Detailed information for compound 330092

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 402.398 | Formula: C20H22N2O7
  • H donors: 3 H acceptors: 6 LogP: 2.18 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1cc(C(=O)C)c(cc1OCc1cccc(n1)C(=O)NCOCC(=O)O)O
  • InChi: 1S/C20H22N2O7/c1-3-13-7-15(12(2)23)17(24)8-18(13)29-9-14-5-4-6-16(22-14)20(27)21-11-28-10-19(25)26/h4-8,24H,3,9-11H2,1-2H3,(H,21,27)(H,25,26)
  • InChiKey: JUTLQDHTMCNQBF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens phosphodiesterase 5A, cGMP-specific Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trypanosoma congolense cAMP-specific phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Leishmania infantum cAMP specific phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Schistosoma japonicum expressed protein Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Leishmania mexicana cAMP specific phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Toxoplasma gondii hypothetical protein Get druggable targets OG5_127318 All targets in OG5_127318
Leishmania mexicana cAMP specific phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trypanosoma cruzi cAMP specific phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Leishmania infantum cAMP specific phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Candida albicans similar to S. cerevisiae PDE2 (YOR360C) cAMP phosphodiesterase Get druggable targets OG5_127318 All targets in OG5_127318
Trypanosoma cruzi cAMP specific phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase Get druggable targets OG5_127318 All targets in OG5_127318
Leishmania braziliensis cAMP specific phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase Get druggable targets OG5_127318 All targets in OG5_127318
Trypanosoma brucei gambiense cAMP-specific phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trypanosoma cruzi cAMP specific phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Leishmania donovani cAMP specific phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Candida albicans similar to S. cerevisiae PDE2 (YOR360C) cAMP phosphodiesterase Get druggable targets OG5_127318 All targets in OG5_127318
Trypanosoma cruzi cAMP specific phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Schistosoma japonicum Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trypanosoma brucei gambiense cAMP-specific phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trypanosoma congolense cAMP-specific phosphodiesterase Get druggable targets OG5_127318 All targets in OG5_127318
Leishmania braziliensis cAMP specific phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trypanosoma brucei cAMP-specific phosphodiesterase Get druggable targets OG5_127318 All targets in OG5_127318
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Schistosoma japonicum Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11, putative Get druggable targets OG5_127318 All targets in OG5_127318
Schistosoma japonicum Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127318 All targets in OG5_127318
Trypanosoma brucei cAMP-specific phosphodiesterase Get druggable targets OG5_127318 All targets in OG5_127318
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
Brugia malayi Phorbol esters/diacylglycerol binding domain 0.0125 0.0512 0.0068
Echinococcus granulosus C2 calcium dependent membrane targeting 0.0139 0.0706 0.0706
Echinococcus granulosus serine:threonine protein kinase N2 0.0171 0.1134 0.1134
Echinococcus granulosus protein kinase c epsilon type 0.0393 0.4107 0.4107
Schistosoma mansoni serine/threonine protein kinase 0.0171 0.1134 0.0704
Loa Loa (eye worm) hypothetical protein 0.0522 0.5844 0.6048
Echinococcus granulosus protein kinase c iota type 0.0292 0.2755 0.2755
Trichomonas vaginalis AGC family protein kinase 0.0171 0.1134 1
Trichomonas vaginalis AGC family protein kinase 0.0171 0.1134 1
Loa Loa (eye worm) hypothetical protein 0.0614 0.7068 0.7424
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0171 0.1134 0.0704
Brugia malayi C1-like domain containing protein 0.0125 0.0512 0.0068
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.0171 0.1134 0.0704
Echinococcus granulosus protein kinase C gamma type 0.0711 0.8379 0.8379
Echinococcus multilocularis serine:threonine protein kinase N2 0.0171 0.1134 0.0704
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0393 0.4107 0.4096
Schistosoma mansoni serine/threonine protein kinase 0.0125 0.0512 0.0052
Entamoeba histolytica protein kinase, putative 0.0171 0.1134 1
Echinococcus multilocularis serine:threonine protein kinase N2 0.0254 0.2243 0.1866
Schistosoma mansoni serine/threonine protein kinase 0.0125 0.0512 0.0052
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0832 1 1
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.0171 0.1134 0.1134
Schistosoma mansoni serine/threonine protein kinase 0.0171 0.1134 0.0704
Entamoeba histolytica protein kinase, putative 0.0171 0.1134 1
Echinococcus granulosus guanine nucleotide exchange factor VAV2 0.0121 0.0463 0.0463
Echinococcus multilocularis protein kinase c iota type 0.0292 0.2755 0.2403
Brugia malayi protein kinase C II. 0.0393 0.4107 0.4995
Schistosoma mansoni serine/threonine protein kinase 0.0832 1 1
