Detailed information for compound 1718545

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 345.394 | Formula: C21H19N3O2
  • H donors: 0 H acceptors: 3 LogP: 2.22 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#C[C@@H]1CCCN1C(=O)c1cccc2c1C(=O)N(C2)Cc1ccccc1
  • InChi: 1S/C21H19N3O2/c22-12-17-9-5-11-24(17)20(25)18-10-4-8-16-14-23(21(26)19(16)18)13-15-6-2-1-3-7-15/h1-4,6-8,10,17H,5,9,11,13-14H2/t17-/m0/s1
  • InChiKey: AUHQVJXPKRFCST-KRWDZBQOSA-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
Homo sapiens 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 major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 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
Schistosoma japonicum ko:K01322 prolyl oligopeptidase [EC3.4.21.26], putative Get druggable targets OG5_129295 All targets in OG5_129295
Trypanosoma congolense prolyl endopeptidase Get druggable targets OG5_129295 All targets in OG5_129295
Toxoplasma gondii 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
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 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 infantum prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, 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
Leishmania donovani prolyl endopeptidase 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
Onchocerca volvulus Prolyl endopeptidase homolog 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
Schistosoma mansoni prolyl oligopeptidase (S09 family) 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 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 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
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0911 0.5831 1
Loa Loa (eye worm) hypothetical protein 0.0775 0.49 0.4542
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0063 0 0.5
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0063 0 0.5
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0158 0.0655 0.0655
Trypanosoma brucei prolyl endopeptidase 0.0158 0.0655 0.0655
Trypanosoma cruzi prolyl endopeptidase 0.0158 0.0655 0.0655
Leishmania major C-8 sterol isomerase-like protein 0.1517 1 1
Echinococcus multilocularis vesicular acetylcholine transporter 0.0911 0.5831 1
Trypanosoma cruzi C-8 sterol isomerase, putative 0.1517 1 1
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0142 0.0541 1
Toxoplasma gondii prolyl endopeptidase 0.0158 0.0655 0.5
Schistosoma mansoni vesicular acetylcholine transporter 0.0911 0.5831 1
Echinococcus granulosus vesicular acetylcholine transporter 0.0911 0.5831 1
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0911 0.5831 0.5539
Loa Loa (eye worm) hypothetical protein 0.1517 1 1
Trypanosoma brucei C-8 sterol isomerase, putative 0.1517 1 1
Brugia malayi vesicular acetylcholine transporter unc-17 0.0911 0.5831 0.5539

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 45 nM Inhibition of POP in human HCEC cell extracts using Cbz-Gly-Pro-AMC substrate incubated for 30 mins by fluorimetric assay ChEMBL. 22765237
IC50 (binding) = 45 nM Inhibition of POP in human LNZ308 cell extracts using Cbz-Gly-Pro-AMC substrate incubated for 30 mins by fluorimetric assay ChEMBL. 22765237
IC50 (binding) = 45 nM Inhibition of POP in human LN229 cell extracts using Cbz-Gly-Pro-AMC substrate incubated for 30 mins by fluorimetric assay ChEMBL. 22765237
IC50 (binding) < 50 nM Inhibition at human recombinant POP ChEMBL. 22765237
IC50 (binding) = 81 nM Inhibition of POP in human LN18 cell extracts using Cbz-Gly-Pro-AMC substrate incubated for 30 mins by fluorimetric assay ChEMBL. 22765237
IC50 (binding) = 200 nM Inhibition of POP in intact human LNZ308 cells using Cbz-Gly-Pro-AMC substrate incubated for 30 mins by fluorimetric assay ChEMBL. 22765237
IC50 (binding) = 300 nM Inhibition of POP in intact human LN18 cells using Cbz-Gly-Pro-AMC substrate incubated for 30 mins by fluorimetric assay ChEMBL. 22765237
IC50 (binding) = 450 nM Inhibition of POP in intact human LN229 cells using Cbz-Gly-Pro-AMC substrate incubated for 30 mins by fluorimetric assay ChEMBL. 22765237
IC50 (binding) = 500 nM Inhibition of POP in intact human HCEC cells using Cbz-Gly-Pro-AMC substrate incubated for 30 mins by fluorimetric assay ChEMBL. 22765237
IC50 (binding) > 100 uM Inhibition at human recombinant FAPalpha ChEMBL. 22765237
Inhibition (binding) Inhibition DPP4 in human LNZ308 cell extracts using Gly-Pro-AMC substrate at 100 uM incubated for 30 mins by fluorimetric assay ChEMBL. 22765237
Inhibition (binding) Inhibition DPP4 in human LN229 cell extracts using Gly-Pro-AMC substrate at 100 uM incubated for 30 mins by fluorimetric assay ChEMBL. 22765237
Inhibition (binding) Inhibition DPP4 in human LN18 cell extracts using Gly-Pro-AMC substrate at 100 uM incubated for 30 mins by fluorimetric assay ChEMBL. 22765237
Inhibition (binding) Inhibition DPP4 in human HCEC cell extracts using Gly-Pro-AMC substrate at 100 uM incubated for 30 mins by fluorimetric assay ChEMBL. 22765237
Inhibition (binding) = 28 % Inhibition at human recombinant FAPalpha at 100 uM ChEMBL. 22765237
Inhibition (binding) > 90 % Inhibition of POP in intact human HCEC cells using Cbz-Gly-Pro-AMC substrate at 20 uM incubated for 30 mins by fluorimetric assay ChEMBL. 22765237
Inhibition (binding) > 90 % Inhibition of POP in intact human LNZ308 cells using Cbz-Gly-Pro-AMC substrate at 20 uM incubated for 30 mins by fluorimetric assay ChEMBL. 22765237
Inhibition (binding) > 90 % Inhibition of POP in intact human LN229 cells using Cbz-Gly-Pro-AMC substrate at 20 uM incubated for 30 mins by fluorimetric assay ChEMBL. 22765237
Inhibition (binding) > 90 % Inhibition of POP in intact human LN18 cells using Cbz-Gly-Pro-AMC substrate at 20 uM incubated for 30 mins by fluorimetric assay ChEMBL. 22765237
Inhibition (binding) > 90 % Inhibition of POP in human HCEC cell extracts using Cbz-Gly-Pro-AMC substrate at 20 uM incubated for 30 mins by fluorimetric assay ChEMBL. 22765237
Inhibition (binding) > 90 % Inhibition of POP in human LNZ308 cell extracts using Cbz-Gly-Pro-AMC substrate at 20 uM incubated for 30 mins by fluorimetric assay ChEMBL. 22765237
Inhibition (binding) > 90 % Inhibition of POP in human LN229 cell extracts using Cbz-Gly-Pro-AMC substrate at 20 uM incubated for 30 mins by fluorimetric assay ChEMBL. 22765237
Inhibition (binding) > 90 % Inhibition of POP in human LN18 cell extracts using Cbz-Gly-Pro-AMC substrate at 20 uM incubated for 30 mins by fluorimetric assay ChEMBL. 22765237
Inhibition (binding) = 93 % Inhibition at human recombinant POP at 2 uM ChEMBL. 22765237
Ki (binding) = 0.023 uM Inhibition of human POP expressed in Escherichia coli BL21 pre-incubated for 30 mins before ZGP-pNA substrate addition ChEMBL. 26619267

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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