Detailed information for compound 1824140

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 297.276 | Formula: C14H14F3N3O
  • H donors: 1 H acceptors: 2 LogP: 1.37 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#C[C@@H]1C[C@@H](CN1C(=O)[C@H](Cc1ccc(cc1F)F)N)F
  • InChi: 1S/C14H14F3N3O/c15-9-2-1-8(12(17)5-9)3-13(19)14(21)20-7-10(16)4-11(20)6-18/h1-2,5,10-11,13H,3-4,7,19H2/t10-,11-,13-/m0/s1
  • InChiKey: UPJTZJORKZXCFX-GVXVVHGQSA-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
Homo sapiens dipeptidyl-peptidase 8 Starlite/ChEMBL References
Homo sapiens dipeptidyl-peptidase 9 Starlite/ChEMBL References
Homo sapiens fibroblast activation protein, alpha Starlite/ChEMBL References
Homo sapiens dipeptidyl-peptidase 7 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 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 japonicum ko:K08656 dipeptidyl-peptidase 9, putative Get druggable targets OG5_129743 All targets in OG5_129743
Schistosoma japonicum ko:K01276 dipeptidyl-peptidase II [EC3.4.14.2], putative Get druggable targets OG5_139351 All targets in OG5_139351
Leishmania braziliensis dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B Get druggable targets OG5_129743 All targets in OG5_129743
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog Get druggable targets OG5_128614 All targets in OG5_128614
Echinococcus multilocularis Dipeptidyl peptidase 9 Get druggable targets OG5_129743 All targets in OG5_129743
Candida albicans dipeptidyl aminopeptidase B Get druggable targets OG5_128614 All targets in OG5_128614
Echinococcus granulosus Lysosomal Pro X carboxypeptidase Get druggable targets OG5_139351 All targets in OG5_139351
Trypanosoma brucei gambiense dipeptidyl-peptidase 8-like serine protease Get druggable targets OG5_129743 All targets in OG5_129743
Leishmania donovani serine peptidase, Clan SC, Family S9B Get druggable targets OG5_129743 All targets in OG5_129743
Echinococcus granulosus Dipeptidyl peptidase 9 Get druggable targets OG5_129743 All targets in OG5_129743
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase Get druggable targets OG5_129743 All targets in OG5_129743
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative Get druggable targets OG5_129743 All targets in OG5_129743
Candida albicans dipeptidyl aminopeptidase B Get druggable targets OG5_128614 All targets in OG5_128614
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129743 All targets in OG5_129743
Leishmania mexicana dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B Get druggable targets OG5_129743 All targets in OG5_129743
Leishmania infantum dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B Get druggable targets OG5_129743 All targets in OG5_129743
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B Get druggable targets OG5_129743 All targets in OG5_129743
Trypanosoma brucei serine peptidase, Clan SC, Family S9B Get druggable targets OG5_129743 All targets in OG5_129743
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein Get druggable targets OG5_128614 All targets in OG5_128614
Brugia malayi prolyl oligopeptidase family protein Get druggable targets OG5_129743 All targets in OG5_129743
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B Get druggable targets OG5_129743 All targets in OG5_129743
Schistosoma mansoni family S28 unassigned peptidase (S28 family) Get druggable targets OG5_139351 All targets in OG5_139351
Brugia malayi prolyl oligopeptidase family protein Get druggable targets OG5_128614 All targets in OG5_128614
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) Get druggable targets OG5_129743 All targets in OG5_129743
Loa Loa (eye worm) prolyl oligopeptidase 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 Lysosomal Pro X carboxypeptidase Get druggable targets OG5_139351 All targets in OG5_139351

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis Dipeptidyl peptidase 9 fibroblast activation protein, alpha 735 aa 597 aa 24.5 %
Trypanosoma cruzi serine carboxypeptidase S28, putative dipeptidyl-peptidase 7 492 aa 471 aa 25.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma brucei carbonic anhydrase-like protein 0.08 1 1
Loa Loa (eye worm) carbonic anhydrase 3 0.08 1 1
Schistosoma mansoni carbonic anhydrase-related 0.0433 0.373 0.0455
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.0456 0.4126 0.1057
Echinococcus granulosus carbonic anhydrase 0.0433 0.373 0.0455
Loa Loa (eye worm) hypothetical protein 0.0433 0.373 0.373
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.08 1 1
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0559 0.5882 0.373
Schistosoma mansoni carbonic anhydrase-related 0.0433 0.373 0.0455
Echinococcus multilocularis carbonic anhydrase II 0.08 1 1
Brugia malayi prolyl oligopeptidase family protein 0.0416 0.3432 0.3432
Echinococcus granulosus carbonic anhydrase 0.0433 0.373 0.0455
Echinococcus multilocularis carbonic anhydrase 0.0433 0.373 0.0455
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0433 0.373 0.373
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0433 0.373 0.373
Echinococcus multilocularis carbonic anhydrase 0.0433 0.373 0.0455
Loa Loa (eye worm) prolyl oligopeptidase 0.0559 0.5882 0.5882
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0559 0.5882 0.373
Schistosoma mansoni carbonic anhydrase-related 0.0433 0.373 0.0455
Toxoplasma gondii hypothetical protein 0.0433 0.373 0.3892
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0433 0.373 0.373
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.0456 0.4126 0.1057
Echinococcus granulosus carbonic anhydrase 0.0433 0.373 0.0455
Brugia malayi prolyl oligopeptidase family protein 0.0559 0.5882 0.5882
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0456 0.4126 0.1057
Plasmodium falciparum carbonic anhydrase 0.0433 0.373 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0433 0.373 0.373
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0433 0.373 0.373
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0433 0.373 0.373
Loa Loa (eye worm) hypothetical protein 0.0433 0.373 0.373
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.08 1 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.08 1 1
Schistosoma mansoni carbonic anhydrase 0.0433 0.373 0.0455
Echinococcus multilocularis carbonic anhydrase 0.0433 0.373 0.0455
Toxoplasma gondii PAN domain-containing protein 0.0672 0.7805 1
Loa Loa (eye worm) hypothetical protein 0.0433 0.373 0.373
Schistosoma mansoni hypothetical protein 0.0433 0.373 0.0455
Toxoplasma gondii PAN domain-containing protein 0.0672 0.7805 1
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0559 0.5882 0.373
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.08 1 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.08 1 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.08 1 1
Leishmania major carbonic anhydrase-like protein 0.08 1 1
Echinococcus granulosus carbonic anhydrase II 0.08 1 1
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0559 0.5882 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.006 uM Inhibition of 6xHis-tagged recombinant human DPP4 expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin by fluorometric assay ChEMBL. 24153396
IC50 (binding) = 0.15 uM Inhibition of 6xHis-tagged recombinant FAP (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay ChEMBL. 24153396
IC50 (binding) = 0.87 uM Inhibition of 6xHis-tagged recombinant DPP9 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin preincubated for 20 mins followed by Gly-PropNA3 Tos addition measured after 90 mins by fluorometric assay ChEMBL. 24153396
IC50 (binding) = 0.96 uM Inhibition of 6xHis-tagged recombinant DPP8 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin preincubated for 20 mins followed by Gly-PropNA3 Tos addition measured after 90 mins by fluorometric assay ChEMBL. 24153396
IC50 (binding) = 1.81 uM Inhibition of 6xHis-tagged recombinant DPP7 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay ChEMBL. 24153396

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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