Detailed information for compound 1773216

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 476.571 | Formula: C26H32N6O3
  • H donors: 1 H acceptors: 4 LogP: 3.19 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=CCn1c(nc2c1c(=O)n(c(=O)n2C)CC(=O)c1ccccc1)N1CC2C(C1)CCCN2)C
  • InChi: 1S/C26H32N6O3/c1-17(2)11-13-31-22-23(28-25(31)30-14-19-10-7-12-27-20(19)15-30)29(3)26(35)32(24(22)34)16-21(33)18-8-5-4-6-9-18/h4-6,8-9,11,19-20,27H,7,10,12-16H2,1-3H3
  • InChiKey: QACNBVKYHZLWBU-UHFFFAOYSA-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 Dipeptidyl peptidase IV Starlite/ChEMBL References
Homo sapiens dipeptidyl-peptidase 4 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 granulosus dipeptidyl aminopeptidaseprotein 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
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) Get druggable targets OG5_128614 All targets in OG5_128614
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog Get druggable targets OG5_128614 All targets in OG5_128614
Brugia malayi prolyl oligopeptidase family protein Get druggable targets OG5_128614 All targets in OG5_128614
Schistosoma japonicum ko:K01278 dipeptidyl-peptidase 4, putative Get druggable targets OG5_128614 All targets in OG5_128614
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus Dipeptidyl peptidase 9 Dipeptidyl peptidase IV   766 aa 661 aa 26.3 %
Echinococcus multilocularis Dipeptidyl peptidase 9 Dipeptidyl peptidase IV   766 aa 614 aa 25.2 %
Onchocerca volvulus Dipeptidyl peptidase IV   766 aa 799 aa 30.3 %
Onchocerca volvulus Dipeptidyl peptidase IV   766 aa 646 aa 26.9 %
Dictyostelium discoideum hypothetical protein Dipeptidyl peptidase IV   766 aa 672 aa 25.6 %
Candida albicans dipeptidyl aminopeptidase similar to S. cerevisiae STE13 (YOR219C) involved in maturation of alpha-factor Dipeptidyl peptidase IV   766 aa 807 aa 25.4 %
Candida albicans dipeptidyl aminopeptidase similar to S. cerevisiae STE13 (YOR219C) involved in maturation of alpha-factor Dipeptidyl peptidase IV   766 aa 807 aa 25.4 %
Leishmania braziliensis dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B Dipeptidyl peptidase IV   766 aa 706 aa 24.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0635 1 0.5
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0635 1 1
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0635 1 0.5
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0635 1 0.5
Plasmodium vivax RNA helicase-1, putative 0.0635 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0635 1 1
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0635 1 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0635 1 0.5
Treponema pallidum ATP-dependent RNA helicase 0.0635 1 0.5
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0635 1 1
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0635 1 1
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0635 1 1
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0635 1 0.5
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0635 1 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0635 1 0.5
Leishmania major eukaryotic initiation factor 4a, putative 0.0635 1 0.5
Plasmodium falciparum eukaryotic initiation factor 4A 0.0635 1 0.5
Leishmania major eukaryotic initiation factor 4a, putative 0.0635 1 0.5
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0635 1 1
Echinococcus granulosus eukaryotic initiation factor 4A 0.0635 1 1
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0635 1 1
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0635 1 0.5
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0635 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 269 nM Inhibition of porcine DPP4 assessed as residual enzyme activity using H-Gly-Pro-AMC as substrate by fluorescence assay ChEMBL. 24900744
Activity (binding) = 1640 nM Inhibition of human DPP4 assessed as residual enzyme activity using H-Gly-Pro-AMC as substrate by fluorescence assay ChEMBL. 24900744
IC50 (binding) = 0.048 nM Inhibition of porcine DPP4 ChEMBL. 24900744
IC50 (binding) = 0.269 nM Inhibition of porcine DPP4 using H-Gly-Pro-AMC as substrate by fluorescence assay ChEMBL. 24900744
IC50 (binding) = 1.6 nM Inhibition of human DPP4 using H-Gly-Pro-AMC as substrate by fluorescence assay ChEMBL. 24900744

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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