Detailed information for compound 454635

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 345.502 | Formula: C19H27N3OS
  • H donors: 1 H acceptors: 1 LogP: 2.35 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CSCC1)[C@H]1NC[C@H](C1)N1CCC(CC1)c1ccccc1
  • InChi: 1S/C19H27N3OS/c23-19(22-10-11-24-14-22)18-12-17(13-20-18)21-8-6-16(7-9-21)15-4-2-1-3-5-15/h1-5,16-18,20H,6-14H2/t17-,18-/m0/s1
  • InChiKey: ZRRZCCILRVBHFY-ROUUACIJSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Dipeptidyl peptidase IV Starlite/ChEMBL References
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
Candida albicans dipeptidyl aminopeptidase B 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
Loa Loa (eye worm) prolyl oligopeptidase 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
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
Echinococcus granulosus 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
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 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 %
Onchocerca volvulus Dipeptidyl peptidase IV   767 aa 637 aa 27.0 %
Onchocerca volvulus Dipeptidyl peptidase IV   767 aa 789 aa 30.2 %
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 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.03 0.5749 0.5
Brugia malayi Polyprenyl synthetase family protein 0.03 0.5749 0.5749
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.03 0.5749 0.5
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative 0.03 0.5749 1
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative 0.03 0.5749 0.5
Giardia lamblia Farnesyl diphosphate synthase 0.03 0.5749 0.5
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) 0.03 0.5749 0.5
Schistosoma mansoni farnesyl pyrophosphate synthase 0.03 0.5749 0.5749
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0418 1 0.5
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0418 1 1
Trypanosoma brucei farnesyl pyrophosphate synthase 0.03 0.5749 1
Echinococcus granulosus farnesyl pyrophosphate synthase 0.03 0.5749 0.5749
Loa Loa (eye worm) prolyl oligopeptidase 0.0418 1 1
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0418 1 1
Trypanosoma cruzi farnesyl pyrophosphate synthase 0.03 0.5749 1
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.03 0.5749 0.5
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.03 0.5749 0.5
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.03 0.5749 1
Plasmodium vivax geranylgeranyl pyrophosphate synthase 0.03 0.5749 0.5
Leishmania major farnesyl pyrophosphate synthase 0.03 0.5749 1
Echinococcus multilocularis farnesyl pyrophosphate synthase 0.03 0.5749 0.5749
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0418 1 1
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.03 0.5749 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.6 nmol/L Inhibition of DPP4 in human plasma by fluorescence assay ChEMBL. 17317162
IC50 (binding) = 5.6 nmol/L Inhibition of DPP4 in human plasma by fluorescence assay ChEMBL. 17317162
IC50 (binding) = 9.6 nmol/L Inhibition of DPP4 in rat plasma by fluorescence assay ChEMBL. 17317162
IC50 (binding) = 9.6 nmol/L Inhibition of DPP4 in rat plasma by fluorescence assay ChEMBL. 17317162

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.