TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 530.618 | Formula: C29H34N6O4
H donors: 2 H acceptors: 4 LogP: 3.94 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc(cc1OC1CCCC1)Cn1cnc(c2c1nc(n2)C(COc1ccc(cc1)C(=O)N)(C)C)N
InChi: 1S/C29H34N6O4/c1-29(2,16-38-20-11-9-19(10-12-20)26(31)36)28-33-24-25(30)32-17-35(27(24)34-28)15-18-8-13-22(37-3)23(14-18)39-21-6-4-5-7-21/h8-14,17,21H,4-7,15-16,30H2,1-3H3,(H2,31,36)
InChiKey: QKAIAGAOMVVSCM-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
Homo sapiens	phosphodiesterase 4C, cAMP-specific		References
Homo sapiens	phosphodiesterase 4A, cAMP-specific	Starlite/ChEMBL	References
Homo sapiens	phosphodiesterase 4B, 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
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 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 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
Echinococcus granulosus	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
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 granulosus	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
Cryptosporidium parvum	membrane associated HD superfamily cyclic nucleotide phosphodiesterase domain containing protein	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
Giardia lamblia	CAMP-specific 3,5-cyclic phosphodiesterase 4B	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
Schistosoma japonicum	cAMP-specific 3',5'-cyclic phosphodiesterase 4C, 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
Schistosoma japonicum	cAMP-specific 3',5'-cyclic phosphodiesterase 4D, 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
Echinococcus granulosus	neuroligin	0.0765	0.0747	0.078
Loa Loa (eye worm)	hypothetical protein	0.0765	0.0747	0.0747
Loa Loa (eye worm)	hypothetical protein	0.0765	0.0747	0.0747
Loa Loa (eye worm)	hypothetical protein	0.0765	0.0747	0.0747
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.4526	0.9573	1
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0765	0.0747	0.5
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0765	0.0747	0.078
Echinococcus granulosus	carboxylesterase 5A	0.4526	0.9573	1
Trichomonas vaginalis	spcc417.12 protein, putative	0.0765	0.0747	0.5
Brugia malayi	Carboxylesterase family protein	0.4526	0.9573	0.9539
Schistosoma mansoni	BC026374 protein (S09 family)	0.0765	0.0747	0.078
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0765	0.0747	0.078
Loa Loa (eye worm)	hypothetical protein	0.0765	0.0747	0.0747
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.4708	1	0.5
Onchocerca volvulus		0.0765	0.0747	0.5
Echinococcus multilocularis	para nitrobenzyl esterase	0.0765	0.0747	0.078
Loa Loa (eye worm)	carboxylesterase	0.0765	0.0747	0.0747
Loa Loa (eye worm)	hypothetical protein	0.4526	0.9573	0.9573
Leishmania major	C-8 sterol isomerase-like protein	0.4708	1	0.5
Loa Loa (eye worm)	acetylcholinesterase 1	0.4526	0.9573	0.9573
Loa Loa (eye worm)	carboxylesterase	0.4526	0.9573	0.9573
Loa Loa (eye worm)	hypothetical protein	0.4708	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0765	0.0747	0.078
Echinococcus multilocularis	acetylcholinesterase	0.4526	0.9573	1
Mycobacterium ulcerans	carboxylesterase, LipT	0.0765	0.0747	0.5
Schistosoma mansoni	gliotactin	0.0765	0.0747	0.078
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0765	0.0747	0.5
Loa Loa (eye worm)	carboxylesterase	0.0765	0.0747	0.0747
Loa Loa (eye worm)	hypothetical protein	0.0765	0.0747	0.0747
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0765	0.0747	0.078
Loa Loa (eye worm)	hypothetical protein	0.0765	0.0747	0.0747
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0765	0.0747	0.078
Brugia malayi	Carboxylesterase family protein	0.4526	0.9573	0.9539
