Detailed information for compound 1714413

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 457.567 | Formula: C27H31N5O2
  • H donors: 0 H acceptors: 4 LogP: 3.25 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1C[C@H](C[C@H]1C(=O)N1CCCC1)n1nnc(c1)c1ccccc1)CCCc1ccccc1
  • InChi: 1S/C27H31N5O2/c33-26(15-9-12-21-10-3-1-4-11-21)31-19-23(18-25(31)27(34)30-16-7-8-17-30)32-20-24(28-29-32)22-13-5-2-6-14-22/h1-6,10-11,13-14,20,23,25H,7-9,12,15-19H2/t23-,25-/m0/s1
  • InChiKey: XEMPWSHBHVUNIX-ZCYQVOJMSA-N  


Substructure search Similarity search

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 mexicana prolyl oligopeptidase, putative 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
Trypanosoma congolense prolyl endopeptidase 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
Schistosoma japonicum ko:K01322 prolyl oligopeptidase [EC3.4.21.26], 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
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative Get druggable targets OG5_129295 All targets in OG5_129295
Leishmania donovani 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
Echinococcus granulosus 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
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 japonicum Prolyl endopeptidase, putative 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
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
Trypanosoma cruzi oligopeptidase b Prolyl endopeptidase   710 aa 719 aa 25.6 %
Leishmania mexicana oligopeptidase b,serine peptidase, clan SC, family S9A-like protein Prolyl endopeptidase   710 aa 720 aa 24.7 %
Onchocerca volvulus Prolyl endopeptidase   710 aa 722 aa 47.6 %
Trypanosoma brucei oligopeptidase b Prolyl endopeptidase   710 aa 630 aa 26.3 %
Trypanosoma cruzi oligopeptidase b Prolyl endopeptidase   710 aa 719 aa 25.6 %
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) Prolyl endopeptidase   710 aa 741 aa 25.6 %
Trypanosoma brucei gambiense oligopeptidase B, putative Prolyl endopeptidase   710 aa 629 aa 26.4 %
Leishmania major oligopeptidase b Prolyl endopeptidase   710 aa 743 aa 24.9 %
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 %
Trypanosoma congolense oligopeptidase b Prolyl endopeptidase   710 aa 589 aa 27.8 %
Leishmania infantum oligopeptidase b;with=GeneDB:LmjF09.0770 Prolyl endopeptidase   710 aa 743 aa 24.4 %
Leishmania braziliensis oligopeptidase b;with=GeneDB:LmjF09.0770 Prolyl endopeptidase   710 aa 608 aa 26.0 %
Dictyostelium discoideum oligopeptidase B Prolyl endopeptidase   710 aa 735 aa 23.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi carnitine O-acetyltransferase, putative 0.02 0.0553 0.0448
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.109 0.4605 1
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.02 0.0553 1
Toxoplasma gondii prolyl endopeptidase 0.0158 0.0363 0.5
Leishmania major carnitine palmitoyltransferase-like protein 0.02 0.0553 0.0448
Loa Loa (eye worm) hypothetical protein 0.02 0.0553 0.0553
Brugia malayi prolyl oligopeptidase family protein 0.0158 0.0363 0.0363
Trypanosoma brucei carnitine O-palmitoyltransferase, putative 0.02 0.0553 1
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.109 0.4605 1
Trypanosoma cruzi hypothetical protein, conserved 0.02 0.0553 0.0448
Onchocerca volvulus 0.02 0.0553 1
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.109 0.4605 1
Loa Loa (eye worm) hypothetical protein 0.0158 0.0363 0.0363
Echinococcus granulosus metabotropic glutamate receptor 5 0.0595 0.2353 0.5109
Loa Loa (eye worm) glutamate receptor 0.019 0.0509 0.0509
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.109 0.4605 1
Brugia malayi Choline O-acetyltransferase 0.02 0.0553 0.0553
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0405 0.1487 0.3228
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0595 0.2353 0.5109
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.02 0.0553 0.0553
Schistosoma mansoni metabotropic glutamate receptor 0.0405 0.1487 0.6929
Onchocerca volvulus 0.02 0.0553 1
Loa Loa (eye worm) hypothetical protein 0.0595 0.2353 0.2353
Schistosoma mansoni metabotropic glutamate receptor 0.0236 0.0716 0.3335
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.02 0.0553 0.0553
Trypanosoma cruzi hypothetical protein, conserved 0.02 0.0553 0.0448
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.02 0.0553 0.0448
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.02 0.0553 1
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.02 0.0553 0.0553
Trypanosoma cruzi hypothetical protein, conserved 0.02 0.0553 0.0448
Schistosoma mansoni choline o-acyltransferase 0.02 0.0553 0.2577
Trypanosoma brucei hypothetical protein, conserved 0.02 0.0553 1
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.02 0.0553 0.12
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.055 0.2146 1
Brugia malayi metabotropic glutamate receptor type 2 0.0236 0.0716 0.0716
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0124 0.0207 0.0207
Trypanosoma brucei carnitine O-acetyltransferase, putative 0.02 0.0553 1
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.02 0.0553 0.12
Brugia malayi Choline O-acetyltransferase 0.02 0.0553 0.0553
Loa Loa (eye worm) hypothetical protein 0.0124 0.0207 0.0207
Onchocerca volvulus 0.02 0.0553 1
Brugia malayi Metabotropic glutamate receptor precursor. 0.0483 0.1844 0.1844
Loa Loa (eye worm) hypothetical protein 0.2275 1 1
Leishmania major carnitine/choline acetyltransferase, putative 0.02 0.0553 0.0448
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0158 0.0363 0.169
Trypanosoma cruzi hypothetical protein, conserved 0.02 0.0553 0.0448
Onchocerca volvulus 0.02 0.0553 1
Echinococcus granulosus choline O acetyltransferase 0.02 0.0553 0.12
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.02 0.0553 0.0553
Trypanosoma cruzi hypothetical protein, conserved 0.02 0.0553 0.0448
Brugia malayi Receptor family ligand binding region containing protein 0.0124 0.0207 0.0207
Trypanosoma cruzi choline/carnitine O-acetyltransferase, putative 0.02 0.0553 0.0448
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.109 0.4605 1
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0438 0.1637 0.1637
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0124 0.0207 0.0207
Echinococcus multilocularis prolyl endopeptidase 0.0158 0.0363 0.0787
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.02 0.0553 0.0448
Echinococcus granulosus prolyl endopeptidase 0.0158 0.0363 0.0787
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0142 0.0287 0.5
Schistosoma mansoni choline o-acyltransferase 0.02 0.0553 0.2577
Echinococcus granulosus metabotropic glutamate receptor 2 0.0405 0.1487 0.3228
Echinococcus multilocularis choline O acetyltransferase 0.02 0.0553 0.12
Loa Loa (eye worm) glutamate receptor 0.0483 0.1844 0.1844
Trypanosoma cruzi carnitine O-palmitoyltransferase II, putative 0.02 0.0553 0.0448
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0158 0.0363 0.169
Loa Loa (eye worm) choline O-acetyltransferase 0.02 0.0553 0.0553
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.02 0.0553 0.0448
Onchocerca volvulus Prolyl endopeptidase homolog 0.0158 0.0363 0.6558

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) 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
IC50 (binding) = 0.17 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

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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