Detailed information for compound 443496

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 400.397 | Formula: C21H19F3N4O
  • H donors: 1 H acceptors: 2 LogP: 3.24 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1c1ncnc(c1)N1C[C@@H]([C@H](C1)c1cc(F)c(cc1F)F)N
  • InChi: 1S/C21H19F3N4O/c1-29-20-5-3-2-4-12(20)19-8-21(27-11-26-19)28-9-14(18(25)10-28)13-6-16(23)17(24)7-15(13)22/h2-8,11,14,18H,9-10,25H2,1H3/t14-,18+/m1/s1
  • InChiKey: NAPVNDOANHIBED-KDOFPFPSSA-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

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
Schistosoma japonicum ko:K01278 dipeptidyl-peptidase 4, putative 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
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 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
Brugia malayi prolyl oligopeptidase family protein 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
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 prolyl oligopeptidase family protein 0.007 0.1067 0.1067
Loa Loa (eye worm) prolyl oligopeptidase 0.0209 1 1
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.007 0.1067 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.007 0.1067 0.5
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0209 1 1
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.007 0.1067 0.5
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.007 0.1067 0.5
Toxoplasma gondii PAN domain-containing protein 0.0194 0.9017 1
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0209 1 1
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0209 1 1
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0209 1 0.5
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.007 0.1067 0.5
Toxoplasma gondii PAN domain-containing protein 0.0194 0.9017 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 180 nM Inhibition of human recombinant DPP4 ChEMBL. 17822893
IC50 (binding) = 180 nM Inhibition of human recombinant DPP4 ChEMBL. 17822893

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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