Detailed information for compound 1718094

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 411.473 | Formula: C22H26FN5O2
  • H donors: 1 H acceptors: 2 LogP: 1.81 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)C1CCOCC1)Cc1cccc(c1)F
  • InChi: 1S/C22H26FN5O2/c1-14-11-27(12-15-3-2-4-16(23)9-15)13-19(14)20-25-21-18(22(29)26-20)10-24-28(21)17-5-7-30-8-6-17/h2-4,9-10,14,17,19H,5-8,11-13H2,1H3,(H,25,26,29)/t14-,19-/m1/s1
  • InChiKey: JPRBQBBNWFDFSU-AUUYWEPGSA-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 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
Neospora caninum 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_128202 All targets in OG5_128202
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase Get druggable targets OG5_130344 All targets in OG5_130344
Plasmodium yoelii cGMP phosphodiesterase A4, putative 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
Leishmania major cAMP phosphodiesterase A, putative;with=GeneDB:LinJ18_V3.1100 Get druggable targets OG5_128202 All targets in OG5_128202
Plasmodium yoelii asparagine-rich protein Get druggable targets OG5_130344 All targets in OG5_130344
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
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein Get druggable targets OG5_130344 All targets in OG5_130344
Neospora caninum hypothetical 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
Schistosoma japonicum 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 japonicum High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, putative Get druggable targets OG5_130344 All targets in OG5_130344
Neospora caninum hypothetical protein Get druggable targets OG5_130344 All targets in OG5_130344
Trypanosoma brucei cAMP phosphodiesterase A, 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
Leishmania braziliensis cAMP phosphodiesterase A, putative;with=GeneDB:LinJ18_V3.1100 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
Neospora caninum hypothetical protein 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
Schistosoma mansoni calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase 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
Babesia bovis 3'5'-cyclic nucleotide phosphodiesterase, 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
Cryptosporidium hominis cGMP phosphodiesterase A4 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
Schistosoma japonicum ko:K06927 endoribonuclease, putative Get druggable targets OG5_130344 All targets in OG5_130344
Plasmodium berghei 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
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 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 high affinity cgmp specific 3' 5' cyclic 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
Leishmania infantum cAMP phosphodiesterase A 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 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
Schistosoma japonicum ko:K01120 3',5'-cyclic-nucleotide phosphodiesterase [EC3.1.4.17], putative Get druggable targets OG5_130344 All targets in OG5_130344

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
Plasmodium falciparum 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0154 0.4069 0.5
Schistosoma mansoni calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase 0.0244 1 1
Echinococcus granulosus high affinity cgmp specific 3' 5' cyclic 0.0154 0.4069 0.4069
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0154 0.4069 1
Echinococcus multilocularis high affinity cgmp specific 3' 5' cyclic 0.0154 0.4069 0.4069
Loa Loa (eye worm) PDE1B protein 0.0244 1 0.5
Leishmania major cAMP phosphodiesterase A, putative;with=GeneDB:LinJ18_V3.1100 0.0092 0 0.5
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0092 0 0.5
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0092 0 0.5
Trypanosoma brucei cAMP phosphodiesterase A, putative 0.0092 0 0.5
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0092 0 0.5
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0244 1 1
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0244 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.2 nM Inhibition of human recombinant PDE9A expressed in Sf9 cells using [3H]cGMP as substrate after 30 mins by scintillation proximity assay ChEMBL. 22780914
IC50 (binding) = 693 nM Inhibition of human recombinant PDE1C expressed in Sf9 cells using [3H]cAMP as substrate after 30 mins by scintillation proximity assay ChEMBL. 22780914

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.