Detailed information for compound 821088

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 417.522 | Formula: C21H27N3O4S
  • H donors: 1 H acceptors: 4 LogP: 2.01 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCS(=O)(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc(cc1)OC
  • InChi: 1S/C21H27N3O4S/c1-4-11-29(26,27)23-13-20-15(2)22-12-17-14-24(10-9-19(17)20)21(25)16-5-7-18(28-3)8-6-16/h5-8,12,23H,4,9-11,13-14H2,1-3H3
  • InChiKey: ZOGLGINDJFILSU-UHFFFAOYSA-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
Giardia lamblia Phosphoenolpyruvate carboxykinase 0.0895 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0073 0.0003 0.0003
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.0895 1 1
Echinococcus granulosus phosphoenolpyruvate carboxykinase 0.0895 1 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.01 0.0324 0.0324
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.0895 1 1
Trichomonas vaginalis conserved hypothetical protein 0.01 0.0324 0.0324
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.0895 1 1
Loa Loa (eye worm) phosphoenolpyruvate carboxykinase 0.0895 1 1
Schistosoma mansoni phosphoenolpyruvate carboxykinase 0.0895 1 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.01 0.0324 0.0324
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.01 0.0324 0.0324
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.01 0.0324 0.0324
Loa Loa (eye worm) phosphoenolpyruvate carboxykinase cytosolic family member 0.0895 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0073 0.0003 0.0003
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.01 0.0324 0.0324
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.01 0.0324 0.0324
Chlamydia trachomatis phosphoenolpyruvate carboxykinase 0.0895 1 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.01 0.0324 0.0324
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.01 0.0324 1
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.0767 0.8434 0.8434
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.062 0.6654 0.5078
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.01 0.0324 0.0324
Echinococcus multilocularis phosphoenolpyruvate carboxykinase 0.0895 1 1
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.01 0.0324 0.0324
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.01 0.0324 0.0324
Mycobacterium tuberculosis Probable iron-regulated phosphoenolpyruvate carboxykinase [GTP] PckA (phosphoenolpyruvate carboxylase) (PEPCK)(pep carboxykinase 0.0895 1 0.5
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.01 0.0324 0.0324
Toxoplasma gondii hypothetical protein 0.0073 0.0003 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.01 0.0324 0.0324
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.01 0.0324 0.0324
Loa Loa (eye worm) hypothetical protein 0.062 0.6654 0.0876
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.01 0.0324 0.0324
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.0767 0.8434 0.8434
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.01 0.0324 1
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.0895 1 1
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.01 0.0324 0.0324
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.01 0.0324 0.0324
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.0465 0.4768 0.4768
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.01 0.0324 0.0324
Onchocerca volvulus 0.0767 0.8434 0.5
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.01 0.0324 0.0324
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.01 0.0324 0.0324
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.01 0.0324 0.0324
Mycobacterium leprae PROBABLE IRON-REGULATED PHOSPHOENOLPYRUVATE CARBOXYKINASE [GTP] PCKA (PHOSPHOENOLPYRUVATE CARBOXYLASE) (PEPCK)(PEP CARBOXYKINASE 0.0895 1 0.5
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.01 0.0324 0.0324
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.01 0.0324 0.0324
Brugia malayi phosphoenolpyruvate carboxykinase [GTP] 0.0895 1 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.01 0.0324 1
Treponema pallidum phosphoenolpyruvate carboxykinase 0.0895 1 0.5
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.0895 1 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.01 0.0324 0.0324
Trypanosoma brucei cAMP-specific phosphodiesterase 0.01 0.0324 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.01 0.0324 0.0324
Loa Loa (eye worm) hypothetical protein 0.0895 1 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.01 0.0324 0.0324
Mycobacterium ulcerans phosphoenolpyruvate carboxykinase 0.0895 1 0.5
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.01 0.0324 0.0324
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.01 0.0324 0.0324
Trichomonas vaginalis conserved hypothetical protein 0.0073 0.0003 0.0003
Trypanosoma brucei cAMP-specific phosphodiesterase 0.01 0.0324 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.01 0.0324 0.0324

Activities

No activities found for this compound.

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.

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