Detailed information for compound 332148

Basic information

Technical information
  • TDR Targets ID: 332148
  • Name: [(2S,3S)-1-(azetidin-1-yl)-4-(dimethylamino)- 3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2 -yl]azanium; 2,2,2-trifluoroacetate
  • MW: 483.456 | Formula: C23H25F4N3O4
  • H donors: 2 H acceptors: 4 LogP: 0.46 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(F)(F)F.N[C@@H]([C@@H](C(=O)N(C)C)c1ccc(cc1)c1ccc(cc1)F)C(=O)N1CCC1
  • InChi: 1S/C21H24FN3O2.C2HF3O2/c1-24(2)20(26)18(19(23)21(27)25-12-3-13-25)16-6-4-14(5-7-16)15-8-10-17(22)11-9-15;3-2(4,5)1(6)7/h4-11,18-19H,3,12-13,23H2,1-2H3;(H,6,7)/t18-,19-;/m0./s1
  • InChiKey: HWARMQUCCBTYDC-HLRBRJAUSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [(1S,2S)-1-(azetidine-1-carbonyl)-3-(dimethylamino)-2-[4-(4-fluorophenyl)phenyl]-3-oxo-propyl]ammonium; 2,2,2-trifluoroacetate
  • [(1S,2S)-1-[1-azetidinyl(oxo)methyl]-3-(dimethylamino)-2-[4-(4-fluorophenyl)phenyl]-3-oxopropyl]ammonium; 2,2,2-trifluoroacetate
  • [(2S,3S)-1-(azetidin-1-yl)-4-(dimethylamino)-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxo-butan-2-yl]azanium; 2,2,2-trifluoroethanoate
  • [(1S,2S)-1-(azetidine-1-carbonyl)-3-(dimethylamino)-2-[4-(4-fluorophenyl)phenyl]-3-keto-propyl]ammonium; 2,2,2-trifluoroacetate
  • [(2S,3S)-1-(azetidin-1-yl)-4-dimethylamino-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxobutan-2-yl]azanium; 2,2,2-trifluoroacetate
  • [(1S,2S)-1-(azetidine-1-carbonyl)-3-dimethylamino-2-[4-(4-fluorophenyl)phenyl]-3-oxo-propyl]ammonium; 2,2,2-trifluoroacetate
  • [(1S,2S)-1-(1-azetidinyl-oxomethyl)-3-dimethylamino-2-[4-(4-fluorophenyl)phenyl]-3-oxopropyl]ammonium; 2,2,2-trifluoroacetate
  • [(1S,2S)-1-(azetidine-1-carbonyl)-3-dimethylamino-2-[4-(4-fluorophenyl)phenyl]-3-keto-propyl]ammonium; 2,2,2-trifluoroacetate
  • [(2S,3S)-1-(azetidin-1-yl)-4-dimethylamino-3-[4-(4-fluorophenyl)phenyl]-1,4-dioxo-butan-2-yl]azanium; 2,2,2-trifluoroethanoate

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
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 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
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
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
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
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 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 Carboxylesterase family protein 0.0286 0.3037 1
Echinococcus granulosus carboxylesterase 5A 0.0286 0.3037 0.1638
Echinococcus multilocularis acetylcholinesterase 0.0286 0.3037 0.1638
Echinococcus multilocularis carboxylesterase 5A 0.0286 0.3037 0.1638
Echinococcus granulosus acetylcholinesterase 0.0286 0.3037 0.1638
Brugia malayi Carboxylesterase family protein 0.0286 0.3037 1
Schistosoma mansoni calcium-activated potassium channel 0.0679 1 1
Loa Loa (eye worm) hypothetical protein 0.0254 0.2467 0.2467
Loa Loa (eye worm) hypothetical protein 0.0286 0.3037 0.3037
Loa Loa (eye worm) hypothetical protein 0.0679 1 1
Loa Loa (eye worm) carboxylesterase 0.0286 0.3037 0.3037
Echinococcus multilocularis acetylcholinesterase 0.0286 0.3037 0.1638
Echinococcus multilocularis small conductance calcium activated potassium 0.0679 1 1
Schistosoma mansoni hypothetical protein 0.0679 1 1
Loa Loa (eye worm) prolyl oligopeptidase 0.0209 0.1674 0.1674
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0209 0.1674 0.5
Schistosoma mansoni calcium-activated potassium channel 0.0537 0.748 0.6974
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0286 0.3037 0.1638
Loa Loa (eye worm) acetylcholinesterase 1 0.0286 0.3037 0.3037
Loa Loa (eye worm) hypothetical protein 0.0286 0.3037 0.3037
Echinococcus granulosus acetylcholinesterase 0.0286 0.3037 0.1638
Loa Loa (eye worm) hypothetical protein 0.0283 0.2981 0.2981

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.1 uM Inhibitory concentration against dipeptidyl-peptidase IV ChEMBL. 15908206
IC50 (binding) = 0.1 uM Inhibitory concentration against dipeptidyl-peptidase IV ChEMBL. 15908206
IC50 (binding) > 100 uM Inhibitory concentration against dipeptidyl-peptidase II (QPP) ChEMBL. 15908206
IC50 (binding) > 100 uM Inhibitory concentration against dipeptidyl-peptidase 8 ChEMBL. 15908206
IC50 (binding) > 100 uM Inhibitory concentration against dipeptidyl-peptidase 9 ChEMBL. 15908206
IC50 (binding) > 100 uM Inhibitory concentration against dipeptidyl-peptidase II (QPP) ChEMBL. 15908206
IC50 (binding) > 100 uM Inhibitory concentration against dipeptidyl-peptidase 8 ChEMBL. 15908206
IC50 (binding) > 100 uM Inhibitory concentration against dipeptidyl-peptidase 9 ChEMBL. 15908206

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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