Detailed information for compound 46945

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 526.479 | Formula: C28H22F4N2O4
  • H donors: 0 H acceptors: 3 LogP: 6.34 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: FC(Oc1cc(ccc1OC(F)F)C(c1ccc(cc1)C(=O)c1ccc(cn1)C)Cc1cc[n+](cc1)[O-])F
  • InChi: 1S/C28H22F4N2O4/c1-17-2-8-23(33-16-17)26(35)20-5-3-19(4-6-20)22(14-18-10-12-34(36)13-11-18)21-7-9-24(37-27(29)30)25(15-21)38-28(31)32/h2-13,15-16,22,27-28H,14H2,1H3
  • InChiKey: ONHWYOXYXVKPFJ-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 4A, cAMP-specific Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 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
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
Loa Loa (eye worm) 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
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 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 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
Schistosoma japonicum cAMP-specific 3',5'-cyclic phosphodiesterase 4D, putative 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
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 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 multilocularis 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
Schistosoma japonicum cAMP-specific 3',5'-cyclic phosphodiesterase 4C, putative 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
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
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0048 0.1234 0.5
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0112 0.7357 0.6986
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0112 0.7357 1
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0048 0.1234 0.5
Echinococcus multilocularis thioredoxin glutathione reductase 0.0139 1 1
Trichomonas vaginalis glutathione reductase, putative 0.0048 0.1234 0.5
Toxoplasma gondii thioredoxin reductase 0.0139 1 1
Plasmodium falciparum thioredoxin reductase 0.0139 1 1
Plasmodium vivax thioredoxin reductase, putative 0.0139 1 1
Trypanosoma brucei trypanothione reductase 0.0139 1 1
Loa Loa (eye worm) thioredoxin reductase 0.0139 1 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0048 0.1234 0.5
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0048 0.1234 0.5
Trypanosoma cruzi trypanothione reductase, putative 0.0139 1 1
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0112 0.7357 0.6986
Brugia malayi Thioredoxin reductase 0.0139 1 1
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0098 0.6046 0.549
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0098 0.6046 0.549
Echinococcus granulosus thioredoxin glutathione reductase 0.0139 1 1
Loa Loa (eye worm) glutathione reductase 0.0139 1 1
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0112 0.7357 0.6986
Plasmodium falciparum glutathione reductase 0.0139 1 1
Loa Loa (eye worm) hypothetical protein 0.0112 0.7357 0.3316
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0048 0.1234 0.5
Leishmania major trypanothione reductase 0.0139 1 1
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0112 0.7357 0.6986
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0048 0.1234 0.1234
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0098 0.6046 0.6046
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0112 0.7357 0.6986
Trichomonas vaginalis mercuric reductase, putative 0.0048 0.1234 0.5
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0048 0.1234 0.5
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0112 0.7357 0.6986
Plasmodium vivax glutathione reductase, putative 0.0139 1 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0048 0.1234 0.5
Treponema pallidum NADH oxidase 0.0048 0.1234 0.5
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0139 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.3 nM Inhibitory concentration against human PDE4A isoform using a construct representing the common region of spliced variants expressed as GST-fusion protein in Sf9 cells ChEMBL. 12031319
IC50 (binding) = 7.3 nM Inhibitory concentration against human PDE4A isoform using a construct representing the common region of spliced variants expressed as GST-fusion protein in Sf9 cells ChEMBL. 12031319
IC50 (functional) = 0.89 uM Inhibitory concentration of compound against LPS- induced TNF-alpha production in whole human blood assay ChEMBL. 12031319
IC50 (functional) = 0.89 uM Inhibitory concentration of compound against LPS- induced TNF-alpha production in whole human blood assay ChEMBL. 12031319

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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