Detailed information for compound 1945764

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 391.408 | Formula: C21H23F2NO4
  • H donors: 1 H acceptors: 1 LogP: 4.83 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)CNC(=O)c1ccc(c(c1)OC1CCCC1)OC(F)F
  • InChi: 1S/C21H23F2NO4/c1-26-16-9-6-14(7-10-16)13-24-20(25)15-8-11-18(28-21(22)23)19(12-15)27-17-4-2-3-5-17/h6-12,17,21H,2-5,13H2,1H3,(H,24,25)
  • InChiKey: DBNDIIUELFNMBG-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 4B, cAMP-specific Starlite/ChEMBL References
Homo sapiens phosphodiesterase 4A, cAMP-specific References
Homo sapiens phosphodiesterase 4C, cAMP-specific 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
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
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
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
Neospora caninum cAMP-specific phosphodiesterase, 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
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 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
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) cyclic AMP specific phosphodiesterase PDE4D5A 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 4D, 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
Loa Loa (eye worm) hypothetical protein 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 mansoni camp-specific 35-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
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 tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0109 0.0829 0.5
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0447 0.8337 0.8186
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0392 0.7128 0.6869
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0447 0.8337 0.8186
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0109 0.0829 0.1741
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0207 0.3007 0.5
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0447 0.8337 0.8186
Leishmania major acetyl-CoA carboxylase, putative 0.0286 0.4763 1
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0109 0.0829 0.5
Trypanosoma cruzi acetyl-CoA carboxylase 0.0177 0.2343 1
Mycobacterium ulcerans pyruvate carboxylase 0.0109 0.0829 0.5
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0109 0.0829 0.5
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0286 0.4763 0.524
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0207 0.3007 0.5
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A 0.0392 0.7128 0.6816
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0447 0.8337 1
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0447 0.8337 0.5
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0447 0.8337 0.8186
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0447 0.8337 1
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0109 0.0829 0.5
Schistosoma mansoni acetyl-CoA carboxylase 0.0286 0.4763 0.524
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0286 0.4763 0.429
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0392 0.7128 1
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0109 0.0829 0.5
Echinococcus granulosus acetyl coenzyme A carboxylase 1 0.0286 0.4763 0.429
Trypanosoma brucei acetyl-CoA carboxylase 0.0286 0.4763 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0109 0.0829 0.5
Loa Loa (eye worm) hypothetical protein 0.0447 0.8337 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0109 0.0829 0.5
Chlamydia trachomatis biotin carboxylase 0.0099 0.0607 0.5
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0286 0.4763 0.524
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0109 0.0829 0.1741
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0392 0.7128 0.6869

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 1 10'5nM Inhibition of human PDE2A using AM-Cyclic-3',5'-AMP after 60 mins by fluorescence polarization assay ChEMBL. 26526739
IC50 (binding) > 1 10'5nM Inhibition of human PDE1A using AM-Cyclic-3',5'-AMP after 60 mins by fluorescence polarization assay ChEMBL. 26526739
IC50 (binding) > 1 10'5nM Inhibition of human PDE3B using AM-Cyclic-3',5'-AMP after 60 mins by fluorescence polarization assay ChEMBL. 26526739
IC50 (binding) > 1 10'5nM Inhibition of human PDE5A using AM-Cyclic-3',5'-AMP after 60 mins by fluorescence polarization assay ChEMBL. 26526739
IC50 (binding) > 1 10'5nM Inhibition of human PDE6C using AM-Cyclic-3',5'-AMP after 60 mins by fluorescence polarization assay ChEMBL. 26526739
IC50 (binding) > 1 10'5nM Inhibition of human PDE7A using AM-Cyclic-3',5'-AMP after 60 mins by fluorescence polarization assay ChEMBL. 26526739
IC50 (binding) > 1 10'5nM Inhibition of human PDE8A1 using AM-Cyclic-3',5'-AMP after 60 mins by fluorescence polarization assay ChEMBL. 26526739
IC50 (binding) > 1 10'5nM Inhibition of human PDE9A2 using AM-Cyclic-3',5'-AMP after 60 mins by fluorescence polarization assay ChEMBL. 26526739
IC50 (binding) > 1 10'5nM Inhibition of human PDE10A2 using AM-Cyclic-3',5'-AMP after 60 mins by fluorescence polarization assay ChEMBL. 26526739
IC50 (binding) > 1 10'5nM Inhibition of human PDE11A using AM-Cyclic-3',5'-AMP after 60 mins by fluorescence polarization assay ChEMBL. 26526739
IC50 (binding) = 94 nM Inhibition of human full-length PDE4D7 using AM-Cyclic-3',5'-AMP after 60 mins by fluorescence polarization assay ChEMBL. 26526739
IC50 (binding) = 976 nM Inhibition of human full-length PDE4B1 using AM-Cyclic-3',5'-AMP after 60 mins by fluorescence polarization assay ChEMBL. 26526739
IC50 (binding) = 1.1 uM Inhibition of core catalytic domains of human PDE4 using AM-Cyclic-3',5'-AMP after 60 mins by fluorescence polarization assay ChEMBL. 26526739
Inhibition (binding) = 1 % Inhibition of human PDE10A2 using AM-Cyclic-3',5'-AMP at 10 uM after 60 mins by fluorescence polarization assay ChEMBL. 26526739
Inhibition (binding) = 2 % Inhibition of human PDE11A using AM-Cyclic-3',5'-AMP at 10 uM after 60 mins by fluorescence polarization assay ChEMBL. 26526739
Inhibition (binding) = 2 % Inhibition of human PDE3B using AM-Cyclic-3',5'-AMP at 10 uM after 60 mins by fluorescence polarization assay ChEMBL. 26526739
Inhibition (binding) = 2 % Inhibition of human PDE2A using AM-Cyclic-3',5'-AMP at 10 uM after 60 mins by fluorescence polarization assay ChEMBL. 26526739
Inhibition (binding) = 3 % Inhibition of human PDE7A using AM-Cyclic-3',5'-AMP at 10 uM after 60 mins by fluorescence polarization assay ChEMBL. 26526739
Inhibition (binding) = 5 % Inhibition of human PDE6C using AM-Cyclic-3',5'-AMP at 10 uM after 60 mins by fluorescence polarization assay ChEMBL. 26526739
Inhibition (binding) = 6 % Inhibition of human PDE9A2 using AM-Cyclic-3',5'-AMP at 10 uM after 60 mins by fluorescence polarization assay ChEMBL. 26526739
Inhibition (binding) = 10 % Inhibition of human PDE8A1 using AM-Cyclic-3',5'-AMP at 10 uM after 60 mins by fluorescence polarization assay ChEMBL. 26526739
Inhibition (binding) = 11 % Inhibition of human PDE1A using AM-Cyclic-3',5'-AMP at 10 uM after 60 mins by fluorescence polarization assay ChEMBL. 26526739
Inhibition (binding) = 16 % Inhibition of human PDE5A using AM-Cyclic-3',5'-AMP at 10 uM after 60 mins by fluorescence polarization assay ChEMBL. 26526739

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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