Detailed information for compound 235940

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 437.257 | Formula: C12H16IN5O3S
  • H donors: 3 H acceptors: 5 LogP: -0.07 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCSC[C@@H]1O[C@@H]([C@H]([C@@H]1O)O)n1cnc2c1nc(I)nc2N
  • InChi: 1S/C12H16IN5O3S/c1-2-22-3-5-7(19)8(20)11(21-5)18-4-15-6-9(14)16-12(13)17-10(6)18/h4-5,7-8,11,19-20H,2-3H2,1H3,(H2,14,16,17)/t5-,7+,8?,11-/m1/s1
  • InChiKey: KNTRGNQLWHTVLA-INWNYVOZSA-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 0.055 0.1235 0.1804
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.055 0.1235 0.1804
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.055 0.1235 0.0808
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0849 0.3521 0.5325
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1246 0.6557 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1246 0.6557 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.1246 0.6557 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.1246 0.6557 1
Plasmodium falciparum plasmepsin IV 0.0575 0.1427 1
Trichomonas vaginalis conserved hypothetical protein 0.1246 0.6557 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.1246 0.6557 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.1246 0.6557 1
Mycobacterium ulcerans putative regulatory protein 0.0397 0.0063 0.5
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1246 0.6557 1
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.1246 0.6557 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.1246 0.6557 1
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0849 0.3521 0.5325
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0575 0.1427 0.114
Plasmodium falciparum plasmepsin VI 0.0575 0.1427 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1246 0.6557 1
Brugia malayi Integrin beta pat-3 precursor 0.066 0.2075 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1246 0.6557 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.1246 0.6557 1
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.1246 0.6557 1
Trichomonas vaginalis conserved hypothetical protein 0.1093 0.5385 0.8196
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0575 0.1427 0.2101
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.1246 0.6557 1
Trypanosoma brucei cAMP-specific phosphodiesterase 0.1246 0.6557 0.5
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.055 0.1235 0.0808
Loa Loa (eye worm) hypothetical protein 0.0575 0.1427 0.6779
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.1246 0.6557 1
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.1246 0.6557 0.6557
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.1246 0.6557 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1246 0.6557 1
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.0397 0.0063 0.5
Toxoplasma gondii hypothetical protein 0.1093 0.5385 1
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0575 0.1427 0.6779
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1246 0.6557 1
Mycobacterium ulcerans putative regulatory protein 0.0397 0.0063 0.5
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.055 0.1235 0.1235
Toxoplasma gondii aspartyl protease ASP1 0.0575 0.1427 0.2563
Schistosoma mansoni cathepsin D (A01 family) 0.1696 1 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1246 0.6557 1
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0575 0.1427 0.114
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.055 0.1235 0.1804
Trypanosoma brucei cAMP-specific phosphodiesterase 0.1246 0.6557 0.5
Plasmodium vivax plasmepsin IV, putative 0.0575 0.1427 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1246 0.6557 1
Mycobacterium tuberculosis Two component sensor histidine kinase DevS 0.0397 0.0063 0.5
Trichomonas vaginalis conserved hypothetical protein 0.1093 0.5385 0.8196
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1246 0.6557 1
Mycobacterium leprae conserved hypothetical protein 0.0397 0.0063 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1246 0.6557 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0575 0.1427 0.1427
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0575 0.1427 0.2563
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1246 0.6557 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1246 0.6557 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.1246 0.6557 1
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.1246 0.6557 1
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.1246 0.6557 1
Plasmodium vivax aspartyl proteinase, putative 0.0575 0.1427 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1246 0.6557 1
Trichomonas vaginalis conserved hypothetical protein 0.1093 0.5385 0.8196
Plasmodium falciparum plasmepsin I 0.0575 0.1427 1
Loa Loa (eye worm) integrin beta-2 0.066 0.2075 1
Mycobacterium tuberculosis Two component sensor histidine kinase DosT 0.0397 0.0063 0.5
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.1246 0.6557 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1246 0.6557 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.1246 0.6557 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1246 0.6557 1
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1246 0.6557 1
Loa Loa (eye worm) hypothetical protein 0.055 0.1235 0.5822
Plasmodium falciparum plasmepsin II 0.0575 0.1427 1

Activities

Activity type Activity value Assay description Source Reference
Emax (functional) = 14 % % inhibition of forskolin induced (10 uM) cAMP production compared to C1-IB-MECA through Adenosine A3 receptor expressed in CHO cells at 30 uM ChEMBL. 11784146
Emax (functional) = 100 % Maximum level of G-protein activation (Emax) compared to CGS 21680 through Adenosine A2A receptor expressed in CHO cells using cAMP assay ChEMBL. 11784146
Ki (binding) = 386 nM Ability to displace [3H]-DPCPX from Adenosine A1 receptor in rat cortical membrane ChEMBL. 11784146
Ki (binding) = 395 nM Binding affinity at human Adenosine A3 receptor expressed in HEK 293 cells by [125I]-AB MECA displacement. ChEMBL. 11784146
Ki (binding) = 1200 nM Binding affinity at Adenosine A2A receptor in rat striatal membrane by [3H]-ZM-241,385 displacement. ChEMBL. 11784146

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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