Detailed information for compound 1074306

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 393.485 | Formula: C21H27N7O
  • H donors: 1 H acceptors: 4 LogP: 0.87 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@@H]1CN(C[C@H]1c1[nH]c(=O)c2c(n1)n(nc2)C1CCCC1)Cc1cnc(cn1)C
  • InChi: 1S/C21H27N7O/c1-13-10-27(11-15-8-22-14(2)7-23-15)12-18(13)19-25-20-17(21(29)26-19)9-24-28(20)16-5-3-4-6-16/h7-9,13,16,18H,3-6,10-12H2,1-2H3,(H,25,26,29)/t13-,18-/m1/s1
  • InChiKey: GXVMSDLIIROULV-FZKQIMNGSA-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 1C, calmodulin-dependent 70kDa Starlite/ChEMBL References
Homo sapiens phosphodiesterase 9A Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium yoelii cGMP phosphodiesterase A4, putative Get druggable targets OG5_130344 All targets in OG5_130344
Neospora caninum 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
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein Get druggable targets OG5_128202 All targets in OG5_128202
Leishmania donovani phosphodiesterase, putative Get druggable targets OG5_128202 All targets in OG5_128202
Neospora caninum hypothetical protein Get druggable targets OG5_130344 All targets in OG5_130344
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic Get druggable targets OG5_128202 All targets in OG5_128202
Trypanosoma brucei cAMP phosphodiesterase A, putative Get druggable targets OG5_128202 All targets in OG5_128202
Trypanosoma cruzi cAMP phosphodiesterase A, putative Get druggable targets OG5_128202 All targets in OG5_128202
Schistosoma mansoni calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase Get druggable targets OG5_128202 All targets in OG5_128202
Schistosoma japonicum High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, putative Get druggable targets OG5_130344 All targets in OG5_130344
Leishmania infantum cAMP phosphodiesterase A 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
Loa Loa (eye worm) PDE1B protein Get druggable targets OG5_128202 All targets in OG5_128202
Trypanosoma cruzi cAMP phosphodiesterase A, putative Get druggable targets OG5_128202 All targets in OG5_128202
Plasmodium falciparum 3',5'-cyclic nucleotide phosphodiesterase, putative Get druggable targets OG5_130344 All targets in OG5_130344
Neospora caninum hypothetical protein Get druggable targets OG5_128202 All targets in OG5_128202
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 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
Trypanosoma brucei gambiense 3, 5-cyclic nucleotide phosphodiesterase, putative Get druggable targets OG5_128202 All targets in OG5_128202
Babesia bovis 3'5'-cyclic nucleotide phosphodiesterase, putative Get druggable targets OG5_130344 All targets in OG5_130344
Trypanosoma congolense 3', 5'-cyclic nucleotide phosphodiesterase, 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
Plasmodium berghei 3',5'-cyclic nucleotide phosphodiesterase, putative Get druggable targets OG5_130344 All targets in OG5_130344
Schistosoma japonicum hypothetical protein Get druggable targets OG5_128202 All targets in OG5_128202
Leishmania braziliensis cAMP phosphodiesterase A, putative;with=GeneDB:LinJ18_V3.1100 Get druggable targets OG5_128202 All targets in OG5_128202
Schistosoma japonicum ko:K06927 endoribonuclease, putative Get druggable targets OG5_130344 All targets in OG5_130344
Plasmodium knowlesi 3',5'-cyclic nucleotide phosphodiesterase, putative Get druggable targets OG5_130344 All targets in OG5_130344
Plasmodium yoelii asparagine-rich protein Get druggable targets OG5_130344 All targets in OG5_130344
Cryptosporidium parvum cGMP phosphodiesterase A4 Get druggable targets OG5_128202 All targets in OG5_128202
Echinococcus granulosus high affinity cgmp specific 3' 5' cyclic Get druggable targets OG5_130344 All targets in OG5_130344
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic Get druggable targets OG5_128202 All targets in OG5_128202
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein Get druggable targets OG5_130344 All targets in OG5_130344
Brugia malayi Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative 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
Leishmania mexicana phosphodiesterase, putative Get druggable targets OG5_128202 All targets in OG5_128202
Echinococcus multilocularis high affinity cgmp specific 3' 5' cyclic Get druggable targets OG5_130344 All targets in OG5_130344
Schistosoma japonicum ko:K01120 3',5'-cyclic-nucleotide phosphodiesterase [EC3.1.4.17], putative Get druggable targets OG5_130344 All targets in OG5_130344
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase Get druggable targets OG5_130344 All targets in OG5_130344
Neospora caninum 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_128202 All targets in OG5_128202
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 cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0023 0.0081 0.5
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0023 0.0081 0.5
Plasmodium vivax phosphodiesterase gamma, putative 0.0023 0.0081 0.0254
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0023 0.0081 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0023 0.0081 0.5
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0125 0.4636 0.4659
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0023 0.0081 0.5
Trypanosoma brucei cAMP phosphodiesterase A, putative 0.0092 0.3183 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0023 0.0081 0.0081
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0023 0.0081 0.0081
Schistosoma mansoni hypothetical protein 0.0036 0.0678 0.0681
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0092 0.3183 1
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0092 0.3183 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0081 0.0081
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.0023 0.0081 0.0081
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0154 0.5936 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0092 0.3183 0.5297
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0023 0.0081 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0126 0.4704 0.4704
Loa Loa (eye worm) hypothetical protein 0.0053 0.1422 0.1422
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0023 0.0081 0.0081
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0244 0.995 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0125 0.4636 0.4659
Plasmodium falciparum cGMP-specific phosphodiesterase 0.0023 0.0081 0.0136
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.0023 0.0081 0.0081
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0023 0.0081 0.0081
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0154 0.5936 0.5966
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0023 0.0081 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.0081 0.0081
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0023 0.0081 0.5
