Detailed information for compound 1739277

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 407.896 | Formula: C22H22ClN5O
  • H donors: 1 H acceptors: 4 LogP: 3.93 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC1CCCN(C1)Cc1ccc2c(c1)n1c(nnc1c(n2)C)c1ccccc1Cl
  • InChi: 1S/C22H22ClN5O/c1-14-21-25-26-22(17-6-2-3-7-18(17)23)28(21)20-11-15(8-9-19(20)24-14)12-27-10-4-5-16(29)13-27/h2-3,6-9,11,16,29H,4-5,10,12-13H2,1H3
  • InChiKey: YCWMKHFHOBOJHS-UHFFFAOYSA-N  

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 2A, cGMP-stimulated Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 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
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
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 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 japonicum cGMP-dependent 3',5'-cyclic phosphodiesterase, putative 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
Schistosoma japonicum ko:K01120 3',5'-cyclic-nucleotide phosphodiesterase [EC3.1.4.17], putative 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
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase Get druggable targets OG5_135549 All targets in OG5_135549

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania mexicana cAMP specific phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 672 aa 30.2 %
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 %
Leishmania donovani cAMP specific phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 671 aa 30.6 %
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 %
Leishmania braziliensis cAMP specific phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 674 aa 29.2 %
Leishmania infantum cAMP specific phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 671 aa 30.6 %
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 cyclic nucleotide phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 668 aa 25.7 %
Trypanosoma congolense cAMP-specific phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 656 aa 30.9 %
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 712 aa 25.0 %
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 cGMP-inhibited 3,5-cyclic phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 668 aa 24.7 %
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 %
Trypanosoma brucei gambiense cAMP-specific phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 666 aa 30.5 %
Leishmania mexicana cAMP specific phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 671 aa 30.8 %
Drosophila melanogaster Phosphodiesterase 6 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 684 aa 32.2 %
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 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 %
Trypanosoma brucei cAMP-specific phosphodiesterase cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 661 aa 30.3 %
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 %
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 %
Leishmania infantum cAMP specific phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 671 aa 30.4 %
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 %
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 682 aa 28.9 %
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase phosphodiesterase 2A, cGMP-stimulated 934 aa 748 aa 27.1 %
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-specific 3,5-cyclic phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 666 aa 29.1 %
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 683 aa 27.5 %
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 cAMP-specific 3,5-cyclic phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 665 aa 23.5 %
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 %
Trypanosoma brucei gambiense cAMP-specific phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 661 aa 30.3 %
Leishmania braziliensis cAMP specific phosphodiesterase, putative cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A   794 aa 674 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 %
Trypanosoma brucei cAMP-specific phosphodiesterase 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 653 aa 23.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni phosphoglucomutase 0.0161 0.1159 0.058
Trypanosoma brucei aldo-keto reductase, putative 0.0462 0.7165 0.6979
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0313 0.4199 0.5472
Treponema pallidum ribonuclease H (rnhA) 0.0161 0.1159 0.5
Plasmodium vivax aldehyde reductase, putative 0.0134 0.0615 0.5
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0134 0.0615 0.5
Trypanosoma brucei ribonuclease H1 0.0161 0.1159 0.058
Echinococcus multilocularis aldo keto reductase 0.0462 0.7165 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0462 0.7165 1
Trypanosoma cruzi ribonuclease H1, putative 0.0161 0.1159 0.0831
Trichomonas vaginalis aldo-keto reductase, putative 0.0462 0.7165 1
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0462 0.7165 1
Trypanosoma brucei RNA helicase, putative 0.0604 1 1
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0134 0.0615 0.0858
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0161 0.1159 0.5
Schistosoma mansoni phosphoglucomutase 0.0161 0.1159 0.058
Mycobacterium leprae Conserved hypothetical protein 0.0328 0.4494 0.5922
Trichomonas vaginalis aldo-keto reductase, putative 0.0462 0.7165 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0462 0.7165 1
Onchocerca volvulus 0.0462 0.7165 1
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0462 0.7165 1
Echinococcus multilocularis aldo keto reductase 0.0462 0.7165 1
Echinococcus multilocularis ribonuclease H1 0.0161 0.1159 0.0831
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0462 0.7165 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0134 0.0615 0.0858
Leishmania major prostaglandin f synthase, putative 0.0462 0.7165 1
Trypanosoma brucei ingi protein (ORF1) 0.0175 0.1432 0.0871
Toxoplasma gondii ribonuclease HI protein 0.0161 0.1159 0.0831
Onchocerca volvulus 0.0462 0.7165 1
Brugia malayi RNase H family protein 0.0161 0.1159 0.0831
