Detailed information for compound 132212

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 740.846 | Formula: C38H41FN8O5S
  • H donors: 2 H acceptors: 7 LogP: 6.37 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCOc1ccc(cc1c1nc(O)c2c(n1)c1cn(nc1nc2NCc1ccc(cc1)F)Cc1ccc(cc1)OC)S(=O)(=O)N1CC[C@H](C1)N(C)C
  • InChi: 1S/C38H41FN8O5S/c1-5-18-52-32-15-14-29(53(49,50)47-17-16-27(22-47)45(2)3)19-30(32)35-41-34-31-23-46(21-25-8-12-28(51-4)13-9-25)44-36(31)42-37(33(34)38(48)43-35)40-20-24-6-10-26(39)11-7-24/h6-15,19,23,27H,5,16-18,20-22H2,1-4H3,(H,40,42,44)(H,41,43,48)/t27-/m1/s1
  • InChiKey: BHJQVZCBKBFYOE-HHHXNRCGSA-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 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 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
Trichomonas vaginalis cGMP-specific 3,5-cyclic 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
Trypanosoma brucei gambiense cAMP-specific 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
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
Trypanosoma congolense cAMP-specific phosphodiesterase 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 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
Schistosoma japonicum expressed protein 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 cGMP-dependent 3,5-cyclic 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-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
Trypanosoma cruzi 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
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 cAMP-specific 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 cAMP-specific 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
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-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
Leishmania mexicana 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 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
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 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-inhibited 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 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
Trichomonas vaginalis cyclic nucleotide 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 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
Schistosoma mansoni camp/cgmp cyclic nucleotide 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
Trypanosoma brucei cAMP-specific 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 high-affinity 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 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
Toxoplasma gondii hypothetical protein 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
Schistosoma japonicum Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11, 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
Leishmania infantum 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 high-affinity 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
Loa Loa (eye worm) AGC/AKT protein kinase 0.0279 0.0469 0.0469
Echinococcus multilocularis unc 13 (munc13) 0.0219 0.0127 0.0291
Schistosoma mansoni serine/threonine protein kinase 0.0955 0.4353 1
Schistosoma mansoni protein kinase C mu 0.0203 0.0035 0.0079
Trichomonas vaginalis AGC family protein kinase 0.0279 0.0469 1
Schistosoma mansoni serine/threonine protein kinase 0.0279 0.0469 0.1077
Brugia malayi Protein kinase c protein 2 0.0657 0.2642 0.6069
Echinococcus multilocularis C2 calcium dependent membrane targeting 0.0219 0.0127 0.0291
Loa Loa (eye worm) hypothetical protein 0.0432 0.1348 0.1348
Echinococcus multilocularis serine:threonine protein kinase MRCK beta 0.0203 0.0035 0.0079
Echinococcus granulosus protein kinase c epsilon type 0.0955 0.4353 1
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0279 0.0469 0.1077
Trypanosoma brucei rac serine-threonine kinase, putative 0.0279 0.0469 0.5
Schistosoma mansoni unc-13 (munc13) 0.0219 0.0127 0.0291
Schistosoma mansoni serine/threonine kinase 0.0279 0.0469 0.1077
Trichomonas vaginalis AGC family protein kinase 0.0279 0.0469 1
Trichomonas vaginalis AGC family protein kinase 0.0279 0.0469 1
Loa Loa (eye worm) hypothetical protein 0.1659 0.8399 0.8399
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.0279 0.0469 0.1077
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0279 0.0469 0.0469
Echinococcus granulosus Protein kinase C brain isozyme 0.093 0.4208 0.9668
Onchocerca volvulus 0.1659 0.8399 1
Schistosoma mansoni unc-13 (munc13) 0.0219 0.0127 0.0291
Echinococcus multilocularis RNA directed DNA polymerase 0.0432 0.1348 0.3098
Brugia malayi Protein kinase domain containing protein 0.0279 0.0469 0.1077
Trichomonas vaginalis AGC family protein kinase 0.0279 0.0469 1
Schistosoma mansoni serine/threonine protein kinase 0.0203 0.0035 0.0079
Echinococcus granulosus Serine/threonine-protein kinase Genghis Khan 0.0203 0.0035 0.0079
Brugia malayi protein kinase C3,putative 0.0203 0.0035 0.0079
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0279 0.0469 0.0469
Trichomonas vaginalis AGC family protein kinase 0.0279 0.0469 1
