Detailed information for compound 45453

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 363.45 | Formula: C23H25NO3
  • H donors: 0 H acceptors: 1 LogP: 4.8 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1OC1CCCC1)[C@@H](c1cocc1)Cc1ccncc1
  • InChi: 1S/C23H25NO3/c1-25-22-7-6-18(15-23(22)27-20-4-2-3-5-20)21(19-10-13-26-16-19)14-17-8-11-24-12-9-17/h6-13,15-16,20-21H,2-5,14H2,1H3/t21-/m0/s1
  • InChiKey: VXEVYFDHTGJVMR-NRFANRHFSA-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
Homo sapiens phosphodiesterase 4A, cAMP-specific Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum cAMP-specific 3',5'-cyclic phosphodiesterase 4D, putative Get druggable targets OG5_128242 All targets in OG5_128242
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein Get druggable targets OG5_128242 All targets in OG5_128242
Neospora caninum cAMP-specific phosphodiesterase, putative Get druggable targets OG5_128242 All targets in OG5_128242
Schistosoma japonicum cAMP-specific 3',5'-cyclic phosphodiesterase, isoform F, putative Get druggable targets OG5_128242 All targets in OG5_128242
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B Get druggable targets OG5_128242 All targets in OG5_128242
Schistosoma japonicum IPR002073,3'5'-cyclic nucleotide phosphodiesterase,domain-containing Get druggable targets OG5_128242 All targets in OG5_128242
Schistosoma japonicum cAMP-specific 3',5'-cyclic phosphodiesterase 4D, putative Get druggable targets OG5_128242 All targets in OG5_128242
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Schistosoma japonicum cAMP-specific 3',5'-cyclic phosphodiesterase 4C, putative Get druggable targets OG5_128242 All targets in OG5_128242
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A Get druggable targets OG5_128242 All targets in OG5_128242
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_128242 All targets in OG5_128242
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128242 All targets in OG5_128242
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative Get druggable targets OG5_128242 All targets in OG5_128242
Cryptosporidium parvum membrane associated HD superfamily cyclic nucleotide phosphodiesterase domain containing protein Get druggable targets OG5_128242 All targets in OG5_128242

