Detailed information for compound 153444

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 259.325 | Formula: C10H17N3O3S
  • H donors: 1 H acceptors: 4 LogP: -0.4 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC([C@@H](C(=O)N1CS(=O)(=O)C[C@H]1C#N)N)C
  • InChi: 1S/C10H17N3O3S/c1-3-7(2)9(12)10(14)13-6-17(15,16)5-8(13)4-11/h7-9H,3,5-6,12H2,1-2H3/t7?,8-,9+/m1/s1
  • InChiKey: NVFXPOLAOQFLQA-ASODMVGOSA-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 4 Starlite/ChEMBL No 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 multilocularis dipeptidyl aminopeptidaseprotein 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
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 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
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

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
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.1222 1 1
Chlamydia trachomatis deoxyuridine 5'-triphosphate nucleotidohydrolase 0.1222 1 1
Trichomonas vaginalis deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.1222 1 0.5
Echinococcus multilocularis dUTP pyrophosphatase 0.1222 1 1
Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase 0.1222 1 0.5
Toxoplasma gondii deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.1222 1 0.5
Echinococcus granulosus dUTP pyrophosphatase 0.1222 1 1
Plasmodium vivax deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.1222 1 0.5
Entamoeba histolytica hypothetical protein 0.1222 1 1
Mycobacterium ulcerans deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0424 0.2124 0.5
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.1222 1 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.1222 1 1
Loa Loa (eye worm) dUTP diphosphatase 0.1222 1 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.1222 1 1
Schistosoma mansoni deoxyuridine 5'-triphosphate nucleotidohydrolase 0.1222 1 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.1222 1 1
Entamoeba histolytica hypothetical protein 0.0798 0.5811 0.4682
Mycobacterium leprae PROBABLE DEOXYCYTIDINE TRIPHOSPHATE DEAMINASE DCD (DCTP DEAMINASE) 0.0424 0.2124 0.5
Entamoeba histolytica hypothetical protein 0.1222 1 1
Entamoeba histolytica hypothetical protein 0.0798 0.5811 0.4682
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0209 0 0.5
Mycobacterium tuberculosis Probable deoxycytidine triphosphate deaminase Dcd (dCTP deaminase) 0.0424 0.2124 0.5
Treponema pallidum deoxyuridine 5'-triphosphate nucleotidohydrolase (dut) 0.1222 1 0.5
Mycobacterium ulcerans deoxycytidine triphosphate deaminase 0.0424 0.2124 0.5
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.1222 1 1
Wolbachia endosymbiont of Brugia malayi dUTPase 0.1222 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 21 nM Inhibition of human Dipeptidyl peptidase IV ChEMBL. No reference
Ki (binding) = 21 nM Inhibition of human Dipeptidyl peptidase IV ChEMBL. No reference
T1/2 (ADMET) = 4 hr Half life period of the compound in aqueous solution ChEMBL. No reference

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

No literature references available for this target.

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