Detailed information for compound 418198

Basic information

Technical information
  • TDR Targets ID: 418198
  • Name: (4S,5S)-5-amino-1-[2-(1,3-benzodioxol-5-yl)et hyl]-4-(2,4,5-trifluorophenyl)piperidin-2-one
  • MW: 392.372 | Formula: C20H19F3N2O3
  • H donors: 1 H acceptors: 1 LogP: 2.38 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1C[C@H]([C@@H](CN1CCc1ccc2c(c1)OCO2)N)c1cc(F)c(cc1F)F
  • InChi: 1S/C20H19F3N2O3/c21-14-8-16(23)15(22)6-12(14)13-7-20(26)25(9-17(13)24)4-3-11-1-2-18-19(5-11)28-10-27-18/h1-2,5-6,8,13,17H,3-4,7,9-10,24H2/t13-,17+/m0/s1
  • InChiKey: DIRIFWIKLRTNMB-SUMWQHHRSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (4S,5S)-5-amino-1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2,4,5-trifluorophenyl)-2-piperidinone
  • (4S,5S)-5-azanyl-1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2,4,5-trifluorophenyl)piperidin-2-one
  • (4S,5S)-5-amino-1-homopiperonyl-4-(2,4,5-trifluorophenyl)-2-piperidone
  • (4S,5S)-5-amino-1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2,4,5-trifluorophenyl)-2-piperidone

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
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog Get druggable targets OG5_128614 All targets in OG5_128614
Echinococcus granulosus 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
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
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 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
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
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0033 1
Echinococcus granulosus Niemann Pick C1 protein 0.0098 0.039 0.0271
Entamoeba histolytica kinesin, putative 0.0275 0.123 1
Schistosoma mansoni patched 1 0.0042 0.0122 0.0008
Brugia malayi prolyl oligopeptidase family protein 0.0209 0.0918 0.7393
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0042 0.0122 0.0955
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0033 0.5
Echinococcus multilocularis kinesin family 1 0.2114 1 1
Brugia malayi prolyl oligopeptidase family protein 0.007 0.0256 0.1858
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0005 0.139
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.0033 1
Brugia malayi hypothetical protein 0.0054 0.0176 0.1198
Echinococcus multilocularis Niemann Pick C1 protein 0.0141 0.0591 0.0475
Loa Loa (eye worm) hypothetical protein 0.0049 0.0156 0.1236
Brugia malayi Niemann-Pick C1 protein precursor 0.0098 0.039 0.2979
Schistosoma mansoni niemann-pick C1 (NPC1) 0.01 0.0397 0.0329
Giardia lamblia Kinesin-5 0.0275 0.123 0.5
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.0005 0.5
Toxoplasma gondii kinesin motor domain-containing protein 0.0275 0.123 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.0033 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0033 0.0233
Loa Loa (eye worm) hypothetical protein 0.0052 0.0167 0.1325
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0033 0.5
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.007 0.0256 0.5
Echinococcus multilocularis Niemann Pick C1 protein 0.0098 0.039 0.0271
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0209 0.0918 0.0937
Brugia malayi Kinesin motor domain containing protein 0.0275 0.123 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0033 0.0233
Echinococcus granulosus Dipeptidyl peptidase 9 0.007 0.0256 0.0136
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.007 0.0256 0.5
Onchocerca volvulus 0.0049 0.0156 0.1388
Mycobacterium ulcerans hypothetical protein 0.0024 0.0033 1
Echinococcus multilocularis protein dispatched 1 0.0048 0.015 0.0029
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.007 0.0256 0.0165
Echinococcus multilocularis tumor protein p63 0.0338 0.1532 0.1427
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.0033 1
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.007 0.0256 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0033 0.0233
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.007 0.0256 0.5
Echinococcus multilocularis Dipeptidyl peptidase 9 0.007 0.0256 0.0136
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0098 0.039 0.2979
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0811 0.3787 0.3711
Schistosoma mansoni cellular tumor antigen P53 0.0049 0.0156 0.0049
Schistosoma mansoni hypothetical protein 0.184 0.8691 1
Plasmodium falciparum kinesin-5 0.0275 0.123 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0033 1
Echinococcus granulosus tumor protein p63 0.0338 0.1532 0.1427
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.0033 1
Schistosoma mansoni kinesin eg-5 0.0275 0.123 0.13
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0209 0.0918 0.0806
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.0122 0.5
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0209 0.0918 0.0806
Echinococcus granulosus expressed conserved protein 0.0093 0.0361 0.0243
Loa Loa (eye worm) prolyl oligopeptidase 0.0209 0.0918 0.7454
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0033 1
Plasmodium vivax kinesin-5 0.0275 0.123 1
Loa Loa (eye worm) hypothetical protein 0.0098 0.039 0.3143
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0033 1
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.007 0.0256 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0122 0.0955
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.0033 1
Echinococcus granulosus Niemann Pick C1 protein 0.0141 0.0591 0.0475
Loa Loa (eye worm) hypothetical protein 0.0054 0.0176 0.1403
Brugia malayi CHE-14 protein 0.0042 0.0122 0.0739
Loa Loa (eye worm) kinesin-like protein KLP2 0.0275 0.123 1
Echinococcus multilocularis expressed conserved protein 0.0093 0.0361 0.0243
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0209 0.0918 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 105 nM Inhibition of human DPP4 ChEMBL. 17367123
Ki (binding) = 105 nM Inhibition of human DPP4 ChEMBL. 17367123

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.