Detailed information for compound 332738

Basic information

Technical information
  • TDR Targets ID: 332738
  • Name: [(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S) -3-fluoropyrrolidin-1-yl]-4-hydroxy-1,4-dioxo butan-2-yl]azanium; 2,2,2-trifluoroacetate
  • MW: 488.405 | Formula: C22H21F5N2O5
  • H donors: 3 H acceptors: 5 LogP: 0.94 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(F)(F)F.F[C@H]1CCN(C1)C(=O)[C@H]([C@H](c1ccc(cc1)c1ccc(cc1)F)C(=O)O)N
  • InChi: 1S/C20H20F2N2O3.C2HF3O2/c21-15-7-5-13(6-8-15)12-1-3-14(4-2-12)17(20(26)27)18(23)19(25)24-10-9-16(22)11-24;3-2(4,5)1(6)7/h1-8,16-18H,9-11,23H2,(H,26,27);(H,6,7)/t16-,17-,18-;/m0./s1
  • InChiKey: GYHJGEIRNKGBJT-UVJOBNTFSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [(1S,2S)-2-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidine-1-carbonyl]-3-hydroxy-3-oxo-propyl]ammonium; 2,2,2-trifluoroacetate
  • [(1S,2S)-2-[4-(4-fluorophenyl)phenyl]-1-[[(3S)-3-fluoro-1-pyrrolidinyl]-oxomethyl]-3-hydroxy-3-oxopropyl]ammonium; 2,2,2-trifluoroacetate
  • [(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-hydroxy-1,4-dioxo-butan-2-yl]azanium; 2,2,2-trifluoroethanoate
  • [(1S,2S)-2-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidine-1-carbonyl]-3-hydroxy-3-keto-propyl]ammonium; 2,2,2-trifluoroacetate

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
Loa Loa (eye worm) prolyl oligopeptidase 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
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 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
Brugia malayi prolyl oligopeptidase family protein 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
Schistosoma japonicum ko:K01278 dipeptidyl-peptidase 4, putative 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
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
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0329 1 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0329 1 0.5
Brugia malayi prolyl oligopeptidase family protein 0.0209 0.3039 0.3039
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0329 1 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0329 1 1
Onchocerca volvulus 0.0329 1 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0329 1 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0329 1 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0329 1 0.5
Mycobacterium ulcerans thymidylate synthase 0.0329 1 0.5
Echinococcus granulosus thymidylate synthase 0.0329 1 1
Loa Loa (eye worm) thymidylate synthase 0.0329 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0157 0 0.5
Echinococcus multilocularis thymidylate synthase 0.0329 1 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0329 1 0.5
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0329 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Clp (ADMET) = 0.25 ml min-1 kg-1 Plasma clearance of the compound was determined in rat ChEMBL. 15908206
F (ADMET) = 16 % Bioavailability in rat ChEMBL. 15908206
IC50 (binding) = 0.0066 uM Inhibitory concentration against dipeptidyl-peptidase IV ChEMBL. 15908206
IC50 (binding) = 0.0066 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
T1/2 (ADMET) = 3.1 hr Half -life of the compound was determined in rat 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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