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0279 0.0469 0.1077
Echinococcus granulosus protein kinase C gamma type 0.0733 0.3076 0.7067
Brugia malayi p70 ribosomal S6 kinase beta 0.0279 0.0469 0.1077
Loa Loa (eye worm) hypothetical protein 0.1659 0.8399 0.8399
Trichomonas vaginalis AGC family protein kinase 0.0279 0.0469 1
Echinococcus granulosus RNA directed DNA polymerase 0.0432 0.1348 0.3098
Echinococcus granulosus protein kinase c iota type 0.0476 0.1601 0.3678
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.0279 0.0469 0.1077
Brugia malayi Protein kinase domain containing protein 0.0279 0.0469 0.1077
Loa Loa (eye worm) AGC/PKC/IOTA protein kinase 0.0203 0.0035 0.0035
Schistosoma mansoni protein kinase C 0.0219 0.0127 0.0291
Schistosoma mansoni serine/threonine protein kinase 0.0279 0.0469 0.1077
Echinococcus granulosus NDR protein kinase 0.0279 0.0469 0.1077
Brugia malayi protein kinase C II. 0.0955 0.4353 1
Loa Loa (eye worm) hypothetical protein 0.1856 0.9531 0.9531
Toxoplasma gondii AGC kinase 0.0279 0.0469 1
Echinococcus granulosus C2 calcium dependent membrane targeting 0.0219 0.0127 0.0291
Trichomonas vaginalis AGC family protein kinase 0.0279 0.0469 1
Echinococcus granulosus unc 13 munc13 0.0219 0.0127 0.0291
Brugia malayi Protein kinase domain containing protein 0.0279 0.0469 0.1077
Schistosoma mansoni serine/threonine protein kinase 0.093 0.4208 0.9668
Loa Loa (eye worm) AGC/PKN protein kinase 0.0279 0.0469 0.0469
Loa Loa (eye worm) hypothetical protein 0.0219 0.0127 0.0127
Echinococcus multilocularis serine:threonine protein kinase 38 0.0279 0.0469 0.1077
Schistosoma mansoni serine/threonine protein kinase 0.0279 0.0469 0.1077
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0432 0.1348 0.3098
Schistosoma mansoni serine/threonine protein kinase 0.093 0.4208 0.9668
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0279 0.0469 0.0469
Loa Loa (eye worm) AGC/NDR protein kinase 0.0279 0.0469 0.0469
Trichomonas vaginalis AGC family protein kinase 0.0279 0.0469 1
Entamoeba histolytica protein kinase, putative 0.0279 0.0469 0.307
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0279 0.0469 0.0469
Schistosoma mansoni serine/threonine protein kinase 0.0279 0.0469 0.1077
Echinococcus multilocularis Protein kinase C, brain isozyme 0.093 0.4208 0.9668
Loa Loa (eye worm) hypothetical protein 0.0629 0.248 0.248
Loa Loa (eye worm) hypothetical protein 0.1659 0.8399 0.8399
Entamoeba histolytica PH domain containing protein kinase, putative 0.0463 0.1528 1
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.046 0.151 0.151
Entamoeba histolytica protein kinase, putative 0.0279 0.0469 0.307
Entamoeba histolytica protein kinase, putative 0.0279 0.0469 0.307
Brugia malayi Hr1 repeat family protein 0.0279 0.0469 0.1077
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.0279 0.0469 0.1077
Schistosoma mansoni serine/threonine protein kinase 0.0203 0.0035 0.0079
Echinococcus multilocularis protein kinase c epsilon type 0.0955 0.4353 1
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.0279 0.0469 0.1077
Echinococcus multilocularis serine threonine protein kinase 0.0733 0.3076 0.7067
Trichomonas vaginalis AGC family protein kinase 0.0279 0.0469 1
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0203 0.0035 0.0035
Echinococcus multilocularis protein kinase c iota type 0.0476 0.1601 0.3678
Onchocerca volvulus 0.0219 0.0127 0.0151
Schistosoma mansoni atypical protein kinase C 0.0476 0.1601 0.3678
Brugia malayi Protein kinase domain containing protein 0.0203 0.0035 0.0079
Echinococcus granulosus serine:threonine protein kinase N2 0.0463 0.1528 0.351
Trichomonas vaginalis AGC family protein kinase 0.0279 0.0469 1
Brugia malayi C1-like domain containing protein 0.0203 0.0035 0.0079
Echinococcus multilocularis serine:threonine protein kinase N2 0.0736 0.3094 0.7108
Echinococcus granulosus serine:threonine protein kinase N2 0.0279 0.0469 0.1077
Brugia malayi Phorbol esters/diacylglycerol binding domain 0.0203 0.0035 0.0079
Trichomonas vaginalis AGC family protein kinase 0.0279 0.0469 1
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0955 0.4353 0.4353
Entamoeba histolytica protein kinase, putative 0.0279 0.0469 0.307
Echinococcus multilocularis serine:threonine protein kinase N2 0.0279 0.0469 0.1077

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.7 nM Inhibition of PDE5 from human platelets ChEMBL. 11549447
IC50 (binding) = 1.7 nM Inhibition of PDE5 from human platelets ChEMBL. 11549447
Ratio (binding) = 15 Relative inhibition of PDE6 from bovine retina and PDE5 from human platelets ChEMBL. 11549447
Ratio (binding) = 2500 Relative inhibition of PDE4 from rat kidney and PDE5 from human platelets ChEMBL. 11549447
Ratio (binding) > 100000 Relative inhibition of PDE1 from bovine heart and PDE5 from human platelets ChEMBL. 11549447
Ratio (binding) > 100000 Relative inhibition of PDE2 from rat kidney and PDE5 from human platelets ChEMBL. 11549447
Ratio (binding) > 100000 Relative inhibition of PDE3 and PDE5 from human platelets ChEMBL. 11549447

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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