Detailed information for compound 2173201

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 428.194 | Formula: C22H23F3N6
  • H donors: 1 H acceptors: 3 LogP: 2.63 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 0
  • SMILES: N[C@H]1C[C@H](CC[C@@H]1c1cc(F)c(cc1F)F)N1Cc2c(C1)cnc1n2c(nn1)C1CC1
  • InChi: InChI=1S/C22H23F3N6/c23-16-7-18(25)17(24)6-15(16)14-4-3-13(5-19(14)26)30-9-12-8-27-22-29-28-21(11-1-2-11)31(22)20(12)10-30/h6-8,11,13-14,19H,1-5,9-10,26H2/t13-,14+,19-/m0/s1
  • InChiKey: HFUIIUHINNYZIC-KSMMKXTCSA-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 potassium voltage-gated channel, subfamily H (eag-related), member 2 References
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 References
Homo sapiens fibroblast activation protein, alpha References
Homo sapiens dipeptidyl-peptidase 4 References
Homo sapiens dipeptidyl-peptidase 8 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Echinococcus granulosus potassium voltage gated channel subfamily H 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 donovani serine peptidase, Clan SC, Family S9B Get druggable targets OG5_129743 All targets in OG5_129743
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) Get druggable targets OG5_129743 All targets in OG5_129743
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) prolyl oligopeptidase 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
Schistosoma japonicum ko:K01278 dipeptidyl-peptidase 4, putative 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 granulosus Dipeptidyl peptidase 9 Get druggable targets OG5_129743 All targets in OG5_129743
Brugia malayi prolyl oligopeptidase family protein Get druggable targets OG5_128614 All targets in OG5_128614
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
Trypanosoma cruzi 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 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
Trypanosoma brucei 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129743 All targets in OG5_129743
Loa Loa (eye worm) voltage and ligand gated potassium channel 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
Trypanosoma brucei gambiense dipeptidyl-peptidase 8-like serine protease Get druggable targets OG5_129743 All targets in OG5_129743
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 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
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
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_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
Echinococcus multilocularis Dipeptidyl peptidase 9 Get druggable targets OG5_129743 All targets in OG5_129743
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 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
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
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
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 %
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.005 0.0774 0.0774
Loa Loa (eye worm) hypothetical protein 0.0161 0.3118 0.3118
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0751 0.0751
Brugia malayi prolyl oligopeptidase family protein 0.0278 0.5576 0.5576
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.005 0.0774 0.0774
Giardia lamblia Alanyl dipeptidyl peptidase 0.005 0.0774 0.5
Entamoeba histolytica prolyl oligopeptidase family protein 0.005 0.0774 0.5
Mycobacterium tuberculosis Probable peptidase 0.005 0.0774 0.5
Giardia lamblia Alanyl dipeptidyl peptidase 0.005 0.0774 0.5
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0489 1 1
Brugia malayi prolyl oligopeptidase family protein 0.005 0.0774 0.0774
Loa Loa (eye worm) hypothetical protein 0.005 0.0774 0.0774
Entamoeba histolytica dipeptidyl-peptidase, putative 0.005 0.0774 0.5
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0278 0.5576 1
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0278 0.5576 1
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0489 1 1
Entamoeba histolytica hypothetical protein, conserved 0.005 0.0774 0.5
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0489 1 1
Plasmodium vivax hypothetical protein, conserved 0.005 0.0774 0.5
Entamoeba histolytica prolyl oligopeptidase family protein 0.005 0.0774 0.5
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0278 0.5576 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0774 0.0774
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.005 0.0774 0.0774
Brugia malayi prolyl oligopeptidase family protein 0.005 0.0774 0.0774
Loa Loa (eye worm) prolyl oligopeptidase 0.0489 1 1
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0211 0.4163 1
Brugia malayi hypothetical protein 0.0161 0.3118 0.3118
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.005 0.0774 0.5
Echinococcus granulosus prolyl endopeptidase 0.005 0.0774 0.0774
Trichomonas vaginalis conserved hypothetical protein 0.005 0.0774 1
Echinococcus granulosus acylamino acid releasing enzyme 0.005 0.0774 0.0774
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.0665 0.0665
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.005 0.0774 1
Entamoeba histolytica prolyl oligopeptidase family protein 0.005 0.0774 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0751 0.0751
Loa Loa (eye worm) hypothetical protein 0.0117 0.2187 0.2187
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0278 0.5576 1
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.005 0.0774 0.5
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0278 0.5576 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0541 0.0541
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0489 1 1
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0278 0.5576 0.5576
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.0665 0.0665
Echinococcus multilocularis prolyl endopeptidase 0.005 0.0774 0.0774
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.0665 0.0665
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.005 0.0774 0.5
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.005 0.0774 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.0665 0.0665
Entamoeba histolytica dipeptidyl-peptidase, putative 0.005 0.0774 0.5
Brugia malayi prolyl oligopeptidase family protein 0.005 0.0774 0.0774
Echinococcus multilocularis acylamino acid releasing enzyme 0.005 0.0774 0.0774
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0278 0.5576 0.5576
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.005 0.0774 0.0774
Loa Loa (eye worm) prolyl oligopeptidase 0.005 0.0774 0.0774
Echinococcus granulosus Dipeptidyl peptidase 9 0.0278 0.5576 0.5576
Plasmodium falciparum peptidase, putative 0.005 0.0774 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.24 nM Inhibition of human DPP4 ChEMBL. 27106708
IC50 (binding) = 280 nM Inhibition of human FAP ChEMBL. 27106708
IC50 (binding) = 3000 nM Inhibition of DPP8 (unknown origin) ChEMBL. 27106708
IC50 (binding) = 0.6 uM Inhibition of human ERG ChEMBL. 27106708
IC50 (ADMET) = 19 uM Inhibition of CYP2D6 (unknown origin) ChEMBL. 27106708
IC50 (ADMET) > 50 uM Inhibition of CYP2C9 (unknown origin) ChEMBL. 27106708
IC50 (ADMET) > 50 uM Inhibition of CYP3A4 (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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