TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 520.64 | Formula: C29H32N2O5S
H donors: 0 H acceptors: 4 LogP: 4.9 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc(cc1OC1CCCC1)C1(CCN(C1=O)S(=O)(=O)c1ccc(cc1)C)Cc1ccncc1
InChi: 1S/C29H32N2O5S/c1-21-7-10-25(11-8-21)37(33,34)31-18-15-29(28(31)32,20-22-13-16-30-17-14-22)23-9-12-26(35-2)27(19-23)36-24-5-3-4-6-24/h7-14,16-17,19,24H,3-6,15,18,20H2,1-2H3
InChiKey: OKGMHDVECIFLJL-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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 4D, 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
Neospora caninum	cAMP-specific phosphodiesterase, putative	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
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
Cryptosporidium parvum	membrane associated HD superfamily cyclic nucleotide phosphodiesterase domain containing 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	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)	cyclic AMP specific phosphodiesterase PDE4D5A	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
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_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 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
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
Cryptosporidium hominis	hypothetical 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

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	photoreceptor-specific nuclear receptor	0.0267	0.0447	0.1275
Loa Loa (eye worm)	hypothetical protein	0.1003	0.3055	0.8725
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0267	0.0447	0.1275
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0267	0.0447	0.1275
Loa Loa (eye worm)	hypothetical protein	0.0267	0.0447	0.1275
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0267	0.0447	0.0447
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.2821	0.95	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0267	0.0447	0.1275
Loa Loa (eye worm)	hypothetical protein	0.0267	0.0447	0.1275
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0267	0.0447	0.047
Loa Loa (eye worm)	hypothetical protein	0.0267	0.0447	0.1275
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0267	0.0447	0.047
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0267	0.0447	0.047
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0267	0.0447	0.1275
Loa Loa (eye worm)	hypothetical protein	0.0267	0.0447	0.1275
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0267	0.0447	0.0447
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0267	0.0447	0.1275
Brugia malayi	nuclear receptor NHR-88	0.0267	0.0447	0.1275
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0267	0.0447	0.0447
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0267	0.0447	0.1275
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0267	0.0447	0.047
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0267	0.0447	0.1275
Schistosoma mansoni	thyroid hormone receptor	0.0267	0.0447	0.0447
Schistosoma mansoni	thyroid hormone receptor	0.0267	0.0447	0.0447
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0267	0.0447	0.047
Echinococcus multilocularis	FTZ F1 alpha	0.0267	0.0447	0.047
Echinococcus granulosus	FTZ F1 alpha	0.0267	0.0447	0.0447
Echinococcus granulosus	ecdysone induced protein 78C	0.0267	0.0447	0.0447
Brugia malayi	nuclear hormone receptor	0.1129	0.3501	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0267	0.0447	0.1275
Loa Loa (eye worm)	hypothetical protein	0.0267	0.0447	0.1275
Loa Loa (eye worm)	hypothetical protein	0.0267	0.0447	0.1275
Schistosoma mansoni	nuclear hormone receptor	0.0267	0.0447	0.0447
Brugia malayi	Steroid receptor seven-up type 2	0.0267	0.0447	0.1275
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.127	0.4001	1
Loa Loa (eye worm)	steroid hormone receptor	0.0267	0.0447	0.1275
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0267	0.0447	0.0447
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0267	0.0447	0.0447
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0267	0.0447	0.1275
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0267	0.0447	0.0447
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0267	0.0447	0.1275
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0267	0.0447	0.0447
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0267	0.0447	0.1275
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0267	0.0447	0.1275
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0267	0.0447	0.1275
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.1129	0.3501	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0267	0.0447	0.1275
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0267	0.0447	0.1275
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0267	0.0447	0.1275
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0267	0.0447	0.0447
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0267	0.0447	0.047
Brugia malayi	ecdysteroid receptor	0.0267	0.0447	0.1275
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0267	0.0447	0.0447
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0267	0.0447	0.1275
Schistosoma mansoni	RAR-like nuclear receptor	0.0267	0.0447	0.0447
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0267	0.0447	0.0447
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0267	0.0447	0.1275
Loa Loa (eye worm)	hypothetical protein	0.0267	0.0447	0.1275
Echinococcus multilocularis	ecdysone induced protein 78C	0.0267	0.0447	0.047
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0267	0.0447	0.0447
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0267	0.0447	0.1275
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0267	0.0447	0.047
Brugia malayi	Nuclear hormone receptor-like 1	0.0267	0.0447	0.1275
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0267	0.0447	0.0447
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0267	0.0447	0.1275
Schistosoma mansoni	coup transcription factor	0.0267	0.0447	0.0447
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0267	0.0447	0.0447
Schistosoma mansoni	retinoic acid receptor RXR	0.2962	1	1
Loa Loa (eye worm)	hypothetical protein	0.0267	0.0447	0.1275
Brugia malayi	steroid hormone receptor	0.0267	0.0447	0.1275
Brugia malayi	nuclear hormone receptor	0.0267	0.0447	0.1275

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 61 nM	In vitro inhibition of phosphodiesterase (PDE IV) from guinea pig macrophages.	ChEMBL.	9871693
IC50 (binding)	= 61 nM	In vitro inhibition of phosphodiesterase (PDE IV) from guinea pig macrophages.	ChEMBL.	9871693
Ki (binding)	= 217 nM	Affinity for phosphodiesterase (PDE IV) in guinea pig brain membrane using [3H]-rolipram displacement.	ChEMBL.	9871693
Ki (binding)	= 217 nM	Affinity for phosphodiesterase (PDE IV) in guinea pig brain membrane using [3H]-rolipram displacement.	ChEMBL.	9871693

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 226272