Detailed information for compound 345956

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 335.375 | Formula: C16H17NO5S
  • H donors: 2 H acceptors: 4 LogP: 1.95 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSCCC(C(=O)OC)/N=C/1\C(=C(O)c2c(C1=O)cccc2)O
  • InChi: 1S/C16H17NO5S/c1-22-16(21)11(7-8-23-2)17-12-13(18)9-5-3-4-6-10(9)14(19)15(12)20/h3-6,11,19-20H,7-8H2,1-2H3/b17-12-
  • InChiKey: WNMKVDOQTGURMS-ATVHPVEESA-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 hypothetical protein 0.0026 0 0.5
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0093 0.3632 0.3632
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0211 1 1
Plasmodium falciparum GAF domain-related protein, putative 0.0067 0.2231 1
Toxoplasma gondii hypothetical protein 0.0185 0.8598 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0211 1 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0211 1 1
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0211 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0093 0.364 0.364
Loa Loa (eye worm) hypothetical protein 0.0093 0.3632 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0211 1 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0211 1 1
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0211 1 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.0093 0.3632 1
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.0093 0.3632 0.3632
Mycobacterium tuberculosis Two component sensor histidine kinase DosT 0.0067 0.2231 0.5
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.0211 1 1
Toxoplasma gondii hypothetical protein 0.0067 0.2231 0.2594
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0211 1 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0085 0.3215 0.8852
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0211 1 1
Toxoplasma gondii GAF domain-containing protein 0.0067 0.2231 0.2594
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0211 1 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0211 1 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0211 1 1
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0211 1 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0211 1 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0093 0.3632 0.3632
Trichomonas vaginalis conserved hypothetical protein 0.0185 0.8598 0.8598
Mycobacterium ulcerans putative regulatory protein 0.0067 0.2231 0.5
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0211 1 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0093 0.3632 0.3632
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0211 1 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0211 1 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0211 1 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0211 1 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0031 0.0304 0.0353
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0093 0.3632 0.3632
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.008 0.2912 0.2912
Trichomonas vaginalis conserved hypothetical protein 0.0067 0.2231 0.2231
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0211 1 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0211 1 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0031 0.0304 0.0353
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0085 0.3215 0.3215
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0143 0.6368 0.6368
Plasmodium vivax hypothetical protein, conserved 0.0067 0.2231 1
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.0211 1 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0211 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0211 1 1
Toxoplasma gondii hypothetical protein 0.0067 0.2231 0.2594
Giardia lamblia Hypothetical protein 0.0026 0 0.5
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0211 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.008 0.2912 0.2912
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0211 1 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0211 1 1
Loa Loa (eye worm) hypothetical protein 0.0074 0.2606 0.7174
Mycobacterium ulcerans putative regulatory protein 0.0067 0.2231 0.5
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0143 0.6368 0.6368
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0085 0.3215 0.8852
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0211 1 1
Mycobacterium leprae conserved hypothetical protein 0.0067 0.2231 0.5
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0211 1 1
Loa Loa (eye worm) hypothetical protein 0.0067 0.2231 0.6141
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0211 1 1
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0093 0.3632 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0211 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0093 0.364 0.364
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.0067 0.2231 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0093 0.3632 0.3632
Mycobacterium tuberculosis Two component sensor histidine kinase DevS 0.0067 0.2231 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0185 0.8598 0.8598
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0143 0.6368 0.6368
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0026 0 0.5
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0211 1 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0211 1 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0211 1 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0085 0.3215 0.3215
Trichomonas vaginalis conserved hypothetical protein 0.0185 0.8598 0.8598
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0211 1 1

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 12.5 ug ml-1 Antifungal activity against Candida albicans ChEMBL. 16202590
MIC (functional) = 12.5 ug ml-1 Antifungal activity against Cryptococcus neoformans ChEMBL. 16202590
MIC (functional) = 12.5 ug ml-1 Antifungal activity against Trichophyton mentagrophytes ChEMBL. 16202590
MIC (functional) = 12.5 ug ml-1 Antifungal activity against Aspergillus fumigatus ChEMBL. 16202590
MIC (functional) = 12.5 ug ml-1 Antifungal activity against Candida albicans ChEMBL. 16202590
MIC (functional) = 12.5 ug ml-1 Antifungal activity against Cryptococcus neoformans ChEMBL. 16202590
MIC (functional) = 25 ug ml-1 Antifungal activity against Sporothrix schenckii ChEMBL. 16202590
MIC (functional) = 25 ug ml-1 Antifungal activity against Candida parapsilosis ChEMBL. 16202590
MIC (functional) = 25 ug ml-1 Antibacterial activity against Streptococcus faecalis ChEMBL. 16202590
MIC (functional) > 50 ug ml-1 Antibacterial activity against Klebsiella pneumoniae ChEMBL. 16202590
MIC (functional) > 50 ug ml-1 Antibacterial activity against Escherichia coli ChEMBL. 16202590
MIC (functional) > 50 ug ml-1 Antibacterial activity against Pseudomonas aeruginosa ChEMBL. 16202590
MIC (functional) > 50 ug ml-1 Antibacterial activity against Staphylococcus aureus ChEMBL. 16202590
MIC (functional) > 50 ug ml-1 Antibacterial activity against Escherichia coli ChEMBL. 16202590

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.

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