ChEMBL. 23121075

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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