Echinococcus multilocularis serine threonine protein kinase 0.0711 0.8379 0.8301
Echinococcus granulosus protein kinase c eta type 0.0121 0.0463 0.0463
Echinococcus granulosus Diacylglycerol kinase theta 0.0121 0.0463 0.0463
Brugia malayi Protein kinase domain containing protein 0.0171 0.1134 0.0921
Schistosoma mansoni serine/threonine protein kinase 0.0832 1 1
Loa Loa (eye worm) AGC/PKC/IOTA protein kinase 0.0125 0.0512 0.0056
Echinococcus granulosus Serine/threonine-protein kinase Genghis Khan 0.0125 0.0512 0.0512
Brugia malayi Hr1 repeat family protein 0.0171 0.1134 0.0921
Echinococcus granulosus myotubularin protein 13 0.0121 0.0463 0.0463
Loa Loa (eye worm) hypothetical protein 0.0643 0.7465 0.787
Echinococcus granulosus RNA directed DNA polymerase 0.0522 0.5844 0.5844
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.0171 0.1134 0.0704
Trichomonas vaginalis AGC family protein kinase 0.0171 0.1134 1
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0125 0.0512 0.0056
Entamoeba histolytica diacylglycerol kinase, putative 0.0121 0.0463 0.4079
Echinococcus multilocularis protein kinase c epsilon type 0.0393 0.4107 0.3821
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0171 0.1134 0.1134
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0171 0.1134 0.0755
Trichomonas vaginalis AGC family protein kinase 0.0171 0.1134 1
Schistosoma mansoni protein kinase C mu 0.0125 0.0512 0.0052
Trypanosoma brucei rac serine-threonine kinase, putative 0.0171 0.1134 0.5
Brugia malayi protein kinase C3,putative 0.0125 0.0512 0.0068
Entamoeba histolytica protein kinase, putative 0.0171 0.1134 1
Echinococcus multilocularis serine:threonine protein kinase MRCK beta 0.0125 0.0512 0.0052
Loa Loa (eye worm) AGC/NDR protein kinase 0.0171 0.1134 0.0755
Echinococcus multilocularis serine:threonine protein kinase 38 0.0171 0.1134 0.0704
Loa Loa (eye worm) hypothetical protein 0.0734 0.8688 0.9245
Entamoeba histolytica diacylglycerol kinase, putative 0.0121 0.0463 0.4079
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0171 0.1134 0.0755
Brugia malayi p70 ribosomal S6 kinase beta 0.0171 0.1134 0.0921
Brugia malayi Protein kinase domain containing protein 0.0171 0.1134 0.0921
Entamoeba histolytica hypothetical protein 0.0121 0.0463 0.4079
Trichomonas vaginalis AGC family protein kinase 0.0171 0.1134 1
Brugia malayi Protein kinase domain containing protein 0.0125 0.0512 0.0068
Schistosoma mansoni atypical protein kinase C 0.0292 0.2755 0.2403
Onchocerca volvulus 0.0614 0.7068 1
Schistosoma mansoni serine/threonine protein kinase 0.0171 0.1134 0.0704
Trichomonas vaginalis AGC family protein kinase 0.0171 0.1134 1
Schistosoma mansoni unc-13 (munc13) 0.0139 0.0706 0.0255
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0171 0.1134 0.0755
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0544 0.6136 0.6377
Trichomonas vaginalis AGC family protein kinase 0.0171 0.1134 1
Echinococcus granulosus Rac GTPase activating protein 1 0.0121 0.0463 0.0463
Brugia malayi Protein kinase c protein 2 0.0665 0.7757 1
Echinococcus multilocularis RNA directed DNA polymerase 0.0522 0.5844 0.5642
Loa Loa (eye worm) hypothetical protein 0.0785 0.936 1
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.0171 0.1134 0.1134
Loa Loa (eye worm) hypothetical protein 0.0139 0.0706 0.0273
Onchocerca volvulus 0.0139 0.0706 0.0368
Echinococcus multilocularis C2 calcium dependent membrane targeting 0.0139 0.0706 0.0255
Trichomonas vaginalis AGC family protein kinase 0.0171 0.1134 1
Schistosoma mansoni unc-13 (munc13) 0.0139 0.0706 0.0255
Echinococcus granulosus unc 13 munc13 0.0139 0.0706 0.0706
Schistosoma mansoni serine/threonine protein kinase 0.0393 0.4107 0.3821
Trichomonas vaginalis AGC family protein kinase 0.0171 0.1134 1
Echinococcus multilocularis unc 13 (munc13) 0.0139 0.0706 0.0255
Schistosoma mansoni protein kinase C 0.0139 0.0706 0.0255
Loa Loa (eye worm) AGC/AKT protein kinase 0.0171 0.1134 0.0755
Entamoeba histolytica protein kinase, putative 0.0171 0.1134 1
Schistosoma mansoni serine/threonine kinase 0.0171 0.1134 0.0704
Toxoplasma gondii AGC kinase 0.0171 0.1134 1
Trichomonas vaginalis AGC family protein kinase 0.0171 0.1134 1
Echinococcus granulosus N chimaerin 0.0121 0.0463 0.0463
Schistosoma mansoni serine/threonine protein kinase 0.0171 0.1134 0.0704
Loa Loa (eye worm) hypothetical protein 0.0614 0.7068 0.7424
Echinococcus granulosus raf serine:threonine protein kinase 0.0121 0.0463 0.0463
Trichomonas vaginalis AGC family protein kinase 0.0171 0.1134 1
Echinococcus granulosus NDR protein kinase 0.0171 0.1134 0.1134
Brugia malayi Protein kinase domain containing protein 0.0171 0.1134 0.0921
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0522 0.5844 0.5642
Loa Loa (eye worm) AGC/PKN protein kinase 0.0171 0.1134 0.0755
Loa Loa (eye worm) hypothetical protein 0.0614 0.7068 0.7424
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0171 0.1134 0.0755

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.27 uM Inhibitory concentration against Phosphodiesterase type 5 ChEMBL. 16005625
IC50 (binding) = 0.27 uM Inhibitory concentration against Phosphodiesterase type 5 ChEMBL. 16005625

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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