Detailed information for compound 461496

Basic information

Technical information
  • TDR Targets ID: 461496
  • Name: (3R)-3-amino-1-[1,4-dimethyl-2-(trifluorometh yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl ]-4-(2,4,5-trifluorophenyl)butan-1-one
  • MW: 434.379 | Formula: C19H20F6N4O
  • H donors: 1 H acceptors: 2 LogP: 2.05 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N[C@H](Cc1cc(F)c(cc1F)F)CC(=O)N1CCc2c(C1C)nc(n2C)C(F)(F)F
  • InChi: 1S/C19H20F6N4O/c1-9-17-15(28(2)18(27-17)19(23,24)25)3-4-29(9)16(30)7-11(26)5-10-6-13(21)14(22)8-12(10)20/h6,8-9,11H,3-5,7,26H2,1-2H3/t9?,11-/m1/s1
  • InChiKey: UWNIAWGZJAJVMQ-HCCKASOXSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (3R)-3-amino-1-[1,4-dimethyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-4-(2,4,5-trifluorophenyl)-1-butanone
  • (3R)-3-azanyl-1-[1,4-dimethyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

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
Brugia malayi prolyl oligopeptidase family protein 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
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
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 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
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 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
Loa Loa (eye worm) prolyl oligopeptidase 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
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0345 0 0.5
Loa Loa (eye worm) hypothetical protein 0.4511 0.5426 1
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0784 0.0571 0.0572
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.035 0.0006 0.0006
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.2404 0.2681 0.5
Schistosoma mansoni hypothetical protein 0.21 0.2285 0.2291
Loa Loa (eye worm) matrixin family protein 0.4074 0.4856 0.8949
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.035 0.0006 0.0006
Echinococcus multilocularis adam 17 protease 0.8005 0.9976 1
Loa Loa (eye worm) hypothetical protein 0.1974 0.2121 0.3902
Brugia malayi Hemopexin family protein 0.21 0.2285 0.4706
Onchocerca volvulus 0.1974 0.2121 0.4032
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0345 0 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0345 0 0.5
Mycobacterium leprae PROBABLE HYDROLASE 0.2404 0.2681 0.5
Brugia malayi Matrixin family protein 0.1974 0.2121 0.4367
Onchocerca volvulus 0.21 0.2285 0.4345
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.6477 0.7987 0.8006
Brugia malayi prolyl oligopeptidase family protein 0.035 0.0006 0.0012
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.6477 0.7987 0.7987
Onchocerca volvulus Matrilysin homolog 0.4377 0.5252 1
Schistosoma mansoni ADAM17 peptidase (M12 family) 0.8005 0.9976 1
Loa Loa (eye worm) matrixin family protein 0.4377 0.5252 0.9679
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.4243 0.5076 0.5088
Brugia malayi metalloprotease disintegrin 16 with thrombospondin type I motif 0.378 0.4474 0.9212
Echinococcus multilocularis a disintegrin and metalloproteinase with 0.378 0.4474 0.4484
Onchocerca volvulus Matrilysin homolog 0.1974 0.2121 0.4032
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0345 0 0.5
Schistosoma mansoni ADAMTS5 peptidase (M12 family) 0.378 0.4474 0.4484
Onchocerca volvulus Matrix metalloproteinase homolog 0.4377 0.5252 1
Brugia malayi Matrixin family protein 0.1974 0.2121 0.4367
Loa Loa (eye worm) hypothetical protein 0.1974 0.2121 0.3902
Loa Loa (eye worm) hypothetical protein 0.2404 0.2681 0.4936
Brugia malayi Matrixin family protein 0.1974 0.2121 0.4367
Echinococcus granulosus a disintegrin and metalloproteinase with 0.378 0.4474 0.4474
Brugia malayi Matrixin family protein 0.4074 0.4856 1
Brugia malayi Matrixin family protein 0.1974 0.2121 0.4367
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.1974 0.2121 0.2126
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.035 0.0006 0.0006
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.2404 0.2681 0.5521
Loa Loa (eye worm) matrix metalloproteinase 0.1974 0.2121 0.3902
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0345 0 0.5
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.4243 0.5076 0.5076
Loa Loa (eye worm) hypothetical protein 0.1974 0.2121 0.3902
Mycobacterium ulcerans hydrolase 0.2404 0.2681 0.5

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 81 ml/min.kg Plasma clearance in rat at 1 mg/kg, iv and 2 mg/kg, po ChEMBL. 17869513
Cmax (ADMET) = 0.098 uM Cmax in rat at 2 mg/kg, po ChEMBL. 17869513
F (ADMET) = 40 % Oral bioavailability in rat at 2 mg/kg, po ChEMBL. 17869513
IC50 (binding) = 0.045 uM Inhibition of DPP4 ChEMBL. 17869513
IC50 (binding) = 0.045 uM Inhibition of DPP4 ChEMBL. 17869513
IC50 (binding) = 39 uM Inhibition of QPP ChEMBL. 17869513
IC50 (binding) = 39 uM Inhibition of QPP ChEMBL. 17869513
IC50 (binding) = 58 uM Inhibition of DPP8 ChEMBL. 17869513
IC50 (binding) = 58 uM Inhibition of DPP8 ChEMBL. 17869513
IC50 (binding) > 100 uM Inhibition of DPP9 ChEMBL. 17869513
IC50 (binding) > 100 uM Inhibition of DPP9 ChEMBL. 17869513
t1/2 (ADMET) = 1.2 hr Half life in rat at 1 mg/kg, iv and 2 mg/kg, po ChEMBL. 17869513
Vdss (ADMET) = 8 L/Kg Volume of distribution at steady state in rat at 1 mg/kg, iv and 2 mg/kg, po ChEMBL. 17869513

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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