Detailed information for compound 919643

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 418.45 | Formula: C25H18N6O
  • H donors: 1 H acceptors: 4 LogP: 4.08 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cn1cc(c2c1cc1ccccc1n2)c1cccc(c1)Oc1nccc(n1)c1cn[nH]c1
  • InChi: 1S/C25H18N6O/c1-31-15-20(24-23(31)12-17-5-2-3-8-21(17)29-24)16-6-4-7-19(11-16)32-25-26-10-9-22(30-25)18-13-27-28-14-18/h2-15H,1H3,(H,27,28)
  • InChiKey: IMFCUDOVYBTVFV-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
Rattus norvegicus cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Starlite/ChEMBL References
Homo sapiens phosphodiesterase 10A Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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 congolense cAMP-specific phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 656 aa 30.9 %
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 711 aa 26.2 %
Trypanosoma cruzi cAMP specific phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 668 aa 30.5 %
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 653 aa 23.0 %
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 668 aa 24.7 %
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 689 aa 22.8 %
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 661 aa 22.7 %
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 655 aa 24.1 %
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 679 aa 26.7 %
Trypanosoma brucei cAMP-specific phosphodiesterase phosphodiesterase 10A 789 aa 666 aa 30.2 %
Trypanosoma brucei cAMP-specific phosphodiesterase cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 666 aa 30.5 %
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 665 aa 23.5 %
Leishmania mexicana cAMP specific phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 671 aa 30.8 %
Leishmania braziliensis cAMP specific phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 674 aa 29.1 %
Trypanosoma brucei gambiense cAMP-specific phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 661 aa 30.3 %
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 712 aa 25.0 %
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 699 aa 25.5 %
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 683 aa 27.5 %
Leishmania braziliensis cAMP specific phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 674 aa 29.2 %
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 666 aa 29.1 %
Leishmania mexicana cAMP specific phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 672 aa 30.2 %
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 682 aa 23.5 %
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 686 aa 29.0 %
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 693 aa 25.3 %
Leishmania donovani cAMP specific phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 671 aa 30.6 %
Trypanosoma brucei gambiense cAMP-specific phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 666 aa 30.5 %
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 689 aa 22.8 %
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 716 aa 26.0 %
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 668 aa 25.7 %
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 671 aa 26.5 %
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 688 aa 29.1 %
Drosophila melanogaster Phosphodiesterase 6 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 684 aa 32.2 %
Trypanosoma brucei cAMP-specific phosphodiesterase cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 661 aa 30.3 %
Leishmania infantum cAMP specific phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 671 aa 30.6 %
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 682 aa 28.9 %
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 686 aa 24.1 %
Trypanosoma cruzi cAMP specific phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 665 aa 30.5 %
Leishmania infantum cAMP specific phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 671 aa 30.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0065 0 0.5
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0065 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0513 0.8731 0.9051
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0541 0.9278 0.5
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0541 0.9278 0.5
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0541 0.9278 0.5
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0065 0 0.5
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0065 0 0.5
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0541 0.9278 0.5
Trichomonas vaginalis hypothetical protein 0.0541 0.9278 1
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0578 1 1
Plasmodium falciparum enoyl-acyl carrier reductase 0.0541 0.9278 0.5
Loa Loa (eye worm) hypothetical protein 0.056 0.9647 1
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0578 1 1
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.0541 0.9278 0.5
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0065 0 0.5
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.0065 0 0.5
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0541 0.9278 0.5
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.0065 0 0.5
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0541 0.9278 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 20.9 nM Inhibition of human recombinant GST-tagged PDE10A using [3H]-cAMP as substrate after 30 mins by scintillation proximity assay ChEMBL. 24980052
IC50 (binding) = 122.4 nM Inhibition of rat recombinant GST-tagged PDE10A using [3H]-cAMP as substrate by scintillation proximity assay ChEMBL. 24980052
Inhibition (binding) = 4.5 % Inhibition of human recombinant PDE3A using cAMP as substrate at 1 uM after 30 mins by HTRF method ChEMBL. 24980052
Inhibition (binding) = 7.9 % Inhibition of human recombinant PDE4D using [3H]-cAMP as substrate at 1 uM after 30 mins by two-step radiometric assay ChEMBL. 24980052
Inhibition (binding) = 8.2 % Inhibition of human recombinant PDE5A using [3H]-cAMP as substrate at 1 uM after 30 mins by scintillation proximity assay ChEMBL. 24980052
Inhibition (binding) = 16.1 % Inhibition of human recombinant PDE2A using cAMP as substrate at 1 uM after 30 mins by HTRF method ChEMBL. 24980052
Inhibition (binding) = 16.7 % Inhibition of human recombinant PDE7A using [3H]-cAMP as substrate at 1 uM after 30 mins by two-step radiometric assay ChEMBL. 24980052
Inhibition (binding) = 19 % Inhibition of human recombinant PDE5A using [3H]-cAMP as substrate at 10 uM after 30 mins by scintillation proximity assay ChEMBL. 24980052
Inhibition (binding) = 27.2 % Inhibition of human recombinant PDE7A using [3H]-cAMP as substrate at 10 uM after 30 mins by two-step radiometric assay ChEMBL. 24980052
Inhibition (binding) = 27.3 % Inhibition of human recombinant PDE11A using [3H]-cAMP as substrate at 1 uM after 30 mins by two-step radiometric assay ChEMBL. 24980052
Inhibition (binding) = 27.5 % Inhibition of human recombinant PDE3A using cAMP as substrate at 10 uM after 30 mins by HTRF method ChEMBL. 24980052
Inhibition (binding) = 34.7 % Inhibition of human recombinant PDE4D using [3H]-cAMP as substrate at 10 uM after 30 mins by two-step radiometric assay ChEMBL. 24980052
Inhibition (binding) = 38.5 % Inhibition of human recombinant PDE11A using [3H]-cAMP as substrate at 10 uM after 30 mins by two-step radiometric assay ChEMBL. 24980052
Inhibition (binding) = 40.8 % Inhibition of human recombinant PDE2A using cAMP as substrate at 10 uM after 30 mins by HTRF method ChEMBL. 24980052
Inhibition (binding) = 89.3 % Inhibition of human recombinant GST-tagged PDE10A using [3H]-cAMP as substrate at 1 uM after 30 mins by scintillation proximity assay ChEMBL. 24980052
Stabilty (ADMET) = 60.4 % Metabolic stability in CD1 mouse liver microsomes incubated for 10 mins prior to NADPH addition measured after 60 mins by LC/MS/MS analysis ChEMBL. 24980052
Stabilty (ADMET) = 75.4 % Metabolic stability in human liver microsomes incubated for 10 mins prior to NADPH addition measured after 60 mins by LC/MS/MS analysis ChEMBL. 24980052

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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