Onchocerca volvulus		0.0765	0.0747	0.5
Echinococcus multilocularis	neuroligin	0.0765	0.0747	0.078
Echinococcus granulosus	acetylcholinesterase	0.4526	0.9573	1
Echinococcus granulosus	para nitrobenzyl esterase	0.0765	0.0747	0.078
Echinococcus multilocularis	acetylcholinesterase	0.4526	0.9573	1
Loa Loa (eye worm)	hypothetical protein	0.2406	0.4599	0.4599
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0765	0.0747	0.5
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	0.0447	0	0.5
Schistosoma mansoni	acetylcholinesterase	0.0765	0.0747	0.078
Onchocerca volvulus		0.0765	0.0747	0.5
Trypanosoma brucei	C-8 sterol isomerase, putative	0.4708	1	0.5
Giardia lamblia	CAMP-specific 3,5-cyclic phosphodiesterase 4B	0.0447	0	0.5
Echinococcus multilocularis	carboxylesterase 5A	0.4526	0.9573	1
Loa Loa (eye worm)	hypothetical protein	0.0765	0.0747	0.0747
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0765	0.0747	0.078
Echinococcus granulosus	BC026374 protein S09 family	0.0765	0.0747	0.078
Onchocerca volvulus		0.0765	0.0747	0.5
Echinococcus granulosus	acetylcholinesterase	0.4526	0.9573	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0765	0.0747	0.078
Onchocerca volvulus		0.0765	0.0747	0.5
Loa Loa (eye worm)	hypothetical protein	0.4526	0.9573	0.9573
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0765	0.0747	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Effect (binding)		Inhibition of [3H]-cGMP binding to human Phosphodiesterase 5 at 30 uM; Inactive	ChEMBL.	15715490
Effect (binding)		Inhibition of [3H]-cAMP binding to human phosphodiesterase 3 at 30 uM; Inactive	ChEMBL.	15715490
Effect (binding)	0	Inhibition of [3H]-cGMP binding to human Phosphodiesterase 5 at 30 uM; Inactive	ChEMBL.	15715490
Effect (binding)	0	Inhibition of [3H]-cAMP binding to human phosphodiesterase 3 at 30 uM; Inactive	ChEMBL.	15715490
Ki (binding)	= 4.9 nM	Inhibition of [3H]-cAMP binding to recombinant human Phosphodiesterase 4D5 (PDE4D5) in baculovirus expression system	ChEMBL.	15715490
Ki (binding)	= 4.9 nM	Inhibition of [3H]-cAMP binding to recombinant human Phosphodiesterase 4D5 (PDE4D5) in baculovirus expression system	ChEMBL.	15715490
Ki (binding)	= 7.6 nM	Inhibition of [3H]-cAMP binding to recombinant human Phosphodiesterase 4BL (PDE4BL) in baculovirus expression system	ChEMBL.	15715490
Ki (binding)	= 7.6 nM	Inhibition of [3H]-cAMP binding to recombinant human Phosphodiesterase 4BL (PDE4BL) in baculovirus expression system	ChEMBL.	15715490
Ki (binding)	= 8 nM	Inhibition of [3H]-cAMP binding to recombinant human Phosphodiesterase 4D3 (PDE4D3) in baculovirus expression system	ChEMBL.	15715490
Ki (binding)	= 8 nM	Inhibition of [3H]-cAMP binding to recombinant human Phosphodiesterase 4D3 (PDE4D3) in baculovirus expression system	ChEMBL.	15715490
Ki (binding)	= 25 nM	Inhibition of [3H]-cAMP binding to human lung Phosphodiesterase 4	ChEMBL.	15715490
Ki (binding)	= 25 nM	Inhibition of [3H]-cAMP binding to human lung Phosphodiesterase 4	ChEMBL.	15715490
Ki (binding)	= 155 nM	Inhibition of [3H]-cAMP binding to recombinant human Phosphodiesterase 4AL (PDE4AL) in baculovirus expression system	ChEMBL.	15715490
Ki (binding)	= 155 nM	Inhibition of [3H]-cAMP binding to recombinant human Phosphodiesterase 4AL (PDE4AL) in baculovirus expression system	ChEMBL.	15715490
Ki (binding)	= 312 nM	Inhibition of [3H]-cAMP binding to recombinant human Phosphodiesterase 4DE (PDE4DE) in baculovirus expression system	ChEMBL.	15715490
Ki (binding)	= 312 nM	Inhibition of [3H]-cAMP binding to recombinant human Phosphodiesterase 4DE (PDE4DE) in baculovirus expression system	ChEMBL.	15715490

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: CHEMBL178801

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 315078