Detailed information for compound 2009112

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 449.466 | Formula: C21H23N9O3
  • H donors: 2 H acceptors: 7 LogP: 0.58 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(C(=O)c1c(cnn1C)NC(=O)c1nc(cnc1Nc1cncnc1)C1CC1)C1COC1
  • InChi: 1S/C21H23N9O3/c1-29(14-9-33-10-14)21(32)18-16(8-25-30(18)2)28-20(31)17-19(26-13-5-22-11-23-6-13)24-7-15(27-17)12-3-4-12/h5-8,11-12,14H,3-4,9-10H2,1-2H3,(H,24,26)(H,28,31)
  • InChiKey: ZQRKCIHXEXBAHP-UHFFFAOYSA-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 10A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic Get druggable targets OG5_135363 All targets in OG5_135363
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_135363 All targets in OG5_135363
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_135363 All targets in OG5_135363
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic Get druggable targets OG5_135363 All targets in OG5_135363
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative Get druggable targets OG5_135363 All targets in OG5_135363
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei cAMP-specific phosphodiesterase phosphodiesterase 10A 789 aa 666 aa 30.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0289 1 1
Schistosoma mansoni hypothetical protein 0.0147 0.4451 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0 0.5
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0033 0 0.5
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0033 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0256 0.8731 0.9051
Echinococcus granulosus small conductance calcium activated potassium 0.0147 0.4451 0.4451
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0033 0 0.5
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0289 1 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0033 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0047 0.0571 0.0592
Schistosoma mansoni calcium-activated potassium channel 0.0095 0.2422 0.5441
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0033 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0045 0.0477 0.0494
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0 0.5
Loa Loa (eye worm) hypothetical protein 0.028 0.9647 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0033 0 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0033 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0033 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0033 0 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0033 0 0.5
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0033 0 0.5
Schistosoma mansoni calcium-activated potassium channel 0.0147 0.4451 1
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0033 0 0.5
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0033 0 0.5
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0033 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0033 0 0.5
Loa Loa (eye worm) hypothetical protein 0.005 0.0676 0.0701
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0033 0 0.5
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0033 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0 0.5
Echinococcus multilocularis small conductance calcium activated potassium 0.0147 0.4451 0.4451
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0033 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0033 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0033 0 0.5
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0 0.5
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0033 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0 0.5
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0147 0.4451 0.4614
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0033 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 190.8 nM BindingDB_Patents: Scintillation Proximity Assay. PDE10 activity of the compounds of the present invention was determined using a Scintillation Proximity Assay (SPA)-based method similar to the one previously described (Fawcett, L. et al., Proc Natl Acad Sci USA (2000) 97(7):3702-3707). The human PDE10A full length assay was performed in 96-well micro titer plates. The reaction mixture of 50 µl contained 20 mM HEPES pH=7.5/10 mM MgCl2/0.05 mg/ml BSA (Sigma cat. # A-7906), 50 nM cGMP (Sigma, cat. # G6129) and 50 nM [3H]-cGMP (GE Healthcare, cat. # TRK392 S.A. 13.2 Ci/mmol), 3.75 ng/well PDE10A enzyme (Enzo Life Science, Lausen, Switzerland cat #SE-534) with or without a specific test compound. ChEMBL. No reference

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

No literature references available for this target.

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