TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 421.466 | Formula: C23H19NO5S
H donors: 0 H acceptors: 3 LogP: 3.76 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(ccc1OC)S(=O)(=O)n1c(=O)cc(c2c1cccc2)c1ccccc1
InChi: 1S/C23H19NO5S/c1-28-21-13-12-17(14-22(21)29-2)30(26,27)24-20-11-7-6-10-18(20)19(15-23(24)25)16-8-4-3-5-9-16/h3-15H,1-2H3
InChiKey: GCMKMKMICPPCHJ-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	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
Cryptosporidium parvum	membrane associated HD superfamily cyclic nucleotide phosphodiesterase domain containing protein	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 mansoni	camp-specific 35-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
Echinococcus granulosus	cAMP specific 3'5' 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
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
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
Giardia lamblia	CAMP-specific 3,5-cyclic phosphodiesterase 4B	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
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
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase R153.1, 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

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
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0348	0.2694	0.2459
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.0112	0.0147	0.0147
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.1025	1	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.027	0.1856	0.1593
Loa Loa (eye worm)	phosphatidylinositol 3	0.1025	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0609	0.5511	0.5366
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0348	0.2694	0.2459
Entamoeba histolytica	hypothetical protein	0.0199	0.1087	0.0726
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0198	0.1079	0.1079
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.027	0.1856	0.1856
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0667	0.6144	0.6019
Trichomonas vaginalis	conserved hypothetical protein	0.0149	0.055	0.0245
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0348	0.2694	0.2459
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.027	0.1856	0.1593
Entamoeba histolytica	hypothetical protein	0.0228	0.1405	0.1058
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1025	1	1
Loa Loa (eye worm)	hypothetical protein	0.0112	0.0147	0.0147
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0764	0.7183	0.7092
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0556	0.4943	0.478
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0199	0.1087	0.0954
Loa Loa (eye worm)	hypothetical protein	0.0208	0.1182	0.1182
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0348	0.2694	0.2459
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0556	0.4943	0.478
Entamoeba histolytica	protein kinase rad3, putative	0.0199	0.1087	0.0726
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0816	0.7751	0.7678
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0348	0.2694	0.2459
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.1025	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0876	0.8393	0.8341
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0816	0.7751	0.7678
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0488	0.4206	0.3972
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0134	0.0389	0.0079
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0149	0.055	0.055
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0609	0.5511	0.5366
Loa Loa (eye worm)	hypothetical protein	0.0149	0.055	0.055
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0199	0.1087	0.1087
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0555	0.4934	0.4771
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0199	0.1087	0.1087
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0199	0.1087	0.0799
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0615	0.5576	0.5433
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0156	0.0629	0.025
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0817	0.776	0.6934
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0206	0.1165	0.0881
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0816	0.7751	0.7678
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0199	0.1087	0.1087
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.0112	0.0147	0.0147
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.018	0.0884	0.0884
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0198	0.1079	0.1079
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0556	0.4943	0.478
Loa Loa (eye worm)	hypothetical protein	0.0199	0.1087	0.1087
Brugia malayi	FAT domain containing protein	0.0149	0.055	0.055
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0764	0.7183	0.7092
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.1025	1	1
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0228	0.1405	0.1058
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0816	0.7751	0.7678
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1025	1	1
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0348	0.2694	0.2694
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0206	0.1165	0.0881
Loa Loa (eye worm)	phosphatidylinositol 3	0.0348	0.2694	0.2694
Loa Loa (eye worm)	phosphatidylinositol 3	0.0408	0.3347	0.3347
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0134	0.0389	0.0079
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0429	0.3573	0.3313
Toxoplasma gondii	FATC domain-containing protein	0.0199	0.1087	0.1336
Loa Loa (eye worm)	hypothetical protein	0.0127	0.0312	0.0312
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0134	0.0389	0.0079
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.027	0.1856	0.1593
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.1025	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0348	0.2694	0.2459
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0615	0.5576	0.5433
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0348	0.2694	0.2694
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.045	0.3797	0.3797
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.0112	0.0147	0.0147
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.1025	1	1
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.0112	0.0147	0.0147
Loa Loa (eye worm)	hypothetical protein	0.0221	0.1324	0.1324
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0199	0.1087	0.0799
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0198	0.1079	0.1079
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.027	0.1856	0.1526
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0149	0.055	0.055
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0348	0.2694	0.2694
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.1025	1	1
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0817	0.776	0.7669
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0555	0.4934	0.4771
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0615	0.5576	0.5433
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0764	0.7183	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0764	0.7183	0.7092
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0764	0.7183	0.7092
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0199	0.1087	0.0726
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.045	0.3797	0.3705
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.1025	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0764	0.7183	0.7092
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0199	0.1087	0.0726
Trypanosoma cruzi	target of rapamycin kinase 3	0.0817	0.776	0.7688
Echinococcus multilocularis	serine protein kinase ATM	0.0199	0.1087	0.1087
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0689	0.6381	0.6264
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0764	0.7183	0.7092
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0199	0.1087	0.0954
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0279	0.1957	0.1698
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.1025	1	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.027	0.1856	0.1593
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0164	0.0715	0.0577
Giardia lamblia	Phosphoinositide-3-kinase, class 3	0.0114	0.0167	0.0021
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0134	0.0389	0.0246
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.1025	1	1
Giardia lamblia	GTOR	0.1025	1	1
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0348	0.2694	0.2585
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0199	0.1087	0.0799
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0348	0.2694	0.2398
Trichomonas vaginalis	conserved hypothetical protein	0.0221	0.1324	0.1045
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1025	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0555	0.4934	0.4771
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0556	0.4943	0.478
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0816	0.7751	0.7678
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0199	0.1087	0.0799
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0221	0.1324	0.1673
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0134	0.0389	0.0389
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0198	0.1081	0.072
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0134	0.0389	0.0079
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0199	0.1087	0.1087
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0764	0.7183	0.7092
Loa Loa (eye worm)	hypothetical protein	0.0198	0.1079	0.1079
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0199	0.1087	0.0799
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0348	0.2694	0.2459
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.1025	1	1
Schistosoma mansoni	hypothetical protein	0.0149	0.055	0.0409
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.045	0.3797	0.3797
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.027	0.1856	0.1593
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0348	0.2694	0.2398
Echinococcus granulosus	serine protein kinase ATM	0.0199	0.1087	0.1087
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.1025	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.5 uM	Inhibition of phosphodiesterase 4	ChEMBL.	9873594
IC50 (binding)	= 0.5 uM	Inhibition of phosphodiesterase 4	ChEMBL.	9873594
Inhibition (binding)	= 14 %	Binding activity towards Rolipram binding site of phosphodiesterase 4 at concentration 10 microM	ChEMBL.	9873594
Inhibition (binding)	= 14 %	Binding activity towards Rolipram binding site of phosphodiesterase 4 at concentration 10 microM	ChEMBL.	9873594
Ratio (binding)	< 0.05	Ratio inhibition of phosphodiesterase 4 to Rolipram binding site activity was reported.	ChEMBL.	9873594

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 147135