Detailed information for compound 2169990

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 401.183 | Formula: C21H22F3N5
  • H donors: 1 H acceptors: 2 LogP: 2.26 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 0
  • SMILES: Cc1cc2n(n1)c1CN(Cc1cn2)[C@H]1CC[C@@H]([C@H](C1)N)c1cc(F)c(cc1F)F
  • InChi: InChI=1S/C21H22F3N5/c1-11-4-21-26-8-12-9-28(10-20(12)29(21)27-11)13-2-3-14(19(25)5-13)15-6-17(23)18(24)7-16(15)22/h4,6-8,13-14,19H,2-3,5,9-10,25H2,1H3/t13-,14+,19-/m0/s1
  • InChiKey: DTJBLPKYVYTFNJ-KSMMKXTCSA-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 fibroblast activation protein, alpha References
Homo sapiens dipeptidyl-peptidase 8 References
Homo sapiens dipeptidyl-peptidase 4 References
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi prolyl oligopeptidase family protein Get druggable targets OG5_128614 All targets in OG5_128614
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B Get druggable targets OG5_129743 All targets in OG5_129743
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative Get druggable targets OG5_129743 All targets in OG5_129743
Schistosoma japonicum ko:K01278 dipeptidyl-peptidase 4, putative 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
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 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
Candida albicans dipeptidyl aminopeptidase B Get druggable targets OG5_128614 All targets in OG5_128614
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis Dipeptidyl peptidase 9 Get druggable targets OG5_129743 All targets in OG5_129743
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129743 All targets in OG5_129743
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus dipeptidyl aminopeptidaseprotein Get druggable targets OG5_128614 All targets in OG5_128614
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 brucei serine peptidase, Clan SC, Family S9B Get druggable targets OG5_129743 All targets in OG5_129743
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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
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 japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) Get druggable targets OG5_128614 All targets in OG5_128614
Trypanosoma brucei gambiense dipeptidyl-peptidase 8-like serine protease 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
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
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
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Leishmania donovani 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
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
Candida albicans dipeptidyl aminopeptidase B Get druggable targets OG5_128614 All targets in OG5_128614
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K08656 dipeptidyl-peptidase 9, putative Get druggable targets OG5_129743 All targets in OG5_129743

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 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Giardia lamblia Alanyl dipeptidyl peptidase 0.005 0.0246 0.5
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0278 0.5323 0.5261
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.005 0.0246 0.0025
Echinococcus granulosus Dipeptidyl peptidase 9 0.0278 0.5323 0.5261
Brugia malayi prolyl oligopeptidase family protein 0.005 0.0246 0.0117
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.005 0.0246 0.0025
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0278 0.5323 1
Plasmodium falciparum peptidase, putative 0.005 0.0246 0.5
Loa Loa (eye worm) prolyl oligopeptidase 0.0489 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.005 0.0246 1
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0278 0.5323 0.5217
Brugia malayi prolyl oligopeptidase family protein 0.005 0.0246 0.0117
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0489 1 1
Entamoeba histolytica hypothetical protein, conserved 0.005 0.0246 0.5
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.0131 0.0131
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0278 0.5323 1
Entamoeba histolytica dipeptidyl-peptidase, putative 0.005 0.0246 0.5
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.005 0.0246 0.5
Echinococcus multilocularis prolyl endopeptidase 0.005 0.0246 0.0117
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0489 1 1
Echinococcus granulosus prolyl endopeptidase 0.005 0.0246 0.0117
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0278 0.5323 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0246 0.0246
Brugia malayi prolyl oligopeptidase family protein 0.0278 0.5323 0.5261
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.005 0.0246 0.0025
Loa Loa (eye worm) hypothetical protein 0.0117 0.174 0.174
Entamoeba histolytica prolyl oligopeptidase family protein 0.005 0.0246 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0278 0.5323 1
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0278 0.5323 1
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.005 0.0246 1
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0489 1 1
Entamoeba histolytica dipeptidyl-peptidase, putative 0.005 0.0246 0.5
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.005 0.0246 0.0025
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0489 1 1
Brugia malayi hypothetical protein 0.0161 0.2724 0.2628
Echinococcus granulosus acylamino acid releasing enzyme 0.005 0.0246 0.0117
Loa Loa (eye worm) prolyl oligopeptidase 0.005 0.0246 0.0246
Entamoeba histolytica prolyl oligopeptidase family protein 0.005 0.0246 0.5
Brugia malayi prolyl oligopeptidase family protein 0.005 0.0246 0.0117
Echinococcus multilocularis acylamino acid releasing enzyme 0.005 0.0246 0.0117
Trichomonas vaginalis conserved hypothetical protein 0.005 0.0246 1
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0211 0.3829 1
Loa Loa (eye worm) hypothetical protein 0.0161 0.2724 0.2724
Loa Loa (eye worm) hypothetical protein 0.005 0.0246 0.0246
Mycobacterium tuberculosis Probable peptidase 0.005 0.0246 0.5
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.005 0.0246 0.5
Plasmodium vivax hypothetical protein, conserved 0.005 0.0246 0.5
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.005 0.0246 0.5
Entamoeba histolytica prolyl oligopeptidase family protein 0.005 0.0246 0.5
Giardia lamblia Alanyl dipeptidyl peptidase 0.005 0.0246 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.14 nM Inhibition of human DPP4 ChEMBL. 27106708
IC50 (binding) = 4100 nM Inhibition of human FAP ChEMBL. 27106708
IC50 (binding) = 5000 nM Inhibition of DPP8 (unknown origin) ChEMBL. 27106708
IC50 (binding) = 0.6 uM Inhibition of human ERG ChEMBL. 27106708
IC50 (ADMET) > 50 uM Inhibition of CYP2C9 (unknown origin) ChEMBL. 27106708
IC50 (ADMET) > 50 uM Inhibition of CYP3A4 (unknown origin) ChEMBL. 27106708
IC50 (ADMET) > 70 uM Inhibition of CYP2D6 (unknown origin) ChEMBL. 27106708

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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