Detailed information for compound 1739495

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 427.886 | Formula: C24H18ClN5O
  • H donors: 1 H acceptors: 4 LogP: 4.99 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc2c(c1)n1c(nnc1c(n2)C)c1ccccc1Cl)NCc1ccccc1
  • InChi: 1S/C24H18ClN5O/c1-15-22-28-29-23(18-9-5-6-10-19(18)25)30(22)21-13-17(11-12-20(21)27-15)24(31)26-14-16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,26,31)
  • InChiKey: LPZCANRRYYLKAQ-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 2A, cGMP-stimulated Starlite/ChEMBL References
Homo sapiens phosphodiesterase 10A Starlite/ChEMBL References
Rattus norvegicus cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Starlite/ChEMBL 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_135549 All targets in OG5_135549
Schistosoma japonicum cGMP-dependent 3',5'-cyclic phosphodiesterase, putative Get druggable targets OG5_135549 All targets in OG5_135549
Schistosoma japonicum ko:K01120 3',5'-cyclic-nucleotide phosphodiesterase [EC3.1.4.17], putative Get druggable targets OG5_135549 All targets in OG5_135549
Schistosoma japonicum cGMP-dependent 3',5'-cyclic phosphodiesterase, putative Get druggable targets OG5_135549 All targets in OG5_135549
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
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase Get druggable targets OG5_135549 All targets in OG5_135549
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein Get druggable targets OG5_135549 All targets in OG5_135549
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 gambiense cAMP-specific phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 666 aa 30.5 %
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 cone cGMP-specific 3,5-cyclic phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 671 aa 26.5 %
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 %
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 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 %
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 %
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 %
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 %
Trypanosoma brucei gambiense cAMP-specific phosphodiesterase, putative 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 cGMP-inhibited 3,5-cyclic phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 668 aa 24.7 %
Leishmania infantum cAMP specific phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 671 aa 30.4 %
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 %
Trypanosoma brucei cAMP-specific phosphodiesterase phosphodiesterase 10A 789 aa 666 aa 30.2 %
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 %
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 %
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 %
Leishmania mexicana cAMP specific phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 672 aa 30.2 %
Trypanosoma brucei cAMP-specific phosphodiesterase cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 666 aa 30.5 %
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase phosphodiesterase 2A, cGMP-stimulated 934 aa 748 aa 27.1 %
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 congolense cAMP-specific phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 656 aa 30.9 %
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 668 aa 25.7 %
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 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 %
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 682 aa 28.9 %
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 %
Leishmania braziliensis cAMP specific phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 674 aa 29.1 %
Leishmania donovani cAMP specific phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 671 aa 30.6 %
Trypanosoma cruzi cAMP specific phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 665 aa 30.5 %
Leishmania braziliensis cAMP specific phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 674 aa 29.2 %
Trichomonas vaginalis 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 %
Trypanosoma cruzi cAMP specific phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 668 aa 30.5 %
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 683 aa 27.5 %
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 %
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 712 aa 25.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0603 1 0.5
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0603 1 1
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0603 1 0.5
Plasmodium vivax RNA helicase-1, putative 0.0603 1 0.5
Treponema pallidum ATP-dependent RNA helicase 0.0603 1 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0603 1 1
Loa Loa (eye worm) hypothetical protein 0.0513 0.8064 0.7789
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0603 1 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.0602 0.9976 0.9973
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0603 1 1
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0603 1 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0603 1 1
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0603 1 1
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0603 1 1
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0603 1 0.5
Leishmania major eukaryotic initiation factor 4a, putative 0.0603 1 0.5
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0603 1 0.5
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0603 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0577 0.9444 0.9365
Plasmodium falciparum eukaryotic initiation factor 4A 0.0603 1 0.5
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0603 1 0.5
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0603 1 0.5
Leishmania major eukaryotic initiation factor 4a, putative 0.0603 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0603 1 1
Echinococcus granulosus eukaryotic initiation factor 4A 0.0603 1 1
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0603 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.38 nM Inhibition of human recombinant PDE2A expressed in Sf9 cells by scintillation proximity assay ChEMBL. 23260348
IC50 (binding) = 29 nM Inhibition of human recombinant PDE10A expressed in Sf9 cells by scintillation proximity assay ChEMBL. 23260348
IC50 (binding) = 74 nM Inhibition of rat PDE10A expressed in Sf9 cells by scintillation proximity assay ChEMBL. 23260348

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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