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0023 0.0081 0.0081
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0092 0.3183 0.3199
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0023 0.0081 0.5
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0023 0.0081 0.5
Brugia malayi MH2 domain containing protein 0.0126 0.4704 0.4704
Schistosoma mansoni lipoxygenase 0.0125 0.4636 0.4659
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0023 0.0081 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0023 0.0081 0.5
Loa Loa (eye worm) calcium/calmodulin-stimulated cyclic nucleotide phosphodiesterase 0.0023 0.0081 0.0081
Plasmodium vivax cyclic nucleotide phosphodiesterase, putative 0.0023 0.0081 0.0254
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0023 0.0081 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0023 0.0081 0.5
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0023 0.0081 0.5
Plasmodium falciparum 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0154 0.5936 1
Schistosoma mansoni calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase 0.0244 0.995 1
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.0023 0.0081 0.0081
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0023 0.0081 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0023 0.0081 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0126 0.4704 0.4704
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0678 0.0678
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0092 0.3183 0.3199
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0244 0.995 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0023 0.0081 0.5
Giardia lamblia hypothetical protein 0.0023 0.0081 0.5
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0023 0.0081 0.0081
Schistosoma mansoni lipoxygenase 0.0087 0.2961 0.2976
Leishmania major cAMP phosphodiesterase A, putative;with=GeneDB:LinJ18_V3.1100 0.0092 0.3183 1
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0023 0.0081 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0023 0.0081 0.5
Echinococcus granulosus high affinity cAMP specific 3'5' cyclic 0.0023 0.0081 0.0081
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0023 0.0081 0.5
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.0023 0.0081 0.0081
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0023 0.0081 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0023 0.0081 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.1422 0.1422
Giardia lamblia Hypothetical protein 0.0023 0.0081 0.5
Echinococcus multilocularis high affinity cgmp specific 3' 5' cyclic 0.0154 0.5936 0.5966
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0023 0.0081 0.0254
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.1422 0.1422
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0023 0.0081 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0023 0.0081 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0023 0.0081 0.5
Plasmodium falciparum phosphodiesterase gamma, putative 0.0023 0.0081 0.0136
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0023 0.0081 0.0081
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0023 0.0081 0.0081
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0023 0.0081 0.0081
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0023 0.0081 0.5
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0023 0.0081 0.0081
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0023 0.0081 0.5
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0023 0.0081 0.5
Echinococcus multilocularis high affinity cAMP specific 3',5' cyclic 0.0023 0.0081 0.0081
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0023 0.0081 0.5
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0023 0.0081 0.0081
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0023 0.0081 0.0081
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.1422 0.1422
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0023 0.0081 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0023 0.0081 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0023 0.0081 0.5
Loa Loa (eye worm) PDE1B protein 0.0244 0.995 0.995
Echinococcus granulosus high affinity cgmp specific 3' 5' cyclic 0.0154 0.5936 0.5966
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0023 0.0081 0.0081
Loa Loa (eye worm) hypothetical protein 0.0023 0.0081 0.0081
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0023 0.0081 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0023 0.0081 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0023 0.0081 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0023 0.0081 0.5
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0023 0.0081 0.0081
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0023 0.0081 0.0081
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0023 0.0081 0.5
Plasmodium falciparum cGMP-specific phosphodiesterase 0.0023 0.0081 0.0136
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0023 0.0081 0.5
Brugia malayi Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative 0.0244 0.995 0.995
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0023 0.0081 0.5
Plasmodium falciparum phosphodiesterase delta, putative 0.0023 0.0081 0.0136
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0092 0.3183 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0023 0.0081 0.5
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.0023 0.0081 0.0081
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0023 0.0081 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0023 0.0081 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0023 0.0081 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0023 0.0081 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0023 0.0081 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.0678 0.0678
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0092 0.3183 0.5297
Trichomonas vaginalis conserved hypothetical protein 0.0023 0.0081 0.5
Schistosoma mansoni camp-specific cyclic nucleotide phosphodiesterase 0.0023 0.0081 0.0081
Plasmodium falciparum 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0023 0.0081 0.0136
Loa Loa (eye worm) hypothetical protein 0.0023 0.0081 0.0081
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0023 0.0081 0.0081

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6.68 Inhibition of human recombinant PDE1C expressed in Sf9 cells by SPA ChEMBL. 19919087
IC50 (binding) = 7.83 Inhibition of human recombinant PDE9A expressed in Sf9 cells by SPA ChEMBL. 19919087
IC50 (binding) = 15 nM Inhibition of human recombinant PDE9A expressed in Sf9 cells by SPA ChEMBL. 19919087
IC50 (binding) = 210 nM Inhibition of human recombinant PDE1C expressed in Sf9 cells by SPA ChEMBL. 19919087

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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