Detailed information for compound 516063

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 484.581 | Formula: C28H36O7
  • H donors: 1 H acceptors: 4 LogP: 2.41 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1=C(C)C(=O)O[C@@H](C1)[C@@]1(C)OC(=O)[C@@]23[C@H]1CCC3[C@H]1C(CC2)[C@]2(C)C(=O)CC[C@@H]([C@]32[C@H](C1)O3)O
  • InChi: 1S/C28H36O7/c1-13-11-21(33-23(31)14(13)2)26(4)18-6-5-17-15-12-22-28(34-22)20(30)8-7-19(29)25(28,3)16(15)9-10-27(17,18)24(32)35-26/h15-18,20-22,30H,5-12H2,1-4H3/t15-,16?,17?,18-,20+,21-,22-,25+,26-,27-,28-/m1/s1
  • InChiKey: PGJRQHKPPYIVQE-SDRAHNEZSA-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 0.3024 0.8409 0.9716
Trichomonas vaginalis conserved hypothetical protein 0.3107 0.8655 1
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.1401 0.359 0.2593
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.3024 0.8409 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.3024 0.8409 0.9716
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.3107 0.8655 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.1907 0.5093 0.5073
Echinococcus multilocularis high affinity cAMP specific 3',5' cyclic 0.2889 0.8008 0.952
Trichomonas vaginalis conserved hypothetical protein 0.0833 0.1903 0.2199
Toxoplasma gondii hypothetical protein 0.1074 0.2617 0.1773
Toxoplasma gondii GAF domain-containing protein 0.1074 0.2617 0.1773
Brugia malayi Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative 0.264 0.727 0.7259
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.3024 0.8409 0.9716
Plasmodium falciparum 3',5'-cyclic nucleotide phosphodiesterase, putative 0.1069 0.2602 0.9784
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0833 0.1903 0.2199
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0833 0.1903 0.2199
Plasmodium falciparum GAF domain-related protein, putative 0.1074 0.2617 1
Trichomonas vaginalis calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0833 0.1903 0.2199
Schistosoma mansoni calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase 0.264 0.727 0.863
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.3024 0.8409 1
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0979 0.2334 0.2741
Trichomonas vaginalis conserved hypothetical protein 0.219 0.5934 0.6856
Loa Loa (eye worm) hypothetical protein 0.2094 0.5649 0.5631
Loa Loa (eye worm) hypothetical protein 0.1812 0.481 0.4789
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.3024 0.8409 0.9716
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.3107 0.8655 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.3024 0.8409 0.9716
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0833 0.1903 0.2173
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0833 0.1903 0.2199
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0847 0.1943 0.01
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.1401 0.359 0.4185
Loa Loa (eye worm) hypothetical protein 0.0612 0.1245 0.1209
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.3024 0.8409 1
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.3024 0.8409 0.9716
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.1401 0.359 0.4185
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.3024 0.8409 0.9716
Loa Loa (eye worm) hypothetical protein 0.0612 0.1245 0.1209
Plasmodium vivax hypothetical protein, conserved 0.1074 0.2617 0.4237
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0833 0.1903 0.2173
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1907 0.5093 0.5885
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.3024 0.8409 0.9716
Loa Loa (eye worm) PDE1B protein 0.264 0.727 0.7259
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.1907 0.5093 0.6038
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.1401 0.359 0.2593
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.3024 0.8409 0.9716
Mycobacterium leprae conserved hypothetical protein 0.1074 0.2617 0.5
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.3024 0.8409 0.9716
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.1812 0.481 1
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.1812 0.481 0.5699
Echinococcus multilocularis high affinity cgmp specific 3' 5' cyclic 0.1069 0.2602 0.3061
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.3024 0.8409 0.9716
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.3024 0.8409 0.9716
Trichomonas vaginalis conserved hypothetical protein 0.0833 0.1903 0.2199
Trypanosoma brucei cAMP-specific phosphodiesterase 0.3024 0.8409 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.3107 0.8655 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.3024 0.8409 0.9716
Trichomonas vaginalis conserved hypothetical protein 0.219 0.5934 0.6856
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.1826 0.485 0.7312
Trichomonas vaginalis conserved hypothetical protein 0.219 0.5934 0.6856
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.3024 0.8409 0.9716
Toxoplasma gondii hypothetical protein 0.1074 0.2617 0.1773
Loa Loa (eye worm) hypothetical protein 0.2726 0.7524 0.7514
Toxoplasma gondii hypothetical protein 0.219 0.5934 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.3024 0.8409 0.9716
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0833 0.1903 0.2199
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0833 0.1903 0.2173
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.264 0.727 0.8639
Loa Loa (eye worm) hypothetical protein 0.1445 0.372 0.3695
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0979 0.2334 0.2741
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.1157 0.2863 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.3024 0.8409 0.9716
Trypanosoma brucei cAMP-specific phosphodiesterase 0.3024 0.8409 1
Loa Loa (eye worm) hypothetical protein 0.1074 0.2617 0.2588
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1907 0.5093 0.5885
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.3024 0.8409 0.9716
Mycobacterium tuberculosis Two component sensor histidine kinase DevS 0.1157 0.2863 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0916 0.2149 0.2482
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0916 0.2149 0.2482
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0833 0.1903 0.2173
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.3024 0.8409 0.9716
Schistosoma mansoni camp-specific cyclic nucleotide phosphodiesterase 0.1445 0.372 0.4359
Trichomonas vaginalis conserved hypothetical protein 0.1074 0.2617 0.3024
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.1812 0.481 0.5699
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.3024 0.8409 0.9716
Echinococcus granulosus high affinity cAMP specific 3'5' cyclic 0.2889 0.8008 0.952
Loa Loa (eye worm) calcium/calmodulin-stimulated cyclic nucleotide phosphodiesterase 0.1445 0.372 0.3695
Loa Loa (eye worm) hypothetical protein 0.0612 0.1245 0.1209
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.3024 0.8409 0.9716
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.1907 0.5093 0.5885
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.1069 0.2602 0.3014
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.1907 0.5093 0.6038
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0833 0.1903 0.2199
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A 0.0979 0.2334 0.2303
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.3024 0.8409 0.9716
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.195 0.5219 0.603
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0833 0.1903 0.2173
Loa Loa (eye worm) hypothetical protein 0.3559 1 1
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.3024 0.8409 0.9716
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.195 0.5219 0.603
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.1401 0.359 0.4241
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.3024 0.8409 1
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.1401 0.359 0.4241
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.1069 0.2602 0.1735
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.1812 0.481 0.567
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.3024 0.8409 1
Trypanosoma brucei cAMP phosphodiesterase A, putative 0.1401 0.359 0.2593
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.2094 0.5649 0.5631
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.195 0.5219 0.5097
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0979 0.2334 0.2303
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0833 0.1903 0.187
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.1812 0.481 0.5699
Leishmania major cAMP phosphodiesterase A, putative;with=GeneDB:LinJ18_V3.1100 0.1401 0.359 0.2593
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.1401 0.359 1
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0833 0.1903 0.2199
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.3024 0.8409 0.9716
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.3024 0.8409 0.9716
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.264 0.727 0.8639
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.1445 0.372 0.3695
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.2094 0.5649 0.6679
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.1812 0.481 0.5699
Echinococcus granulosus high affinity cgmp specific 3' 5' cyclic 0.1069 0.2602 0.3061
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.3024 0.8409 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0833 0.1903 0.2199
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.3024 0.8409 0.9716

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 6.4 ug ml-1 Trypanocidal activity against Trypanosoma cruzi Berenice after 72 hrs ChEMBL. 18053728

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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