TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 468.375 | Formula: C25H23Cl2N3O2
H donors: 1 H acceptors: 2 LogP: 5 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: [O-][n+]1cc(Cl)c(c(c1)Cl)NC(=O)c1ccc2c(c1)n(CCCCc1ccccc1)cc2C
InChi: 1S/C25H23Cl2N3O2/c1-17-14-29(12-6-5-9-18-7-3-2-4-8-18)23-13-19(10-11-20(17)23)25(31)28-24-21(26)15-30(32)16-22(24)27/h2-4,7-8,10-11,13-16H,5-6,9,12H2,1H3,(H,28,31)
InChiKey: RZAZJXDVOFZLKI-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		References
Homo sapiens	phosphodiesterase 4B, cAMP-specific		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
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 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
Neospora caninum	cAMP-specific phosphodiesterase, putative	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
Giardia lamblia	CAMP-specific 3,5-cyclic phosphodiesterase 4B	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	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
Loa Loa (eye worm)	hypothetical 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
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
Schistosoma japonicum	cAMP-specific 3',5'-cyclic phosphodiesterase 4D, 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, isoform F, 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
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

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 multilocularis	SWI:SNF matrix associated	0.1498	1	1
Schistosoma mansoni	hypothetical protein	0.1498	1	1
Trypanosoma cruzi	WLM domain containing protein, putative	0.0533	0.2913	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0533	0.2913	0.5
Echinococcus granulosus	Zinc finger RanBP2 type	0.0533	0.2913	0.2595
Echinococcus multilocularis	Nuclear pore complex protein Nup153	0.0533	0.2913	0.2595
Schistosoma mansoni	hypothetical protein	0.0533	0.2913	0.2913
Trypanosoma cruzi	hypothetical protein, conserved	0.0533	0.2913	0.5
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.0447	0.2278	0.1931
Loa Loa (eye worm)	brahma associated protein	0.1498	1	1
Brugia malayi	YY1-associated factor 2	0.0533	0.2913	0.1273
Trichomonas vaginalis	conserved hypothetical protein	0.1498	1	0.5
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0533	0.2913	0.5
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.0392	0.1879	0.1514
Trypanosoma brucei	hypothetical protein, conserved	0.0533	0.2913	0.5
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.0447	0.2278	0.1931
Schistosoma mansoni	brg-1 associated factor	0.1498	1	1
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0533	0.2913	0.1273
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.0392	0.1879	0.1514
Schistosoma mansoni	fusion	0.0533	0.2913	0.2913
Trypanosoma brucei	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0533	0.2913	0.5
Loa Loa (eye worm)	hypothetical protein	0.0533	0.2913	0.1273
Echinococcus granulosus	ring and YY1 binding protein	0.0533	0.2913	0.2595
Echinococcus multilocularis	ring and YY1 binding protein	0.0533	0.2913	0.2595
Giardia lamblia	CAMP-specific 3,5-cyclic phosphodiesterase 4B	0.0447	0.2278	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0533	0.2913	0.5
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0533	0.2913	0.1273
Trypanosoma brucei	mitochondrial RNA binding complex 1 subunit	0.0533	0.2913	0.5
Leishmania major	hypothetical protein, conserved	0.0533	0.2913	0.5
Schistosoma mansoni	TRABID protein (C64 family)	0.0533	0.2913	0.2913
Schistosoma mansoni	hypothetical protein	0.1498	1	1
Toxoplasma gondii	Zn-finger in Ran binding protein and others domain-containing protein	0.0533	0.2913	0.0822
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.0447	0.2278	0.1931
Brugia malayi	brahma associated protein 60 kDa	0.1498	1	1
Leishmania major	hypothetical protein, conserved	0.0533	0.2913	0.5
Loa Loa (eye worm)	hypothetical protein	0.0533	0.2913	0.1273
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.1498	1	1
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.1498	1	1
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0533	0.2913	0.5
Echinococcus multilocularis	SWI:SNF matrix associated	0.1498	1	1
Schistosoma mansoni	lipoxygenase	0.0195	0.043	0.043
Trypanosoma cruzi	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0533	0.2913	0.5
Brugia malayi	SWIB/MDM2 domain containing protein	0.1498	1	1
Leishmania major	hypothetical protein, conserved	0.0533	0.2913	0.5
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.0447	0.2278	0.1931
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.1498	1	1
Leishmania major	hypothetical protein, conserved	0.0533	0.2913	0.5
Chlamydia trachomatis	SWIB complex protein	0.1498	1	0.5
Leishmania major	hypothetical protein, conserved	0.0533	0.2913	0.5
Schistosoma mansoni	camp-specific 35-cyclic phosphodiesterase	0.0447	0.2278	0.2278
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.1498	1	1
Onchocerca volvulus		0.1498	1	1
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.1498	1	1
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0533	0.2913	0.5
Loa Loa (eye worm)	hypothetical protein	0.0533	0.2913	0.1273
Echinococcus multilocularis	Upstream activation factor subunit UAF30	0.1498	1	1
Schistosoma mansoni	hypothetical protein	0.1498	1	1
Echinococcus multilocularis	SWI:SNF matrix associated	0.1498	1	1
Schistosoma mansoni	zinc finger protein	0.0533	0.2913	0.2913
Schistosoma mansoni	RNA binding protein	0.0533	0.2913	0.2913
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0533	0.2913	0.1273
Loa Loa (eye worm)	hypothetical protein	0.0447	0.2278	0.0491
Echinococcus granulosus	Nuclear pore complex protein Nup153	0.0533	0.2913	0.2595
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0533	0.2913	0.5
Toxoplasma gondii	ran binding protein	0.0533	0.2913	0.0822
Echinococcus granulosus	SWI:SNF matrix associated	0.1498	1	1
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.1498	1	1
Plasmodium vivax	hypothetical protein, conserved	0.1498	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0533	0.2913	0.1273
Echinococcus granulosus	zinc finger protein Ran binding	0.0533	0.2913	0.2595
Trypanosoma cruzi	WLM domain containing protein, putative	0.0533	0.2913	0.5
Chlamydia trachomatis	DNA topoisomerase I	0.1498	1	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0533	0.2913	0.5
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0533	0.2913	0.1273
Echinococcus multilocularis	zinc finger protein Ran binding	0.0533	0.2913	0.2595
Plasmodium vivax	SWIB/MDM2 domain-containing protein, putative	0.1498	1	0.5
Echinococcus multilocularis	Zinc finger, RanBP2 type	0.0533	0.2913	0.2595
Loa Loa (eye worm)	hypothetical protein	0.0533	0.2913	0.1273

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 46 nM	Inhibition of phosphodiesterase type IV (PDE4) activity	ChEMBL.	9873675
IC50 (binding)	= 46 nM	Inhibition of phosphodiesterase type IV (PDE4) activity	ChEMBL.	9873675
Inhibition (functional)	= 53 %	In vivo inhibition of LPS induced tumor necrosis factor(TNF-alpha) in mice at 10 mg/kg	ChEMBL.	9873675
Inhibition (functional)	= 53 %	In vivo inhibition of LPS induced tumor necrosis factor(TNF-alpha) in mice at 10 mg/kg	ChEMBL.	9873675
Ki (binding)	= 135 nM	Affinity for rolipram binding site of phosphodiesterase type IV (PDE4)	ChEMBL.	9873675
Ki (binding)	= 135 nM	Affinity for rolipram binding site of phosphodiesterase type IV (PDE4)	ChEMBL.	9873675

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: CHEMBL262269

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 172195