Detailed information for compound 1647197

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 356.354 | Formula: C13H16N4O6S
  • H donors: 3 H acceptors: 4 LogP: 0.91 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)OCCOCNC(=S)N/N=C/c1cc(ccc1O)[N+](=O)[O-]
  • InChi: 1S/C13H16N4O6S/c1-9(18)23-5-4-22-8-14-13(24)16-15-7-10-6-11(17(20)21)2-3-12(10)19/h2-3,6-7,19H,4-5,8H2,1H3,(H2,14,16,24)/b15-7+
  • InChiKey: UWDFAODCUKGBFG-VIZOYTHASA-N  


Substructure search Similarity search

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
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0144 0.075 0.5
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.02 0.1144 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0144 0.075 0.5
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.0144 0.075 0.3745
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0144 0.075 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0144 0.075 0.5
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0144 0.075 0.075
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0144 0.075 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0144 0.075 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0144 0.075 0.5
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.02 0.1144 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0144 0.075 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0144 0.075 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0144 0.075 0.5
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0144 0.075 0.3745
Giardia lamblia hypothetical protein 0.0144 0.075 0.5
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.0144 0.075 0.075
Loa Loa (eye worm) calcium/calmodulin-stimulated cyclic nucleotide phosphodiesterase 0.0144 0.075 0.3745
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0144 0.075 0.5
Loa Loa (eye worm) hypothetical protein 0.0144 0.075 0.3745
Leishmania major cAMP phosphodiesterase A, putative;with=GeneDB:LinJ18_V3.1100 0.02 0.1144 1
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0144 0.075 0.3745
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0144 0.075 0.5
Loa Loa (eye worm) hypothetical protein 0.0144 0.075 0.3745
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0144 0.075 0.075
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0144 0.075 0.3745
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0144 0.075 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0144 0.075 0.5
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0144 0.075 0.075
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0144 0.075 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0144 0.075 0.5
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.0144 0.075 0.075
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0144 0.075 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0144 0.075 0.5
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0144 0.075 0.075
Plasmodium falciparum 3',5'-cyclic nucleotide phosphodiesterase, putative 0.1459 1 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0144 0.075 0.5
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0322 0.2003 0.2003
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0144 0.075 0.5
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.0144 0.075 0.075
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0144 0.075 0.075
Echinococcus multilocularis high affinity cAMP specific 3',5' cyclic 0.0144 0.075 0.075
Trichomonas vaginalis conserved hypothetical protein 0.0144 0.075 0.5
Schistosoma mansoni camp-specific cyclic nucleotide phosphodiesterase 0.0144 0.075 0.075
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.0144 0.075 0.075
Trypanosoma brucei cAMP phosphodiesterase A, putative 0.02 0.1144 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0144 0.075 0.5
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0144 0.075 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0144 0.075 0.5
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.02 0.1144 0.1144
Schistosoma mansoni calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase 0.0322 0.2003 0.2003
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0144 0.075 0.5
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0144 0.075 0.5
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0144 0.075 0.5
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0144 0.075 0.075
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0144 0.075 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0144 0.075 0.5
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0144 0.075 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0144 0.075 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0144 0.075 0.5
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0144 0.075 0.075
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0144 0.075 0.5
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0144 0.075 0.075
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.02 0.1144 0.1144
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0144 0.075 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0144 0.075 0.5
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.02 0.1144 1
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0144 0.075 0.5
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0144 0.075 0.075
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0144 0.075 0.5
Loa Loa (eye worm) hypothetical protein 0.0144 0.075 0.3745
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0144 0.075 0.5
Loa Loa (eye worm) PDE1B protein 0.0322 0.2003 1
Trichomonas vaginalis calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0144 0.075 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0144 0.075 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0144 0.075 0.5
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0144 0.075 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0144 0.075 0.5
Echinococcus multilocularis high affinity cgmp specific 3' 5' cyclic 0.1459 1 1
Giardia lamblia Hypothetical protein 0.0144 0.075 0.5
Loa Loa (eye worm) hypothetical protein 0.0144 0.075 0.3745
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0144 0.075 0.3745
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0144 0.075 0.075
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0144 0.075 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0144 0.075 0.5
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0144 0.075 0.075
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.1459 1 1
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0322 0.2003 0.2003
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0144 0.075 0.075
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.1459 1 1
Echinococcus granulosus high affinity cAMP specific 3'5' cyclic 0.0144 0.075 0.075
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.02 0.1144 0.0426
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0144 0.075 0.5
Brugia malayi Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative 0.0322 0.2003 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.02 0.1144 0.0426
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0144 0.075 0.5

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) 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.

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