Detailed information for compound 332312

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 406.458 | Formula: C21H18N4O3S
  • H donors: 3 H acceptors: 4 LogP: 2.7 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)Cc1csc(n1)NC(=O)C1C=CN(c2c1cccc2)c1ccccc1
  • InChi: 1S/C21H18N4O3S/c26-19(24-28)12-14-13-29-21(22-14)23-20(27)17-10-11-25(15-6-2-1-3-7-15)18-9-5-4-8-16(17)18/h1-11,13,17,28H,12H2,(H,24,26)(H,22,23,27)
  • InChiKey: IZGDUNLRMAOQTD-UHFFFAOYSA-N  

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 1C, calmodulin-dependent 70kDa References
Homo sapiens phosphodiesterase 5A, cGMP-specific Starlite/ChEMBL References
Homo sapiens phosphodiesterase 1A, calmodulin-dependent References
Homo sapiens phosphodiesterase 1B, calmodulin-dependent Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trypanosoma congolense 3', 5'-cyclic nucleotide phosphodiesterase, putative Get druggable targets OG5_128202 All targets in OG5_128202
Trichomonas vaginalis cGMP-dependent 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
Trypanosoma cruzi cAMP phosphodiesterase A, putative Get druggable targets OG5_128202 All targets in OG5_128202
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 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 infantum cAMP phosphodiesterase A Get druggable targets OG5_128202 All targets in OG5_128202
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase Get druggable targets OG5_127318 All targets in OG5_127318
Neospora caninum hypothetical protein Get druggable targets OG5_128202 All targets in OG5_128202
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
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
Trichomonas vaginalis conserved hypothetical protein 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 cGMP-specific 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Cryptosporidium parvum cGMP phosphodiesterase A4 Get druggable targets OG5_128202 All targets in OG5_128202
Schistosoma japonicum hypothetical protein Get druggable targets OG5_128202 All targets in OG5_128202
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative Get druggable targets OG5_128202 All targets in OG5_128202
Trypanosoma brucei 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
Candida albicans similar to S. cerevisiae PDE2 (YOR360C) cAMP 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 cyclic nucleotide 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 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
Leishmania infantum cAMP specific 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
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein Get druggable targets OG5_128202 All targets in OG5_128202
Cryptosporidium hominis cGMP phosphodiesterase A4 Get druggable targets OG5_128202 All targets in OG5_128202
Neospora caninum hypothetical protein Get druggable targets OG5_128202 All targets in OG5_128202
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide 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
Trypanosoma brucei gambiense 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 cGMP-inhibited 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Leishmania mexicana phosphodiesterase, putative Get druggable targets OG5_128202 All targets in OG5_128202
Brugia malayi Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative Get druggable targets OG5_128202 All targets in OG5_128202
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic Get druggable targets OG5_128202 All targets in OG5_128202
Trichomonas vaginalis cAMP-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
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
Trypanosoma brucei gambiense 3, 5-cyclic nucleotide phosphodiesterase, putative Get druggable targets OG5_128202 All targets in OG5_128202
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
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Leishmania braziliensis cAMP phosphodiesterase A, putative;with=GeneDB:LinJ18_V3.1100 Get druggable targets OG5_128202 All targets in OG5_128202
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic 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/cGMP cyclic nucleotide phosphodiesterase, putative 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
Schistosoma japonicum Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11, putative Get druggable targets OG5_127318 All targets in OG5_127318
Schistosoma mansoni calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase Get druggable targets OG5_128202 All targets in OG5_128202
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein Get druggable targets OG5_128202 All targets in OG5_128202
Trichomonas vaginalis rod 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
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
Neospora caninum 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_128202 All targets in OG5_128202
Candida albicans similar to S. cerevisiae PDE2 (YOR360C) cAMP phosphodiesterase 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
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic Get druggable targets OG5_128202 All targets in OG5_128202
Leishmania infantum cAMP specific 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 brucei cAMP-specific phosphodiesterase Get druggable targets OG5_127318 All targets in OG5_127318
Leishmania donovani phosphodiesterase, putative Get druggable targets OG5_128202 All targets in OG5_128202
Trichomonas vaginalis 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
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic Get druggable targets OG5_128202 All targets in OG5_128202
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trypanosoma brucei cAMP phosphodiesterase A, putative Get druggable targets OG5_128202 All targets in OG5_128202
Leishmania mexicana cAMP specific phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trypanosoma cruzi cAMP phosphodiesterase A, putative Get druggable targets OG5_128202 All targets in OG5_128202
Schistosoma japonicum expressed 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
Loa Loa (eye worm) PDE1B protein Get druggable targets OG5_128202 All targets in OG5_128202
Leishmania major cAMP phosphodiesterase A, putative;with=GeneDB:LinJ18_V3.1100 Get druggable targets OG5_128202 All targets in OG5_128202
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 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 cAMP-specific phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic Get druggable targets OG5_128202 All targets in OG5_128202
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative phosphodiesterase 1B, calmodulin-dependent 536 aa 465 aa 28.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0245 0.2891 0.2891
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0101 0.0644 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0101 0.0644 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0101 0.0644 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0101 0.0644 1
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0245 0.2891 1
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.0101 0.0644 0.0644
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0101 0.0644 1
Trichomonas vaginalis conserved hypothetical protein 0.0065 0.0077 0.1196
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0101 0.0644 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0101 0.0644 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0101 0.0644 0.1404
Trypanosoma brucei cAMP phosphodiesterase A, putative 0.0245 0.2891 1
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0699 1 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0245 0.2891 1
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0101 0.0644 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0101 0.0644 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0101 0.0644 1
Trichomonas vaginalis conserved hypothetical protein 0.0065 0.0077 0.1196
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0101 0.0644 1
Trichomonas vaginalis conserved hypothetical protein 0.0065 0.0077 0.1196
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0101 0.0644 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0101 0.0644 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0101 0.0644 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0101 0.0644 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0101 0.0644 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0101 0.0644 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0101 0.0644 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0101 0.0644 0.1404
Loa Loa (eye worm) PDE1B protein 0.0699 1 1
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0245 0.2891 0.5
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0101 0.0644 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0101 0.0644 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0101 0.0644 1
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0077 0.0276 0.4296
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0245 0.2891 0.2891
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0101 0.0644 0.1404
Leishmania major cAMP phosphodiesterase A, putative;with=GeneDB:LinJ18_V3.1100 0.0245 0.2891 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0101 0.0644 1
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0245 0.2891 1
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0699 1 1
Schistosoma mansoni calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase 0.0699 1 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0101 0.0644 1
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.0101 0.0644 0.0644
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0101 0.0644 1
Trichomonas vaginalis conserved hypothetical protein 0.0101 0.0644 1
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.0101 0.0644 0.0644
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0101 0.0644 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0077 0.0276 0.4296
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0101 0.0644 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0245 0.2891 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0101 0.0644 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0101 0.0644 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.38 uM Inhibitory concentration against Phosphodiesterase type 1 ChEMBL. 16005625
IC50 (binding) = 0.38 uM Inhibitory concentration against Phosphodiesterase type 1 ChEMBL. 16005625
IC50 (binding) = 0.79 uM Inhibitory concentration against Phosphodiesterase type 5 ChEMBL. 16005625
IC50 (binding) = 0.79 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

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.