By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus nuclear receptor co repressor related ncor 0.0845 0.9768 0.9768
Trypanosoma cruzi histone deacetylase, putative 0.0837 0.9661 1
Trypanosoma cruzi histone deacetylase, putative 0.0837 0.9661 1
Toxoplasma gondii histone deacetylase HDAC1 0.0837 0.9661 1
Echinococcus multilocularis histone deacetylase 6 0.0837 0.9661 0.9661
Brugia malayi Histone deacetylase 1 0.0625 0.6833 0.3353
Loa Loa (eye worm) histone deacetylase 11 0.0518 0.5406 0.5596
Plasmodium vivax histone deacetylase 1, putative 0.0625 0.6833 0.3353
Echinococcus granulosus histone deacetylase 7 0.0837 0.9661 0.9661
Brugia malayi histone deacetylase 3 (HD3) 0.0625 0.6833 0.3353
Loa Loa (eye worm) hypothetical protein 0.0625 0.6833 0.7073
Schistosoma mansoni histone deacetylase 4 5 0.0837 0.9661 0.9661
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0625 0.6833 0.5
Trypanosoma cruzi histone deacetylase, putative 0.0837 0.9661 1
Giardia lamblia Histone deacetylase 0.0625 0.6833 1
Leishmania major histone deacetylase, putative 0.0837 0.9661 1
Leishmania major histone deacetylase, putative 0.0837 0.9661 1
Trichomonas vaginalis histone deacetylase, putative 0.0625 0.6833 0.5
Plasmodium vivax histone deacetylase, putative 0.0837 0.9661 1
Echinococcus multilocularis histone deacetylase 1 0.0625 0.6833 0.6833
Loa Loa (eye worm) hypothetical protein 0.0175 0.0838 0.0868
Schistosoma mansoni histone deacetylase hda2 0.0343 0.3082 0.3082
Entamoeba histolytica histone deacetylase, putative 0.0625 0.6833 0.5
Echinococcus granulosus histone deacetylase 6 0.0837 0.9661 0.9661
Echinococcus multilocularis histone deacetylase 6 0.0863 1 1
Toxoplasma gondii histone deacetylase HDAC4 0.0518 0.5406 0.5596
Loa Loa (eye worm) histone deacetylase 0.0837 0.9661 1
Trypanosoma cruzi histone deacetylase 1, putative 0.0625 0.6833 0.5701
Trypanosoma brucei histone deacetylase 1 0.0625 0.6833 0.5701
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0625 0.6833 0.5
Echinococcus multilocularis histone deacetylase 0.0837 0.9661 0.9661
Schistosoma mansoni histone deacetylase 0.0625 0.6833 0.6833
Echinococcus multilocularis histone deacetylase 8 0.0343 0.3082 0.3082
Echinococcus granulosus histone deacetylase 6 0.0837 0.9661 0.9661
Echinococcus granulosus histone deacetylase 8 0.0343 0.3082 0.3082
Echinococcus granulosus histone deacetylase 1 0.0625 0.6833 0.6833
Brugia malayi Histone deacetylase family protein 0.0837 0.9661 1
Echinococcus granulosus histone deacetylase 0.0837 0.9661 0.9661
Onchocerca volvulus Histone deacetylase 10 homolog 0.0343 0.3082 0.5
Loa Loa (eye worm) histone deacetylase 1 0.0625 0.6833 0.7073
Loa Loa (eye worm) hypothetical protein 0.0494 0.5093 0.5272
Trypanosoma cruzi histone deacetylase 1, putative 0.0625 0.6833 0.5701
Trichomonas vaginalis histone deacetylase, putative 0.0625 0.6833 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0625 0.6833 0.5
Brugia malayi Histone deacetylase family protein 0.0837 0.9661 1
Schistosoma mansoni histone deacetylase hda2 0.0863 1 1
Trypanosoma brucei histone deacetylase, putative 0.0837 0.9661 1
Plasmodium falciparum histone deacetylase, putative 0.0837 0.9661 1
Loa Loa (eye worm) histone deacetylase 3 0.0625 0.6833 0.7073
Toxoplasma gondii histone deacetylase HDAC3 0.0625 0.6833 0.7073
Trichomonas vaginalis histone deacetylase, putative 0.0625 0.6833 0.5
Toxoplasma gondii histone deacetylase HDAC2 0.0625 0.6833 0.7073
Trichomonas vaginalis histone deacetylase, putative 0.0625 0.6833 0.5
Loa Loa (eye worm) histone deacetylase 7A 0.0837 0.9661 1
Trichomonas vaginalis histone deacetylase, putative 0.0625 0.6833 0.5
Schistosoma mansoni histone deacetylase 0.0625 0.6833 0.6833
Brugia malayi histone deacetylase 1 (HD1) 0.0625 0.6833 0.3353
Loa Loa (eye worm) hypothetical protein 0.0343 0.3082 0.319
Trypanosoma brucei histone deacetylase 4 0.0837 0.9661 1
Echinococcus multilocularis histone deacetylase 3 0.0625 0.6833 0.6833
Echinococcus multilocularis nuclear receptor co repressor related (ncor) 0.0845 0.9768 0.9768
Echinococcus multilocularis histone deacetylase 7 0.0837 0.9661 0.9661
Echinococcus multilocularis histone deacetylase 6 0.0837 0.9661 0.9661
Plasmodium falciparum histone deacetylase 2 0.0837 0.9661 1
Echinococcus granulosus histone deacetylase 3 0.0625 0.6833 0.6833
Schistosoma mansoni histone deacetylase 4 5 0.0837 0.9661 0.9661
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0625 0.6833 0.5
Loa Loa (eye worm) hypothetical protein 0.052 0.5432 0.5623
Plasmodium vivax histone deacetylase 2, putative 0.0837 0.9661 1
Trypanosoma brucei histone deacetylase 3 0.0837 0.9661 1
Schistosoma mansoni histone deacetylase 1 2 3 0.0343 0.3082 0.3082
Toxoplasma gondii histone deacetylase HDAC5 0.0343 0.3082 0.319

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5 nM Inhibition of human recombinant phosphodiesterase 4A ChEMBL. 12031318
IC50 (binding) = 5 nM Inhibition of human recombinant phosphodiesterase 4A ChEMBL. 12031318
IC50 (functional) = 5.9 uM Inhibition of LPS-stimulated TNF-alpha production in human whole blood ChEMBL. 12031318
IC50 (functional) = 5.9 uM Inhibition of LPS-stimulated TNF-alpha production in human whole blood ChEMBL. 12031318

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 12031318

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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