Detailed information for compound 1772697

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 358.438 | Formula: C18H26N6O2
  • H donors: 1 H acceptors: 3 LogP: 1.42 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=CCn1c(nc2c1c(=O)n(c(=O)n2C)C)N1CCC2C1CNC2)C
  • InChi: 1S/C18H26N6O2/c1-11(2)5-7-24-14-15(21(3)18(26)22(4)16(14)25)20-17(24)23-8-6-12-9-19-10-13(12)23/h5,12-13,19H,6-10H2,1-4H3
  • InChiKey: MJJWCMRKPGSALX-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
Homo sapiens dipeptidyl-peptidase 4 Starlite/ChEMBL References
Sus scrofa Dipeptidyl peptidase IV 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
Candida albicans dipeptidyl aminopeptidase B 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
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 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
Loa Loa (eye worm) prolyl oligopeptidase Get druggable targets OG5_128614 All targets in OG5_128614
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein Get druggable targets OG5_128614 All targets in OG5_128614
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 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
Leishmania braziliensis dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B Dipeptidyl peptidase IV   766 aa 706 aa 24.6 %
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 %
Onchocerca volvulus Dipeptidyl peptidase IV   766 aa 799 aa 30.3 %
Echinococcus multilocularis Dipeptidyl peptidase 9 Dipeptidyl peptidase IV   766 aa 614 aa 25.2 %
Echinococcus granulosus Dipeptidyl peptidase 9 Dipeptidyl peptidase IV   766 aa 661 aa 26.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica protein kinase, putative 0.071 0.2644 0.3601
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0645 0.2232 0.2806
Brugia malayi prolyl oligopeptidase family protein 0.0418 0.0811 0.0056
Loa Loa (eye worm) hypothetical protein 0.0436 0.092 0.0468
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0801 0.3214 0.4706
Schistosoma mansoni serine/threonine protein kinase 0.071 0.2644 0.202
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0801 0.3214 0.2616
Trichomonas vaginalis AGC family protein kinase 0.071 0.2644 0.3601
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.085 0.3519 0.5294
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.1237 0.5951 1
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0801 0.3214 0.2616
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0414 0.0782 0.5
Brugia malayi Protein kinase domain containing protein 0.071 0.2644 0.3601
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.071 0.2644 0.2661
Loa Loa (eye worm) hypothetical protein 0.0801 0.3214 0.3387
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.1237 0.5951 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.1237 0.5951 1
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0418 0.0811 0.0032
Entamoeba histolytica hypothetical protein 0.0984 0.4365 0.6931
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.071 0.2644 0.2661
Loa Loa (eye worm) phosphatidylinositol 3 0.1629 0.8414 1
Brugia malayi phosphoinositide-dependent protein kinase I 0.071 0.2644 0.3601
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.1237 0.5951 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.1237 0.5951 1
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0597 0.1932 1
Echinococcus granulosus 3-phosphoinositide-dependent protein kinase 1 0.071 0.2644 0.1994
Trichomonas vaginalis AGC family protein kinase 0.071 0.2644 0.3601
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.1201 0.5721 0.9555
Echinococcus multilocularis 3 phosphoinositide dependent protein kinase 1 0.071 0.2644 0.1994
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0549 0.1628 0.1637
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.1237 0.5951 1
Loa Loa (eye worm) prolyl oligopeptidase 0.0418 0.0811 0.033
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.1882 1 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.1882 1 1
Schistosoma mansoni memapsin-2 (A01 family) 0.0447 0.0991 0.0227
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.085 0.3519 0.5294
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0414 0.0782 0.0426
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0418 0.0811 0.5
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0984 0.4365 0.6931
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.1237 0.5951 1
Trichomonas vaginalis AGC family protein kinase 0.071 0.2644 0.3601

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 100 nM Inhibition of human DPP4 assessed as residual enzyme activity using H-Gly-Pro-AMC as substrate by fluorescence assay ChEMBL. 24900744
Activity (binding) = 132 nM Inhibition of porcine DPP4 assessed as residual enzyme activity using H-Gly-Pro-AMC as substrate by fluorescence assay ChEMBL. 24900744
IC50 (binding) = 100 nM Inhibition of human DPP4 using H-Gly-Pro-AMC as substrate by fluorescence assay ChEMBL. 24900744
IC50 (binding) = 130 nM Inhibition of porcine DPP4 using H-Gly-Pro-AMC as substrate by fluorescence assay ChEMBL. 24900744
IC50 (binding) = 210 nM Inhibition of porcine DPP4 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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