Detailed information for compound 322769

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 371.496 | Formula: C20H25N3O2S
  • H donors: 1 H acceptors: 3 LogP: 3.94 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: N[C@@H](C(=O)N1CCC[C@H]1C(=O)c1nc2c(s1)cccc2)C1CCCCC1
  • InChi: 1S/C20H25N3O2S/c21-17(13-7-2-1-3-8-13)20(25)23-12-6-10-15(23)18(24)19-22-14-9-4-5-11-16(14)26-19/h4-5,9,11,13,15,17H,1-3,6-8,10,12,21H2/t15-,17+/m0/s1
  • InChiKey: BOGRGBJASHXDLV-DOTOQJQBSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 leprae PROBABLE IRON-REGULATED PHOSPHOENOLPYRUVATE CARBOXYKINASE [GTP] PCKA (PHOSPHOENOLPYRUVATE CARBOXYLASE) (PEPCK)(PEP CARBOXYKINASE 0.1083 1 0.5
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.007 0.0161 0.5
Loa Loa (eye worm) phosphoenolpyruvate carboxykinase cytosolic family member 0.1083 1 1
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.007 0.0161 0.5
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.0885 0.8079 0.6021
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.007 0.0161 0.5
Loa Loa (eye worm) hypothetical protein 0.1083 1 1
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.007 0.0161 0.5
Echinococcus multilocularis phosphoenolpyruvate carboxykinase 0.1083 1 1
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0209 0.1511 0.1372
Brugia malayi prolyl oligopeptidase family protein 0.0209 0.1511 0.1511
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.1083 1 1
Brugia malayi phosphoenolpyruvate carboxykinase [GTP] 0.1083 1 1
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.007 0.0161 0.5
Brugia malayi prolyl oligopeptidase family protein 0.007 0.0161 0.0161
Schistosoma mansoni phosphoenolpyruvate carboxykinase 0.1083 1 1
Mycobacterium ulcerans phosphoenolpyruvate carboxykinase 0.1083 1 0.5
Chlamydia trachomatis phosphoenolpyruvate carboxykinase 0.1083 1 0.5
Echinococcus granulosus phosphoenolpyruvate carboxykinase 0.1083 1 1
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.1083 1 1
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.1083 1 1
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.1083 1 1
Treponema pallidum phosphoenolpyruvate carboxykinase 0.1083 1 0.5
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.0885 0.8079 0.6021
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0209 0.1511 0.1372
Brugia malayi hypothetical protein 0.0388 0.3252 0.3252
Giardia lamblia Phosphoenolpyruvate carboxykinase 0.1083 1 0.5
Loa Loa (eye worm) prolyl oligopeptidase 0.0209 0.1511 0.1511
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.007 0.0161 0.5
Mycobacterium tuberculosis Probable iron-regulated phosphoenolpyruvate carboxykinase [GTP] PckA (phosphoenolpyruvate carboxylase) (PEPCK)(pep carboxykinase 0.1083 1 0.5
Onchocerca volvulus 0.0885 0.8079 1
Loa Loa (eye worm) phosphoenolpyruvate carboxykinase 0.1083 1 1
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0209 0.1511 0.1372
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.1083 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 50 nM Inhibitory concentration against dipeptidyl peptidase IV ChEMBL. 15482928

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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