TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 420.499 | Formula: C22H32N2O6
H donors: 0 H acceptors: 1 LogP: 2.8 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1OC1CCCC1)/C=N/OCC(OC(=O)C)CN1CCOCC1
InChi: 1S/C22H32N2O6/c1-17(25)29-20(15-24-9-11-27-12-10-24)16-28-23-14-18-7-8-21(26-2)22(13-18)30-19-5-3-4-6-19/h7-8,13-14,19-20H,3-6,9-12,15-16H2,1-2H3/b23-14+
InChiKey: XXXGBSFZPBXITL-OEAKJJBVSA-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
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
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
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	cAMP-specific 3',5'-cyclic phosphodiesterase, isoform F, putative	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	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

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
Schistosoma mansoni	hypothetical protein	0.0016	0.0021	0.0049
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0059	0.2004	0.4523
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.1374	0.3086
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1234	0.1397
Trypanosoma brucei	PAB1-binding protein , putative	0.0025	0.0447	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.1374	0.3086
Loa Loa (eye worm)	hypothetical protein	0.004	0.1148	0.1298
Brugia malayi	Pre-SET motif family protein	0.003	0.0657	0.0732
Schistosoma mansoni	hypothetical protein	0.0016	0.0021	0.0049
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0059	0.2004	0.4523
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.003	0.0657	0.1491
Brugia malayi	hypothetical protein	0.0025	0.0447	0.049
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1374	0.312
Trichomonas vaginalis	set domain proteins, putative	0.0234	1	0.5
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0036	0.0931	0.2076
Echinococcus granulosus	histone lysine methyltransferase setb	0.0046	0.1426	0.3206
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0022	0.0327	0.0697
Echinococcus multilocularis	methyl CpG binding domain protein 2	0.0017	0.0079	0.0132
Schistosoma mansoni	zinc finger protein	0.0019	0.0193	0.0438
Schistosoma mansoni	hypothetical protein	0.002	0.0241	0.0547
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0036	0.0931	0.2076
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.0112	0.4404	1
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0848	0.0952
Giardia lamblia	CAMP-specific 3,5-cyclic phosphodiesterase 4B	0.0112	0.4404	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.1374	0.1558
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.003	0.0657	0.053
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.0112	0.4404	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.1374	0.3086
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0022	0.0327	0.0742
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0447	1
Echinococcus granulosus	methyl CpG binding domain protein 2	0.0017	0.0079	0.0132
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0046	0.1426	0.3239
Brugia malayi	hypothetical protein	0.0016	0.0044	0.0026
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.1559	0.1772
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	0.0112	0.4404	1
Schistosoma mansoni	bromodomain containing protein	0.0063	0.2165	0.4917
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.1374	0.1558
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1374	0.312
Loa Loa (eye worm)	hypothetical protein	0.0038	0.1041	0.1175
Loa Loa (eye worm)	cyclic AMP specific phosphodiesterase PDE4D5A	0.0098	0.3784	0.4335
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0046	0.1426	0.3206
Schistosoma mansoni	hypothetical protein	0.0034	0.0848	0.1924
Plasmodium vivax	SET domain protein, putative	0.003	0.0657	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0447	0.5
Schistosoma mansoni	hypothetical protein	0.0016	0.0021	0.0049
Leishmania major	hypothetical protein, conserved	0.0025	0.0447	1
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase R153.1, putative	0.0098	0.3784	0.4335
Brugia malayi	Bromodomain containing protein	0.0074	0.2694	0.3079
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.1559	0.1772
Brugia malayi	Bromodomain containing protein	0.0038	0.1038	0.1171
Loa Loa (eye worm)	PHD-finger family protein	0.002	0.0241	0.0253
Echinococcus multilocularis	zinc finger protein	0.0019	0.0193	0.0392
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0017	0.0079	0.018
Schistosoma mansoni	camp-specific 35-cyclic phosphodiesterase	0.0112	0.4404	1
Brugia malayi	Pre-SET motif family protein	0.0206	0.8702	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1374	0.312
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0447	1
Echinococcus granulosus	zinc finger protein	0.0019	0.0193	0.0392
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0447	0.5
Loa Loa (eye worm)	hypothetical protein	0.0049	0.1559	0.1772
Loa Loa (eye worm)	bromodomain containing protein	0.0017	0.0107	0.0098
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.0112	0.4404	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.1426	0.1618
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.0112	0.4404	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.1559	0.1772
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0046	0.1426	0.3239
Brugia malayi	PHD-finger family protein	0.0025	0.0434	0.0475
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.003	0.0657	0.145
Loa Loa (eye worm)	hypothetical protein	0.0112	0.4404	0.5049
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0017	0.0079	0.018
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0657	0.1491
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0028	0.0607	0.1337
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.0098	0.3784	0.8585
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0206	0.8702	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0447	0.049
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.0098	0.3784	0.8585
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0848	0.0952
Echinococcus granulosus	fetal alzheimer antigen falz	0.0022	0.0327	0.0697
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.1374	0.3086
Schistosoma mansoni	hypothetical protein	0.0016	0.0021	0.0049
Loa Loa (eye worm)	hypothetical protein	0.007	0.2501	0.2857

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 3.98 uM	Inhibition of PDE4 from human U937 cells	ChEMBL.	19827751
Inhibition (binding)	= 68 %	Inhibition of PDE4 from human U937 cells at 10 uM relative to control	ChEMBL.	19827751
Inhibition (binding)	= 70 %	Inhibition of PDE4 from human U937 cells at 10 uM relative to control	ChEMBL.	19827751
Inhibition (binding)	= 73 %	Inhibition of PDE4 from human U937 cells at 10 uM relative to control	ChEMBL.	19827751

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

ChEMBL: CHEMBL569632

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1065152