Detailed information for compound 1987672

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 431.83 | Formula: C16H18ClF4NO4S
  • H donors: 1 H acceptors: 3 LogP: 4.3 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cc(Cl)c(cc1F)OC[C@@H]1CC[C@@H](CC1)C(F)(F)F)NS(=O)(=O)C
  • InChi: 1S/C16H18ClF4NO4S/c1-27(24,25)22-15(23)11-6-12(17)14(7-13(11)18)26-8-9-2-4-10(5-3-9)16(19,20)21/h6-7,9-10H,2-5,8H2,1H3,(H,22,23)/t9-,10+
  • InChiKey: PNBGEHIKRCJVCN-AOOOYVTPSA-N  


Substructure search Similarity search

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 sodium channel, voltage-gated, type IX, alpha subunit Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis sodium channel protein Get druggable targets OG5_126819 All targets in OG5_126819
Echinococcus granulosus sodium channel protein Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania mexicana calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania donovani calcium channel protein, putative Get druggable targets OG5_126819 All targets in OG5_126819
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania infantum calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania braziliensis calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania major calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
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 cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0127 1 1
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0056 0.1325 0.1325
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0127 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0112 0.8091 0.7799
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0127 1 1
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0056 0.1325 0.1325
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0127 1 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.0056 0.1325 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0127 1 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0127 1 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0127 1 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0127 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0112 0.8091 0.7799
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0056 0.1325 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0127 1 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0087 0.5052 0.4296
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0127 1 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0127 1 1
Toxoplasma gondii hypothetical protein 0.0112 0.8091 0.5
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.0127 1 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0127 1 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0127 1 1
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0127 1 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0127 1 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0127 1 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0127 1 1
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0087 0.5052 0.4296
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0127 1 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0127 1 1
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0127 1 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0127 1 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0127 1 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0127 1 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0127 1 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0127 1 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0127 1 1
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.0127 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0127 1 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0127 1 1
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0127 1 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0127 1 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0127 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0112 0.8091 0.7799
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0127 1 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.1325 0.5
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0127 1 1
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0127 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 86 nM BindingDB_Patents: Radioligand Binding Assay. Radioligand Binding Studies: Saturation experiments. A representative compound of formula (I) was tritiated. Three tritiums were incorporated in place of methyl hydrogens to generate [3H]compound. Binding of this radioligand was preformed in 5 mL borosilicate glass test tubes at room temperature. Binding was initiated by adding membranes to increasing concentrations of [3H]compound in 100 mM NaCl, 20 mM Tris HCl, pH 7.4 buffer containing 0.01% w/v bovine serum albumin (BSA) for 18 h. Non-specific binding was determined in the presence of 1 uM unlabelled compound. After 18 h, the reactants were filtered through GF/C glass fiber filters presoaked in 0.5% w/v polyethylene imine. Filters were washed with 15 mL ice cold 100 mM NaCl, 20 mM Tris HCl, pH7.4 buffer containing 0.25% BSA to separate bound from free ligand. [3H]compound bound to filters was quantified by liquid scintillation counting.Competitive binding experiments. 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.