TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 412.444 | Formula: C23H20N6O2
H donors: 3 H acceptors: 3 LogP: 1.85 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Nc1cc2CCN3c2c(c1)C(=N[C@H](C3=O)NC(=O)c1ccncc1N)c1ccccc1
InChi: 1S/C23H20N6O2/c24-15-10-14-7-9-29-20(14)17(11-15)19(13-4-2-1-3-5-13)27-21(23(29)31)28-22(30)16-6-8-26-12-18(16)25/h1-6,8,10-12,21H,7,9,24-25H2,(H,28,30)/t21-/m0/s1
InChiKey: DOEZEEWEYXCSLV-NRFANRHFSA-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 4B, cAMP-specific		References
Rattus norvegicus	Phosphodiesterase 4	Starlite/ChEMBL	References
Homo sapiens	phosphodiesterase 4C, cAMP-specific		References
Homo sapiens	phosphodiesterase 4A, 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 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
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 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
Toxoplasma gondii	3'5'-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
Giardia lamblia	CAMP-specific 3,5-cyclic phosphodiesterase 4B	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
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, 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
Cryptosporidium hominis	hypothetical 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
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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Onchocerca volvulus	SH3 domain-binding glutamic acid-rich protein homolog	Phosphodiesterase 4	536 aa	527 aa	52.6 %
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	Phosphodiesterase 4	536 aa	456 aa	27.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	nmda type glutamate receptor	0.2291	1	1
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	0.0558	0	0.5
Echinococcus multilocularis	glutamate receptor NMDA	0.1654	0.6323	0.6323
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0637	0.0457	0.0457
Schistosoma mansoni	glutamate receptor NMDA	0.1924	0.7884	1
Echinococcus granulosus	nmda type glutamate receptor	0.1746	0.6852	0.6852
Loa Loa (eye worm)	hypothetical protein	0.0558	0	0.5
Echinococcus multilocularis	nmda type glutamate receptor	0.1746	0.6852	0.6852
Giardia lamblia	CAMP-specific 3,5-cyclic phosphodiesterase 4B	0.0558	0	0.5
Echinococcus granulosus	glutamate receptor NMDA	0.1654	0.6323	0.6323

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= -89 mg kg-1	In vivo inhibition of LPS-stimulated TNF-alpha release in Wistar rats at 10 mg/kg oral dose	ChEMBL.	11123995
ED50 (functional)	= -82 mg kg-1	In vivo inhibition of antigen induced eosinophil recruitment in Brown-Norvway Rats at 10 mg/kg peroral dose	ChEMBL.	11123995
IC50 (binding)	= 340 nM	Inhibition of [3H]-Rolipram binding to Wistar rat brain membranes	ChEMBL.	11123995
IC50 (binding)	= 340 nM	Inhibition of [3H]-Rolipram binding to Wistar rat brain membranes	ChEMBL.	11123995
IC50 (functional)	= 0.08 uM	In vitro inhibition of TNF-alpha release from human peripheral blood monocytes	ChEMBL.	11123995
IC50 (functional)	= 0.398 uM	In vitro inhibition of TNF-alpha-release from human whole blood	ChEMBL.	11123995
IC50 (binding)	= 0.7 uM	Inhibition of phosphodiesterase type 4 isozyme (PDE4) from the U937 human cell line.	ChEMBL.	11123995
IC50 (binding)	= 0.7 uM	Inhibition of phosphodiesterase type 4 isozyme (PDE4) from the U937 human cell line.	ChEMBL.	11123995
IC50 (binding)	> 100 uM	Inhibition of phosphodiesterase 3 (PDE3) isolated from the dog aorta	ChEMBL.	11123995
IC50 (binding)	> 100 uM	Inhibition of phosphodiesterase 1/5 isozyme (PDE1/5) mixture isolated from the guinea pig trachea.	ChEMBL.	11123995
IC50 (binding)	> 100 uM	Inhibition of phosphodiesterase 3 (PDE3) isolated from the dog aorta	ChEMBL.	11123995
IC50 (binding)	> 100 uM	Inhibition of phosphodiesterase 1/5 isozyme (PDE1/5) mixture isolated from the guinea pig trachea.	ChEMBL.	11123995
R+V (functional)	= 3.5 90 min	PDE4-related emetic activity in ferrets after intravenous administration at 10 mg/kg	ChEMBL.	11123995
R+V (functional)	= 3.5 90 min	PDE4-related emetic activity in ferrets after intravenous administration at 10 mg/kg	ChEMBL.	11123995

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: CHEMBL343243
PubChem: 10787820

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 250737