Detailed information for compound 328102

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 430.408 | Formula: C21H22N2O8
  • H donors: 4 H acceptors: 8 LogP: 1.77 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1cc(C(=O)C)c(cc1OCc1cccc(n1)C(=O)NC(C(=O)O)CC(=O)O)O
  • InChi: 1S/C21H22N2O8/c1-3-12-7-14(11(2)24)17(25)9-18(12)31-10-13-5-4-6-15(22-13)20(28)23-16(21(29)30)8-19(26)27/h4-7,9,16,25H,3,8,10H2,1-2H3,(H,23,28)(H,26,27)(H,29,30)
  • InChiKey: FRWZKRLEMTXUMX-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
Leishmania braziliensis cAMP specific 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 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, 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 calcium/calmodulin-dependent 3,5-cyclic nucleotide 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
Trichomonas vaginalis cGMP-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 cAMP-specific 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 cyclic nucleotide 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 cGMP-inhibited 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 calcium/calmodulin-dependent 3,5-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
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
Trichomonas vaginalis high-affinity 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
Leishmania donovani 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 rod cGMP-specific 3,5-cyclic 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 cAMP-specific phosphodiesterase, putative 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
Schistosoma japonicum Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11, 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 conserved hypothetical protein 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-dependent 3,5-cyclic 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
Trypanosoma cruzi 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
Leishmania infantum 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
Trypanosoma brucei gambiense cAMP-specific 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
Trichomonas vaginalis cAMP-specific 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 cGMP-dependent 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 expressed protein 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
Trypanosoma congolense cAMP-specific phosphodiesterase 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 high-affinity cGMP-specific 3,5-cyclic 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
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
Toxoplasma gondii hypothetical protein 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 rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 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
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0169 0.04 1
Trichomonas vaginalis conserved hypothetical protein 0.0134 0.0068 0.1339
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0169 0.04 1
Toxoplasma gondii hypothetical protein 0.0134 0.0068 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0169 0.04 1
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.0128 0.0016 0.0028
Echinococcus granulosus acetylcholinesterase 0.0743 0.5749 0.817
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0169 0.04 1
Trichomonas vaginalis conserved hypothetical protein 0.0134 0.0068 0.1339
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0128 0.0016 0.0023
Brugia malayi Carboxylesterase family protein 0.0743 0.5749 0.817
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0169 0.04 1
Echinococcus granulosus carboxylesterase 5A 0.0743 0.5749 0.817
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0169 0.04 1
Echinococcus granulosus acetylcholinesterase 0.0743 0.5749 0.817
Loa Loa (eye worm) carboxylesterase 0.0743 0.5749 0.8575
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0881 0.7036 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0169 0.04 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0337 0.1966 0.342
Echinococcus granulosus carbonic anhydrase II 0.0337 0.1966 0.2794
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0169 0.04 1
Plasmodium falciparum carbonic anhydrase 0.0126 0 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0169 0.04 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0169 0.04 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0169 0.04 1
Echinococcus multilocularis acetylcholinesterase 0.0743 0.5749 0.817
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0337 0.1966 0.342
Trichomonas vaginalis conserved hypothetical protein 0.0134 0.0068 0.1339
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0337 0.1966 0.2794
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0169 0.04 1
Trichomonas vaginalis conserved hypothetical protein 0.0169 0.04 1
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0881 0.7036 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0169 0.04 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0169 0.04 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0169 0.04 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0169 0.04 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0743 0.5749 1
Trypanosoma brucei carbonic anhydrase-like protein 0.0337 0.1966 1
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0169 0.04 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0743 0.5749 0.8575
Echinococcus multilocularis carboxylesterase 5A 0.0743 0.5749 0.817
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0169 0.04 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0169 0.04 1
Loa Loa (eye worm) hypothetical protein 0.0743 0.5749 0.8575
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.0169 0.04 0.0696
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0169 0.04 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0169 0.04 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.1198 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0845 0.6704 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0169 0.04 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.0881 0.7036 1
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.0169 0.04 0.0569
Loa Loa (eye worm) hypothetical protein 0.0753 0.5842 0.8715
Loa Loa (eye worm) carbonic anhydrase 3 0.0337 0.1966 0.2933
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0169 0.04 1
Echinococcus multilocularis carbonic anhydrase II 0.0337 0.1966 0.2794
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0337 0.1966 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0169 0.04 1
Loa Loa (eye worm) hypothetical protein 0.0128 0.0016 0.0024
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.1114 0.9213 0.5
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0169 0.04 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0337 0.1966 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0337 0.1966 0.2933
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0169 0.04 1
Brugia malayi Carboxylesterase family protein 0.0743 0.5749 0.817
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0169 0.04 1
Loa Loa (eye worm) hypothetical protein 0.0743 0.5749 0.8575
Leishmania major carbonic anhydrase-like protein 0.0337 0.1966 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0337 0.1966 0.2794
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0169 0.04 1
Echinococcus multilocularis acetylcholinesterase 0.0743 0.5749 0.817
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.0169 0.04 0.0569

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.93 uM Inhibitory concentration against Phosphodiesterase type 5 ChEMBL. 16005625
IC50 (binding) = 2.93 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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