Detailed information for compound 1009116

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 403.518 | Formula: C21H33N5O3
  • H donors: 2 H acceptors: 2 LogP: 1.64 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(c1n[nH]c2c1nc(C[C@@H]1CCCC[C@H]1OCCN1CCOCC1)[nH]c2=O)C
  • InChi: 1S/C21H33N5O3/c1-14(2)18-19-20(25-24-18)21(27)23-17(22-19)13-15-5-3-4-6-16(15)29-12-9-26-7-10-28-11-8-26/h14-16H,3-13H2,1-2H3,(H,24,25)(H,22,23,27)/t15-,16+/m0/s1
  • InChiKey: DHNHXAUERSTPRA-JKSUJKDBSA-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 1B, calmodulin-dependent Starlite/ChEMBL References
Homo sapiens phosphodiesterase 1C, calmodulin-dependent 70kDa Starlite/ChEMBL References
Homo sapiens phosphodiesterase 9A Starlite/ChEMBL References
Homo sapiens phosphodiesterase 1A, calmodulin-dependent Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 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
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein Get druggable targets OG5_128202 All targets in OG5_128202
Neospora caninum 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
Brugia malayi Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative Get druggable targets OG5_128202 All targets in OG5_128202
Leishmania donovani phosphodiesterase, putative 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
Plasmodium knowlesi 3',5'-cyclic nucleotide phosphodiesterase, putative Get druggable targets OG5_130344 All targets in OG5_130344
Schistosoma japonicum High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, 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
Schistosoma mansoni calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase 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
Trypanosoma cruzi cAMP phosphodiesterase A, putative 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
Plasmodium yoelii cGMP phosphodiesterase A4, putative Get druggable targets OG5_130344 All targets in OG5_130344
Trypanosoma cruzi cAMP phosphodiesterase A, putative 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
Cryptosporidium parvum cGMP phosphodiesterase A4 Get druggable targets OG5_128202 All targets in OG5_128202
Leishmania mexicana phosphodiesterase, putative Get druggable targets OG5_128202 All targets in OG5_128202
Neospora caninum 3,5-cyclic 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
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
Plasmodium berghei 3',5'-cyclic nucleotide phosphodiesterase, putative Get druggable targets OG5_130344 All targets in OG5_130344
Leishmania major cAMP phosphodiesterase A, putative;with=GeneDB:LinJ18_V3.1100 Get druggable targets OG5_128202 All targets in OG5_128202
Neospora caninum hypothetical protein 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 mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase Get druggable targets OG5_130344 All targets in OG5_130344
Echinococcus granulosus high affinity cgmp specific 3' 5' cyclic Get druggable targets OG5_130344 All targets in OG5_130344
Babesia bovis 3'5'-cyclic nucleotide phosphodiesterase, putative Get druggable targets OG5_130344 All targets in OG5_130344
Plasmodium falciparum 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
Trypanosoma congolense 3', 5'-cyclic nucleotide phosphodiesterase, putative 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
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 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
Leishmania infantum cAMP phosphodiesterase A 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
Schistosoma japonicum ko:K06927 endoribonuclease, putative Get druggable targets OG5_130344 All targets in OG5_130344
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
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0041 0.0069 0.5
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0041 0.0069 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0069 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0249 0.319 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0041 0.0069 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0041 0.0069 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0041 0.0069 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0041 0.0069 0.5
Schistosoma mansoni camp-specific cyclic nucleotide phosphodiesterase 0.0041 0.0069 0.0069
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0132 0.0132
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0041 0.0069 0.5
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0041 0.0069 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0041 0.0069 0.5
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.0041 0.0069 0.0069
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0041 0.0069 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0041 0.0069 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0249 0.319 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0041 0.0069 0.5
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0041 0.0069 0.5
Schistosoma mansoni calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase 0.0704 1 1
Entamoeba histolytica hypothetical protein 0.0036 0 0.5
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0041 0.0069 0.5
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0041 0.0069 0.0069
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0041 0.0069 0.0069
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.0041 0.0069 0.0069
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0041 0.0069 0.0069
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0172 0.2033 0.2033
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0041 0.0069 0.0069
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0041 0.0069 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0041 0.0069 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0041 0.0069 0.5
Entamoeba histolytica hypothetical protein 0.0036 0 0.5
Entamoeba histolytica hypothetical protein 0.0036 0 0.5
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0041 0.0069 0.0069
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0132 0.0132
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0069 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0132 0.0132
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0132 0.0132
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0041 0.0069 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0041 0.0069 0.5
Echinococcus multilocularis high affinity cgmp specific 3' 5' cyclic 0.0172 0.2033 0.2033
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0041 0.0069 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0041 0.0069 0.5
Echinococcus granulosus high affinity cAMP specific 3'5' cyclic 0.0041 0.0069 0.0069
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0041 0.0069 0.5
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0249 0.319 0.319
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0041 0.0069 0.5
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0041 0.0069 0.0069
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.0041 0.0069 0.0069
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0041 0.0069 0.0069
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0132 0.0064
Leishmania major cAMP phosphodiesterase A, putative;with=GeneDB:LinJ18_V3.1100 0.0249 0.319 1
Loa Loa (eye worm) PDE1B protein 0.0704 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0132 0.0132
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0132 0.0132
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0041 0.0069 0.5
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.0041 0.0069 0.0069
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0041 0.0069 0.5
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0041 0.0069 0.5
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0041 0.0069 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0041 0.0069 0.5
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0249 0.319 1
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0041 0.0069 0.0069
Plasmodium falciparum 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0172 0.2033 1
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0249 0.319 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0041 0.0069 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0132 0.0132
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0041 0.0069 0.5
Echinococcus multilocularis high affinity cAMP specific 3',5' cyclic 0.0041 0.0069 0.0069
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0041 0.0069 0.0069
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0041 0.0069 0.0069
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0041 0.0069 0.0069
Giardia lamblia Hypothetical protein 0.0041 0.0069 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0041 0.0069 0.5
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.0041 0.0069 0.0069
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0249 0.319 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0041 0.0069 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0041 0.0069 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0041 0.0069 0.5
Echinococcus granulosus high affinity cgmp specific 3' 5' cyclic 0.0172 0.2033 0.2033
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0041 0.0069 0.0069
Entamoeba histolytica hypothetical protein 0.0036 0 0.5
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0041 0.0069 0.0069
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0041 0.0069 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0041 0.0069 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0172 0.2033 0.6293
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0041 0.0069 0.5
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0704 1 1
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0041 0.0069 0.0069
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0132 0.0132
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0041 0.0069 0.5
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0249 0.319 0.319
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0041 0.0069 0.5
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0041 0.0069 0.5
Trypanosoma brucei cAMP phosphodiesterase A, putative 0.0249 0.319 1
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0704 1 1
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0041 0.0069 0.0069
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0041 0.0069 0.5
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0041 0.0069 0.0069
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0041 0.0069 0.5
Giardia lamblia hypothetical protein 0.0041 0.0069 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0041 0.0069 0.5
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0041 0.0069 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0069 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.087 uM Inhibition of human recombinant PDE9 expressed in SF9 cells by scintillation proximity assay ChEMBL. 19339180
IC50 (binding) = 2.05 uM Inhibition of PDE1c ChEMBL. 19339180
IC50 (binding) > 10 uM Inhibition of PDE1b ChEMBL. 19339180
IC50 (binding) > 10 uM Inhibition of PDE1a ChEMBL. 19339180

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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