Detailed information for compound 1756876

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 441.528 | Formula: C25H27N7O
  • H donors: 1 H acceptors: 3 LogP: 1.52 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC#CCn1c(nc2c(c1=O)n(cc2)Cc1nc2ccccc2nc1C)N1CCC[C@H](C1)N
  • InChi: 1S/C25H27N7O/c1-3-4-13-32-24(33)23-21(29-25(32)31-12-7-8-18(26)15-31)11-14-30(23)16-22-17(2)27-19-9-5-6-10-20(19)28-22/h5-6,9-11,14,18H,7-8,12-13,15-16,26H2,1-2H3/t18-/m1/s1
  • InChiKey: IXYAJTRFLZYWBV-GOSISDBHSA-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
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
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 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
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) Get druggable targets OG5_128614 All targets in OG5_128614
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 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
Candida albicans dipeptidyl aminopeptidase B 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

By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi NAD-dependent deacetylase SIRT1 0.0166 0.748 0.748
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.007 0.1859 1
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0209 1 0.5
Echinococcus multilocularis NAD dependent deacetylase sirtuin 3 0.015 0.6542 0.6542
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.007 0.1859 0.2841
Schistosoma mansoni chromatin regulatory protein sir2 0.0166 0.748 0.748
Schistosoma mansoni chromatin regulatory protein sir2 0.015 0.6542 0.6542
Echinococcus multilocularis chromatin regulatory protein sir2 0.015 0.6542 0.6542
Loa Loa (eye worm) hypothetical protein 0.0054 0.0887 0.0887
Mycobacterium tuberculosis Transcriptional regulatory protein 0.0039 0 0.5
Giardia lamblia Hypothetical protein 0.015 0.6542 0.8746
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.007 0.1859 0.2841
Trypanosoma brucei Silent information regulator 2 related protein 1 0.015 0.6542 1
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.015 0.6542 1
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.007 0.1859 0.2841
Brugia malayi Cytochrome P450 family protein 0.0055 0.0966 0.0966
Loa Loa (eye worm) cytochrome P450 family protein 0.0055 0.0966 0.0966
Echinococcus granulosus NAD dependent deacetylase sirtuin 1 0.0166 0.748 0.748
Echinococcus granulosus Dipeptidyl peptidase 9 0.007 0.1859 0.1859
Plasmodium falciparum transcriptional regulatory protein sir2b 0.0039 0 0.5
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.015 0.6542 1
Brugia malayi hypothetical protein 0.0054 0.0887 0.0887
Schistosoma mansoni chromatin regulatory protein sir2 0.015 0.6542 0.6542
Brugia malayi prolyl oligopeptidase family protein 0.007 0.1859 0.1859
Plasmodium vivax hypothetical protein, conserved 0.0039 0 0.5
Loa Loa (eye worm) prolyl oligopeptidase 0.0209 1 1
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0209 1 1
Loa Loa (eye worm) hypothetical protein 0.0166 0.748 0.748
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0166 0.748 1
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.015 0.6542 1
Echinococcus granulosus NAD dependent deacetylase sirtuin 3 0.015 0.6542 0.6542
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.015 0.6542 0.8746
Leishmania major silent information regulator 2, putative 0.015 0.6542 1
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0209 1 1
Echinococcus multilocularis Dipeptidyl peptidase 9 0.007 0.1859 0.1859
Loa Loa (eye worm) hypothetical protein 0.0128 0.5216 0.5216
Mycobacterium ulcerans Sir2-like regulatory protein 0.0039 0 0.5
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.007 0.1859 0.1859
Loa Loa (eye worm) transcriptional regulator 0.015 0.6542 0.6542
Echinococcus multilocularis NAD dependent deacetylase sirtuin 1 0.0166 0.748 0.748
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.007 0.1859 0.2841
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0166 0.748 1
Schistosoma mansoni chromatin regulatory protein sir2 0.015 0.6542 0.6542
Giardia lamblia NAD-dependent histone deacetylase Sir2 0.0166 0.748 1
Brugia malayi transcriptional regulator, Sir2 family protein 0.015 0.6542 0.6542
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.015 0.6542 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0166 0.748 1
Plasmodium falciparum transcriptional regulatory protein sir2a 0.0039 0 0.5
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.015 0.6542 0.8746
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.007 0.1859 0.2841
Echinococcus granulosus chromatin regulatory protein sir2 0.015 0.6542 0.6542
Mycobacterium ulcerans NAD-dependent deacetylase 0.0039 0 0.5
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0166 0.748 1
Plasmodium vivax NAD-dependent deacetylase, putative 0.0039 0 0.5
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0209 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 15.5 nM Inhibition of human DPP4 using Gly-Pro-AMC as substrate treated with enzyme 10 mins prior to substrate addition measured after 10 mins ChEMBL. 23434133

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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