Detailed information for compound 160887

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 652.776 | Formula: C39H44N2O7
  • H donors: 1 H acceptors: 3 LogP: 6.99 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: OCCOc1cc2nc(nc(c2cc1OC)c1cc(OCC2CC2)cc(c1)OCC1CC1)c1cc(OCC2CC2)cc(c1)OCC1CC1
  • InChi: 1S/C39H44N2O7/c1-43-36-18-34-35(19-37(36)44-11-10-42)40-39(29-14-32(47-22-26-6-7-26)17-33(15-29)48-23-27-8-9-27)41-38(34)28-12-30(45-20-24-2-3-24)16-31(13-28)46-21-25-4-5-25/h12-19,24-27,42H,2-11,20-23H2,1H3
  • InChiKey: JSKVJOHFPHMSJD-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
Homo sapiens phosphodiesterase 3A, cGMP-inhibited Starlite/ChEMBL References
Homo sapiens phosphodiesterase 4A, cAMP-specific Starlite/ChEMBL References
Homo sapiens phosphodiesterase 4D, cAMP-specific Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 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
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 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
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
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 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
Schistosoma japonicum cAMP-specific 3',5'-cyclic phosphodiesterase 4C, putative 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
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 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
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132613 All targets in OG5_132613
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132613 All targets in OG5_132613
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 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 4D, 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
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 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
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein Get druggable targets OG5_132613 All targets in OG5_132613
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 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
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0358 0.0819 0.0819
Brugia malayi Metabotropic glutamate receptor precursor. 0.1398 0.7823 1
Schistosoma mansoni metabotropic glutamate receptor 0.1171 0.6295 0.6906
Schistosoma mansoni metabotropic glutamate receptor 0.0681 0.2995 0.3286
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0541 0.2048 0.1755
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0237 0 0.5
Loa Loa (eye worm) glutamate receptor 0.055 0.211 0.211
Loa Loa (eye worm) hypothetical protein 0.1721 1 1
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.1589 0.9114 1
Echinococcus multilocularis metabotropic glutamate receptor 2 0.1171 0.6295 0.6295
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0237 0 0.5
Echinococcus multilocularis metabotropic glutamate receptor 5 0.1721 1 1
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.1266 0.6938 0.8736
Loa Loa (eye worm) glutamate receptor 0.1398 0.7823 0.7823
Loa Loa (eye worm) hypothetical protein 0.0541 0.2048 0.2048
Brugia malayi metabotropic glutamate receptor type 2 0.0681 0.2995 0.3107
Echinococcus granulosus metabotropic glutamate receptor 2 0.1171 0.6295 0.6295
Loa Loa (eye worm) hypothetical protein 0.05 0.1773 0.1773
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0358 0.0819 0.0819
Loa Loa (eye worm) hypothetical protein 0.0358 0.0819 0.0819

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.8 uM Evaluated for its ability to inhibit PDE3. ChEMBL. 9873643
IC50 (binding) = 7.8 uM Evaluated for its ability to inhibit PDE3. ChEMBL. 9873643
IC50 (binding) = 8.5 uM Evaluated for its ability to inhibit PDE4D. ChEMBL. 9873643
IC50 (binding) = 8.5 uM Evaluated for its ability to inhibit PDE4D. ChEMBL. 9873643
IC50 (binding) = 14 uM Evaluated for its ability to inhibit PDE4A. ChEMBL. 9873643
IC50 (binding) = 14 uM Evaluated for its ability to inhibit PDE4A. ChEMBL. 9873643
IC50 (binding) = 22 uM Evaluated for its ability to inhibit PDE4B. ChEMBL. 9873643
IC50 (binding) = 22 uM Evaluated for its ability to inhibit PDE4B. ChEMBL. 9873643

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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