Detailed information for compound 2227530

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 417.18 | Formula: C23H23N5O3
  • H donors: 1 H acceptors: 5 LogP: 1.77 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 0
  • SMILES: OCCn1ncc(c1)c1cc2ncccc2nc1OC[C@@H]1C[C@H]1c1ccc(cn1)OC
  • InChi: InChI=1S/C23H23N5O3/c1-30-17-4-5-20(25-12-17)18-9-15(18)14-31-23-19(16-11-26-28(13-16)7-8-29)10-22-21(27-23)3-2-6-24-22/h2-6,10-13,15,18,29H,7-9,14H2,1H3/t15-,18+/m0/s1
  • InChiKey: SIODGJOUFXQXGM-MAUKXSAKSA-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 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 multilocularis 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
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
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
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0033 0.0341 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0033 0.0341 1
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0033 0.0341 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0341 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0033 0.0341 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0033 0.0341 1
Brugia malayi Hepatocellular carcinoma-associated antigen 59 family protein 0.0114 0.3415 0.3182
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0033 0.0341 1
Loa Loa (eye worm) microfilarial chitinase 0.007 0.1751 0.1513
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0033 0.0341 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0033 0.0341 1
Onchocerca volvulus 0.0114 0.3415 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0341 1
Echinococcus multilocularis Hepatocellular carcinoma associated antigen 59 0.0114 0.3415 0.3182
Onchocerca volvulus Putative endochitinase 0.0081 0.215 0.2052
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.0341 1
Loa Loa (eye worm) hypothetical protein 0.028 0.9659 1
Onchocerca volvulus Putative endochitinase 0.0081 0.215 0.2052
Mycobacterium leprae conserved hypothetical protein 0.0023 0 0.5
Schistosoma mansoni hypothetical protein 0.0114 0.3415 1
Loa Loa (eye worm) hypothetical protein 0.0114 0.3415 0.3299
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0033 0.0341 1
Loa Loa (eye worm) hypothetical protein 0.0114 0.3415 0.3299
Plasmodium falciparum conserved protein, unknown function 0.0114 0.3415 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0341 1
Leishmania major chitinase 0.0072 0.1824 1
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0033 0.0341 0.5
Mycobacterium ulcerans chitinase/cellulase 0.0061 0.1425 1
Plasmodium vivax hypothetical protein, conserved 0.0114 0.3415 1
Mycobacterium ulcerans chitinase/cellulase 0.0061 0.1425 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0033 0.0341 1
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0341 1
Entamoeba histolytica chitinase, putative 0.0072 0.1824 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0033 0.0341 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0341 1
Onchocerca volvulus Putative endochitinase 0.0081 0.215 0.2052
Loa Loa (eye worm) cuticular endochitinase 0.0072 0.1824 0.1591
Mycobacterium tuberculosis Possible chitinase 0.0061 0.1425 1
Echinococcus granulosus Hepatocellular carcinoma associated antigen 59 0.0114 0.3415 0.3182
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0033 0.0341 0.5
Loa Loa (eye worm) hypothetical protein 0.0061 0.1425 0.1163
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0341 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0341 1
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0033 0.0341 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0341 1
Brugia malayi endochitinase 0.0072 0.1824 0.1535
Brugia malayi Endochitinase 0.0081 0.215 0.1873
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0341 1
Onchocerca volvulus 0.0114 0.3415 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0033 0.0341 0.5
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0341 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0341 1
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0289 1 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0033 0.0341 1
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0289 1 1
Brugia malayi endochitinase 0.0081 0.215 0.1873
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0033 0.0341 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0033 0.0341 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0033 0.0341 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0341 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0341 1
Toxoplasma gondii hypothetical protein 0.0114 0.3415 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0033 0.0341 1
Loa Loa (eye worm) hypothetical protein 0.0256 0.8775 0.9051
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0341 1
Loa Loa (eye worm) chitinase I 0.0072 0.1824 0.1591
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0341 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0033 0.0341 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.23 nM BindingDB_Patents: Fluorescence Polarization Assay. In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following experimental method. PDE10A2 was amplified from human fetal brain cDNA (Clontech, Mountain View, Calif.) using a forward primer corresponding to nucleotides 56-77 of human PDE10A2 (Accession No. AF127480, Genbank Identifier 4894716), containing a Kozak consensus sequence, and a reverse primer corresponding to nucleotides 2406-2413 of human PDE10A2 (Accession No. AF127480, Genbank Identifier 4894716). Amplification with Easy-A polymerase (Stratagene, La Jolla, Calif.) was 95 C. for 2 minutes followed by thirty three cycles of 95 C. for 40 seconds, 55 C. for 30 seconds, and 72 C. for 2 minutes 48 seconds. Final extension was 72 C. for 7 minutes. The PCR product was TA cloned into pcDNA3.2-TOPO (Invitrogen, Carlsbad, Calif.) according to standard protocol. AD293 cells with 70-80% confluency were transiently transfected with human PDE10A. ChEMBL. No reference
Ki (binding) = 0.23 nM BindingDB_Patents: Fluorescence Polarization Assay. In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following experimental method. PDE10A2 was amplified from human fetal brain cDNA (Clontech, Mountain View, Calif.) using a forward primer corresponding to nucleotides 56-77 of human PDE10A2 (Accession No. AF127480, Genbank Identifier 4894716), containing a Kozak consensus sequence, and a reverse primer corresponding to nucleotides 2406-2413 of human PDE10A2 (Accession No. AF127480, Genbank Identifier 4894716). Amplification with Easy-A polymerase (Stratagene, La Jolla, Calif.) was 95 C. for 2 minutes followed by thirty three cycles of 95 C. for 40 seconds, 55 C. for 30 seconds, and 72 C. for 2 minutes 48 seconds. Final extension was 72 C. for 7 minutes. The PCR product was TA cloned into pcDNA3.2-TOPO (Invitrogen, Carlsbad, Calif.) according to standard protocol. AD293 cells with 70-80% confluency were transiently transfected with human PDE10A. 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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