Echinococcus multilocularis aldo keto reductase 0.0462 0.7165 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0462 0.7165 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0462 0.7165 1
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0313 0.4199 0.5472
Onchocerca volvulus 0.0462 0.7165 1
Echinococcus multilocularis aldehyde reductase 0.0328 0.4494 0.5922
Trypanosoma brucei prostaglandin f synthase 0.0462 0.7165 0.6979
Trypanosoma cruzi ribonuclease H1, putative 0.0161 0.1159 0.0831
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.0313 0.4199 0.5472
Toxoplasma gondii aldose reductase, putative 0.0462 0.7165 1
Mycobacterium ulcerans oxidoreductase 0.0462 0.7165 1
Echinococcus granulosus aldo keto reductase 0.0462 0.7165 1
Schistosoma mansoni phosphoglucomutase 0.0161 0.1159 0.058
Trypanosoma brucei ingi protein (ORF1) 0.0175 0.1432 0.0871
Loa Loa (eye worm) oxidoreductase 0.0462 0.7165 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0462 0.7165 1
Loa Loa (eye worm) oxidoreductase 0.0462 0.7165 1
Schistosoma mansoni aldo-keto reductase 0.0462 0.7165 0.6979
Echinococcus granulosus aldo keto reductase 0.0462 0.7165 1
Schistosoma mansoni pol-related 0.0462 0.7165 0.6979
Loa Loa (eye worm) hypothetical protein 0.0161 0.116 0.0832
Trichomonas vaginalis aldo/keto reductase, putative 0.0462 0.7165 1
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0175 0.1432 0.0871
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0462 0.7165 1
Plasmodium falciparum aldehyde reductase, putative 0.0134 0.0615 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0462 0.7165 1
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0161 0.116 0.0832
Onchocerca volvulus 0.0462 0.7165 1
Trypanosoma cruzi aldo-keto reductase 0.0462 0.7165 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0462 0.7165 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0462 0.7165 1
Leishmania major aldo-keto reductase-like protein 0.0462 0.7165 1
Plasmodium falciparum aldo-keto reductase, putative 0.0134 0.0615 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0462 0.7165 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0462 0.7165 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0134 0.0615 0.0858
Loa Loa (eye worm) oxidoreductase 0.0462 0.7165 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0462 0.7165 1
Loa Loa (eye worm) oxidoreductase 0.0462 0.7165 1
Trichomonas vaginalis conserved hypothetical protein 0.0134 0.0615 0.0858
Onchocerca volvulus 0.0462 0.7165 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0462 0.7165 1
Giardia lamblia Aldose reductase 0.0462 0.7165 1
Brugia malayi RNase H family protein 0.0161 0.1159 0.0831
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0462 0.7165 1
Loa Loa (eye worm) oxidoreductase 0.0462 0.7165 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0462 0.7165 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0462 0.7165 1
Onchocerca volvulus 0.0462 0.7165 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0462 0.7165 1
Trichomonas vaginalis ribonuclease H1, putative 0.0161 0.1159 0.1617
Trypanosoma brucei hypothetical protein, conserved 0.0175 0.1432 0.0871
Echinococcus granulosus aldo keto reductase 0.0462 0.7165 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0462 0.7165 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0462 0.7165 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0462 0.7165 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0462 0.7165 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0462 0.7165 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0134 0.0615 0.0858
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0462 0.7165 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0462 0.7165 1
Leishmania major ribonuclease H1, putative 0.0161 0.1159 0.0831
Loa Loa (eye worm) hypothetical protein 0.0462 0.7165 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0462 0.7165 1
Entamoeba histolytica aldose reductase, putative 0.0462 0.7165 1
Entamoeba histolytica aldose reductase, putative 0.0462 0.7165 1
Schistosoma mansoni aldo-keto reductase 0.0462 0.7165 0.6979
Trichomonas vaginalis aldo-keto reductase, putative 0.0462 0.7165 1
Loa Loa (eye worm) hypothetical protein 0.0297 0.3882 0.4989
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0462 0.7165 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0462 0.7165 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0462 0.7165 1
Echinococcus granulosus aldehyde reductase 0.0328 0.4494 0.5922
Echinococcus granulosus hypothetical protein 0.0462 0.7165 1
Echinococcus multilocularis aldo keto reductase 0.0462 0.7165 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0462 0.7165 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0462 0.7165 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0462 0.7165 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0462 0.7165 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0462 0.7165 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0462 0.7165 1
Onchocerca volvulus Ribonuclease H1 homolog 0.0161 0.1159 0.0831
Trichomonas vaginalis aldo-keto reductase, putative 0.0462 0.7165 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0462 0.7165 1
Giardia lamblia Aldose reductase 0.0462 0.7165 1
Loa Loa (eye worm) hypothetical protein 0.0256 0.3062 0.3737
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0462 0.7165 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0462 0.7165 1
Brugia malayi RNase H family protein 0.0161 0.1159 0.0831
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0462 0.7165 1
Trypanosoma brucei unspecified product 0.0175 0.1432 0.0871
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0462 0.7165 1
Echinococcus granulosus ribonuclease H1 0.0161 0.1159 0.0831
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.0161 0.116 0.0581
Entamoeba histolytica aldose reductase, putative 0.0462 0.7165 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6.3 nM Inhibition of human recombinant PDE2A expressed in Sf9 cells by scintillation proximity assay ChEMBL. 23260348
IC50 (binding) = 21 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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