Detailed information for compound 1951395

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 440.514 | Formula: C26H20N2O3S
  • H donors: 1 H acceptors: 2 LogP: 4.4 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2c(cc1OC)[nH]c(=O)c(c2c1cccc(c1)c1ccccn1)c1cccs1
  • InChi: 1S/C26H20N2O3S/c1-30-21-14-18-20(15-22(21)31-2)28-26(29)25(23-10-6-12-32-23)24(18)17-8-5-7-16(13-17)19-9-3-4-11-27-19/h3-15H,1-2H3,(H,28,29)
  • InChiKey: DHJSIGLFEZHWTN-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 No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 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 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_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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase phosphodiesterase 2A, cGMP-stimulated 934 aa 748 aa 27.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus tyrosine protein kinase Src42A 0.0071 0.4798 0.8379
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.0024 0.0612 0.0977
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0024 0.0612 0.1285
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0081 0.5714 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0073 0.5003 0.8741
Plasmodium vivax hypothetical protein, conserved 0.0018 0 0.5
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0081 0.5714 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0024 0.0612 0.1285
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0024 0.0612 0.1285
Trichomonas vaginalis conserved hypothetical protein 0.007 0.4765 1
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0024 0.0612 0.1285
Brugia malayi protein-tyrosine kinase 0.0073 0.5003 0.4972
Mycobacterium tuberculosis Two component sensor histidine kinase DevS 0.0064 0.4152 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0024 0.0612 0.1285
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0024 0.0612 0.1285
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0024 0.0612 0.1285
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0024 0.0612 0.1285
Mycobacterium tuberculosis Conserved hypothetical protein 0.0046 0.2566 0.6179
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0081 0.5714 1
Trypanosoma brucei GAF domain/TIP41-like family, putative 0.0046 0.2566 1
Echinococcus granulosus tyrosine protein kinase Src64B 0.0081 0.5714 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0024 0.0612 0.1285
Echinococcus granulosus tyrosine protein kinase Src42A 0.0081 0.5714 1
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.0129 1 1
Loa Loa (eye worm) TK protein kinase 0.0065 0.4273 0.4273
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.0024 0.0612 0.0977
Echinococcus granulosus tyrosine protein kinase Fyn 0.0081 0.5714 1
Echinococcus granulosus tyrosine kinase 0.0073 0.5003 0.8741
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.0064 0.4152 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.0024 0.0612 0.0556
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0081 0.5714 1
Echinococcus granulosus tyrosine protein kinase HCK 0.0065 0.4273 0.745
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0024 0.0612 0.1285
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0024 0.0612 0.1285
Toxoplasma gondii GAF domain-containing protein 0.0018 0 0.5
Schistosoma mansoni tyrosine kinase 0.0081 0.5714 0.5689
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0024 0.0612 0.1285
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0024 0.0612 0.1285
Echinococcus granulosus tyrosine protein kinase Lyn 0.0081 0.5714 1
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0024 0.0612 0.1285
Entamoeba histolytica protein kinase, putative 0.0065 0.4273 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0024 0.0612 0.1285
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0024 0.0612 0.1285
Loa Loa (eye worm) TK protein kinase 0.0073 0.5003 0.5003
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0081 0.5714 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0024 0.0612 0.1285
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0081 0.5714 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0024 0.0612 0.1285
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0071 0.4798 0.8379
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0024 0.0612 0.1285
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.0024 0.0612 0.0556
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0024 0.0612 0.1285
Leishmania major hypothetical protein, conserved 0.0046 0.2566 1
Echinococcus multilocularis tyrosine protein kinase HCK 0.0065 0.4273 0.745
Toxoplasma gondii hypothetical protein 0.0018 0 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0024 0.0612 0.1285
Brugia malayi SRC-1 0.0081 0.5714 0.5689
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0024 0.0612 0.1285
Trypanosoma cruzi GAF domain/TIP41-like family, putative 0.0046 0.2566 1
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0073 0.5003 0.8741
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0081 0.5714 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0024 0.0612 0.1285
Echinococcus granulosus tyrosine protein kinase Fyn 0.0081 0.5714 1
Toxoplasma gondii hypothetical protein 0.0018 0 0.5
Plasmodium falciparum GAF domain-related protein, putative 0.0018 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0053 0.3178 0.667
Schistosoma mansoni tyrosine kinase 0.0081 0.5714 0.5689
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.007 0.4765 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.007 0.4765 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0024 0.0612 0.1285
Echinococcus multilocularis tyrosine protein kinase Blk 0.0073 0.5003 0.8741
Mycobacterium leprae conserved hypothetical protein 0.0018 0 0.5
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0024 0.0612 0.0977
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0024 0.0612 0.0977
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0024 0.0612 0.1285
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0053 0.3178 0.667
Echinococcus granulosus tyrosine protein kinase Fyn 0.0081 0.5714 1
Toxoplasma gondii hypothetical protein 0.0018 0 0.5
Echinococcus granulosus tyrosine protein kinase Blk 0.0073 0.5003 0.8741
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.007 0.4765 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0024 0.0612 0.1285
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0081 0.5714 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0024 0.0612 0.1285
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0081 0.5714 1
Loa Loa (eye worm) hypothetical protein 0.0129 1 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0024 0.0612 0.1285
Trypanosoma cruzi GAF domain/TIP41-like family, putative 0.0046 0.2566 1
Loa Loa (eye worm) SRC-1 0.0081 0.5714 0.5714
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0081 0.5714 1
Echinococcus multilocularis tyrosine protein kinase Srms 0.0073 0.5003 0.8741
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0081 0.5714 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 34 nM BindingDB_Patents: Inhibition Assay. The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluorescence polarization (FP) methodology (Huang, W., et al., J. Biomol Screen, 2002, 7: 215). In particular, the compounds of the following examples had activity in reference assays by exhibiting the ability to inhibit the hydrolysis of the phosphosphate ester bond of a cyclic nucleotide. 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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