Detailed information for compound 921777

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 440.494 | Formula: C26H24N4O3
  • H donors: 1 H acceptors: 4 LogP: 3.99 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)N1CCC(CC1)c1cccnc1Oc1ccc(cc1)C(=O)c1nc2c([nH]1)cccc2
  • InChi: 1S/C26H24N4O3/c1-17(31)30-15-12-18(13-16-30)21-5-4-14-27-26(21)33-20-10-8-19(9-11-20)24(32)25-28-22-6-2-3-7-23(22)29-25/h2-11,14,18H,12-13,15-16H2,1H3,(H,28,29)
  • InChiKey: AKOCZUMLNYFJPF-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 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Echinococcus granulosus 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
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0839 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0033 0.0839 1
Trichomonas vaginalis conserved hypothetical protein 0.0023 0.0515 0.6141
Toxoplasma gondii Myb family DNA-binding domain-containing protein 0.0009 0.0001 0.0001
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0033 0.0839 1
Mycobacterium ulcerans putative regulatory protein 0.0023 0.0515 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0033 0.0839 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0033 0.0839 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0033 0.0839 1
Toxoplasma gondii GAF domain-containing protein 0.0023 0.0515 0.0729
Toxoplasma gondii hypothetical protein 0.0023 0.0515 0.0729
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0033 0.0839 0.0839
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0033 0.0839 1
Mycobacterium tuberculosis Two component sensor histidine kinase DevS 0.0023 0.0515 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0033 0.0839 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0839 1
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.0033 0.0839 1
Trichomonas vaginalis conserved hypothetical protein 0.0023 0.0515 0.6141
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0839 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0033 0.0839 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0839 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0839 0.0867
Toxoplasma gondii hypothetical protein 0.0023 0.0515 0.0729
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0033 0.0839 1
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0009 0.0001 0.0009
Giardia lamblia Myb 1-like protein 0.0009 0.0001 1
Plasmodium vivax hypothetical protein, conserved 0.0023 0.0515 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0033 0.0839 1
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0033 0.0839 1
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.0033 0.0839 1
Mycobacterium leprae conserved hypothetical protein 0.0023 0.0515 0.5
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0839 1
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0009 0.0001 0.0009
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0033 0.0839 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0033 0.0839 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0839 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0839 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0839 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0033 0.0839 1
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.0023 0.0515 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0126 0.4183 0.4323
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0033 0.0839 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0033 0.0839 1
Mycobacterium ulcerans putative regulatory protein 0.0023 0.0515 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0839 1
Trichomonas vaginalis conserved hypothetical protein 0.0023 0.0515 0.6141
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0033 0.0839 1
Trichomonas vaginalis MYB, putative 0.0009 0.0001 0.0009
Toxoplasma gondii hypothetical protein 0.0023 0.0515 0.0729
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0033 0.0839 1
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.0839 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0839 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0033 0.0839 1
Toxoplasma gondii 1,3-beta-glucan synthase component protein 0.0207 0.7064 1
Loa Loa (eye worm) hypothetical protein 0.0256 0.8838 0.9133
Brugia malayi MH2 domain containing protein 0.0126 0.4183 0.4183
Loa Loa (eye worm) hypothetical protein 0.028 0.9676 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0839 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0033 0.0839 1
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.0033 0.0839 0.0839
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0839 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0839 1
Mycobacterium tuberculosis Two component sensor histidine kinase DosT 0.0023 0.0515 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0023 0.0515 0.6141
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0839 1
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.0033 0.0839 0.0839
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0033 0.0839 1
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0033 0.0839 1
Loa Loa (eye worm) transcription factor SMAD2 0.0126 0.4183 0.4323
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0289 1 1
Plasmodium falciparum GAF domain-related protein, putative 0.0023 0.0515 1
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0289 1 1

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 29 microL/min/mg Metabolic stability in human liver microsomes assessed as clearance at 1 uM in presence of NADPH at 37 degC incubated for 30 mins ChEMBL. 25062128
IC50 (binding) = 0.1 nM Inhibition of human recombinant PDE10A using cAMP as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs to overnight by IMAP FRET assay ChEMBL. 25062128
IC50 (binding) = 0.158 nM BindingDB_Patents: Enzyme Inhibition Assay. To check the inhibition profile, 5 µL of serial diluted compounds were incubated with 5 µL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.) for 30 min at room temperature. After incubation, 10 µL of diluted fluorescein labeled cAMP or cGMP substrate were added and incubated for 60 min at room temperature. The reaction was stopped by adding 60 µL of diluted binding reagents and plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer. The data were analyzed with GraphPad Prism (La Jolla, Calif.). ChEMBL. No reference
IC50 (binding) = 0.158 nM BindingDB_Patents: Enzyme Inhibition Assay. To check the inhibition profile, 5 µL of serial diluted compounds were incubated with 5 µL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.) for 30 min at room temperature. After incubation, 10 µL of diluted fluorescein labeled cAMP or cGMP substrate were added and incubated for 60 min at room temperature. The reaction was stopped by adding 60 µL of diluted binding reagents and plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer. The data were analyzed with GraphPad Prism (La Jolla, Calif.). 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

1 literature reference was collected for this gene.

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