Detailed information for compound 421952

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 303.422 | Formula: C16H21N3OS
  • H donors: 1 H acceptors: 1 LogP: 1.93 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CSCC1)[C@H]1NC[C@H](C1)N1CCc2c1cccc2
  • InChi: 1S/C16H21N3OS/c20-16(18-7-8-21-11-18)14-9-13(10-17-14)19-6-5-12-3-1-2-4-15(12)19/h1-4,13-14,17H,5-11H2/t13-,14-/m0/s1
  • InChiKey: LBYXBJFNOYPLBF-KBPBESRZSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens dipeptidyl-peptidase 8 Starlite/ChEMBL References
Homo sapiens dipeptidyl-peptidase 4 Starlite/ChEMBL References
Homo sapiens dipeptidyl-peptidase 9 Starlite/ChEMBL References
Rattus norvegicus Dipeptidyl peptidase IV Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans dipeptidyl aminopeptidase B 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
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
Trypanosoma brucei gambiense dipeptidyl-peptidase 8-like serine protease 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 dipeptidyl aminopeptidaseprotein 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
Brugia malayi prolyl oligopeptidase family protein Get druggable targets OG5_128614 All targets in OG5_128614
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase Get druggable targets OG5_129743 All targets in OG5_129743
Schistosoma japonicum ko:K08656 dipeptidyl-peptidase 9, putative Get druggable targets OG5_129743 All targets in OG5_129743
Loa Loa (eye worm) prolyl oligopeptidase 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
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog Get druggable targets OG5_128614 All targets in OG5_128614
Echinococcus granulosus Dipeptidyl peptidase 9 Get druggable targets OG5_129743 All targets in OG5_129743
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
Schistosoma japonicum ko:K01278 dipeptidyl-peptidase 4, putative Get druggable targets OG5_128614 All targets in OG5_128614
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
Leishmania donovani serine peptidase, Clan SC, Family S9B Get druggable targets OG5_129743 All targets in OG5_129743
Trypanosoma brucei serine peptidase, Clan SC, Family S9B Get druggable targets OG5_129743 All targets in OG5_129743
Echinococcus multilocularis Dipeptidyl peptidase 9 Get druggable targets OG5_129743 All targets in OG5_129743
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
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Candida albicans dipeptidyl aminopeptidase similar to S. cerevisiae STE13 (YOR219C) involved in maturation of alpha-factor Dipeptidyl peptidase IV   767 aa 814 aa 25.6 %
Candida albicans dipeptidyl aminopeptidase similar to S. cerevisiae STE13 (YOR219C) involved in maturation of alpha-factor Dipeptidyl peptidase IV   767 aa 814 aa 25.6 %
Onchocerca volvulus Dipeptidyl peptidase IV   767 aa 637 aa 27.0 %
Onchocerca volvulus Dipeptidyl peptidase IV   767 aa 789 aa 30.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) prolyl oligopeptidase 0.0559 1 1
Brugia malayi prolyl oligopeptidase family protein 0.0066 0.0739 0.0739
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0416 0.7306 1
Plasmodium falciparum peptidase, putative 0.0066 0.0739 0.5
Loa Loa (eye worm) hypothetical protein 0.0066 0.0739 0.0739
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0559 1 1
Entamoeba histolytica prolyl oligopeptidase family protein 0.0066 0.0739 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0066 0.0739 0.00000019198
Giardia lamblia Alanyl dipeptidyl peptidase 0.0066 0.0739 0.5
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0416 0.7306 0.7092
Entamoeba histolytica hypothetical protein, conserved 0.0066 0.0739 0.5
Loa Loa (eye worm) hypothetical protein 0.0066 0.0739 0.0739
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0559 1 1
Echinococcus granulosus Dipeptidyl peptidase 9 0.0416 0.7306 0.7306
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0066 0.0739 0.5
Brugia malayi prolyl oligopeptidase family protein 0.0416 0.7306 0.7306
Trichomonas vaginalis conserved hypothetical protein 0.0066 0.0739 0.5
Plasmodium vivax hypothetical protein, conserved 0.0066 0.0739 0.5
Echinococcus granulosus acylamino acid releasing enzyme 0.0066 0.0739 0.0739
Trypanosoma cruzi hypothetical protein, conserved 0.0066 0.0739 0.00000019198
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0416 0.7306 1
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0416 0.7306 1
Giardia lamblia Alanyl dipeptidyl peptidase 0.0066 0.0739 0.5
Echinococcus multilocularis acylamino acid releasing enzyme 0.0066 0.0739 0.0739
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0281 0.478 1
Brugia malayi hypothetical protein 0.0215 0.3533 0.3533
Loa Loa (eye worm) prolyl oligopeptidase 0.0066 0.0739 0.0739
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0066 0.0739 0.5
Brugia malayi prolyl oligopeptidase family protein 0.0066 0.0739 0.0739
Mycobacterium tuberculosis Probable peptidase 0.0066 0.0739 0.5
Brugia malayi prolyl oligopeptidase family protein 0.0066 0.0739 0.0739
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0066 0.0739 0.5
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0066 0.0739 0.5
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0416 0.7306 0.7306
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0416 0.7306 1
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0066 0.0739 0.5
Loa Loa (eye worm) hypothetical protein 0.0201 0.3265 0.3265
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0559 1 1
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0416 0.7306 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0066 0.0739 0.5
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0066 0.0739 0.00000013615
Entamoeba histolytica prolyl oligopeptidase family protein 0.0066 0.0739 0.5
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0559 1 1
Loa Loa (eye worm) hypothetical protein 0.0215 0.3533 0.3533
Entamoeba histolytica prolyl oligopeptidase family protein 0.0066 0.0739 0.5
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0066 0.0739 0.5
Echinococcus multilocularis prolyl endopeptidase 0.0066 0.0739 0.0739
Echinococcus granulosus prolyl endopeptidase 0.0066 0.0739 0.0739

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 11 nmol/L Inhibition of DPP4 in human plasma by fluorescence assay ChEMBL. 17113301
IC50 (binding) = 11 nmol/L Inhibition of DPP4 in human plasma by fluorescence assay ChEMBL. 17113301
IC50 (binding) = 19.5 nmol/L Inhibition of DPP4 in rat plasma by fluorescence assay ChEMBL. 17113301
IC50 (binding) = 19.5 nmol/L Inhibition of DPP4 in rat plasma by fluorescence assay ChEMBL. 17113301
IC50 (binding) = 501.1 nmol/L Inhibition of human recombinant DPP9 ChEMBL. 17113301
IC50 (binding) = 501.1 nmol/L Inhibition of human recombinant DPP9 ChEMBL. 17113301
IC50 (binding) = 736.5 nmol/L Inhibition of human recombinant DPP8 ChEMBL. 17113301
IC50 (binding) = 736.5 nmol/L Inhibition of human recombinant DPP8 ChEMBL. 17113301

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.