Detailed information for compound 1985049

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 451.482 | Formula: C21H25N9O3
  • H donors: 4 H acceptors: 8 LogP: 0.64 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1nc(cnc1Nc1cncnc1)C1CC1)Nc1cnn(c1C(=O)NCC(O)(C)C)C
  • InChi: 1S/C21H25N9O3/c1-21(2,33)10-25-20(32)17-15(9-26-30(17)3)29-19(31)16-18(27-13-6-22-11-23-7-13)24-8-14(28-16)12-4-5-12/h6-9,11-12,33H,4-5,10H2,1-3H3,(H,24,27)(H,25,32)(H,29,31)
  • InChiKey: FCCVUUNSJVFWLU-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
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
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
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 multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0289 1 1
Schistosoma mansoni hypothetical protein 0.0065 0.1284 0.1472
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
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0207 0.68 0.68
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0033 0 0.5
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0 0.5
Schistosoma mansoni hypothetical protein 0.0065 0.1284 0.1472
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0033 0 0.5
Schistosoma mansoni hypothetical protein 0.0065 0.1284 0.1472
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0033 0 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0207 0.68 0.7049
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0033 0 0.5
Trichomonas vaginalis 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
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0065 0.1284 0.1284
Loa Loa (eye worm) TAR-binding protein 0.0256 0.8727 0.9047
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0033 0 0.5
Brugia malayi Latrophilin receptor protein 2 0.0065 0.1284 0.1284
Echinococcus granulosus tar DNA binding protein 0.0256 0.8727 0.8727
Schistosoma mansoni tar DNA-binding protein 0.0256 0.8727 1
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0 0.5
Trichomonas vaginalis 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 cAMP-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
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0065 0.1284 0.1284
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
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0065 0.1284 0.1284
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0 0.5
Trichomonas vaginalis cGMP-inhibited 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
Schistosoma mansoni tar DNA-binding protein 0.0256 0.8727 1
Loa Loa (eye worm) hypothetical protein 0.028 0.9647 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0033 0 0.5
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0033 0 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0141 0.4247 0.4247
Brugia malayi RNA recognition motif domain containing protein 0.0256 0.8727 0.8727
Brugia malayi TAR-binding protein 0.0256 0.8727 0.8727
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
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0033 0 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0065 0.1284 0.1331
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0207 0.68 0.68
Schistosoma mansoni hypothetical protein 0.0065 0.1284 0.1472
Loa Loa (eye worm) RNA binding protein 0.0256 0.8727 0.9047
Echinococcus granulosus GPCR family 2 0.0065 0.1284 0.1284
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0033 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0256 0.8727 1
Loa Loa (eye worm) hypothetical protein 0.0141 0.4247 0.4403
Loa Loa (eye worm) hypothetical protein 0.0065 0.1284 0.1331
Brugia malayi RNA binding protein 0.0256 0.8727 0.8727
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0065 0.1284 0.1284
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0033 0 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0256 0.8727 0.9047
Echinococcus multilocularis tar DNA binding protein 0.0256 0.8727 0.8727
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0289 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0033 0 0.5
Trypanosoma brucei cAMP-specific phosphodiesterase 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
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0256 0.8727 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0065 0.1284 0.1284
Schistosoma mansoni hypothetical protein 0.0141 0.4247 0.4867
Echinococcus multilocularis GPCR, family 2 0.0065 0.1284 0.1284
Loa Loa (eye worm) hypothetical protein 0.0256 0.8731 0.9051
Loa Loa (eye worm) hypothetical protein 0.0207 0.68 0.7049
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0256 0.8727 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.5 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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