TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 339.2 | Formula: C13H8Cl2N4OS
H donors: 2 H acceptors: 3 LogP: 3.55 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: NC(=O)c1sc2c(c1N)c(ncn2)c1ccc(c(c1)Cl)Cl
InChi: 1S/C13H8Cl2N4OS/c14-6-2-1-5(3-7(6)15)10-8-9(16)11(12(17)20)21-13(8)19-4-18-10/h1-4H,16H2,(H2,17,20)
InChiKey: VLONXLNAOJWNNV-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 4B, cAMP-specific		References
Homo sapiens	phosphodiesterase 4C, 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
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
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
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
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
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
Schistosoma japonicum	cAMP-specific 3',5'-cyclic phosphodiesterase 4C, 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
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
Loa Loa (eye worm)	cyclic AMP specific phosphodiesterase PDE4D5A	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
Cryptosporidium hominis	hypothetical 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
Loa Loa (eye worm)	hypothetical protein	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
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC	0.0179	0.4479	0.6337
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase R153.1, putative	0.0294	0.8561	0.9084
Loa Loa (eye worm)	hypothetical protein	0.0094	0.15	0.0655
Onchocerca volvulus		0.0293	0.8505	0.9285
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB	0.0135	0.295	0.4155
Toxoplasma gondii	beta-ketoacyl synthase, N-terminal domain-containing protein	0.0109	0.2025	0.0964
Toxoplasma gondii	type I fatty acid synthase, putative	0.0179	0.4479	0.3744
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0168	0.411	0.5834
Onchocerca volvulus	Fatty acid synthase homolog	0.0303	0.8873	1
Brugia malayi	Beta-ketoacyl synthase, N-terminal domain containing protein	0.0168	0.411	0.4361
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsB	0.0135	0.295	0.4188
Mycobacterium tuberculosis	Probable membrane bound polyketide synthase Pks6	0.0251	0.7045	1
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0168	0.411	0.5834
Mycobacterium tuberculosis	Probable fatty acid synthase Fas (fatty acid synthetase)	0.0053	0.004	0.0056
Mycobacterium tuberculosis	Probable thioesterase TesA	0.014	0.3121	0.443
Loa Loa (eye worm)	hypothetical protein	0.0335	1	1
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0157	0.372	0.3096
Mycobacterium leprae	Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas	0.0179	0.4479	0.6337
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD	0.0168	0.411	0.581
Toxoplasma gondii	type I fatty acid synthase, putative	0.012	0.24	0.1388
Mycobacterium tuberculosis	Polyketide synthetase MbtC (polyketide synthase)	0.0058	0.0215	0.0306
Mycobacterium tuberculosis	Probable polyketide synthase Pks8	0.0137	0.3029	0.4299
Mycobacterium leprae	PROBABLE THIOESTERASE TESA	0.014	0.3121	0.4398
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0135	0.295	0.4188
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.0335	1	1
Mycobacterium ulcerans	polyketide synthase	0.0179	0.4479	0.6357
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0168	0.411	0.5834
Mycobacterium tuberculosis	Probable polyketide synthase Pks7	0.0179	0.4479	0.6357
Mycobacterium ulcerans	polyketide synthase Pks13	0.0251	0.7045	1
Mycobacterium ulcerans	thioesterase TesA	0.014	0.3121	0.443
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0168	0.411	0.5834
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0168	0.411	0.5834
Mycobacterium ulcerans	fatty acid synthase Fas	0.0053	0.004	0.0056
Mycobacterium ulcerans	multifunctional mycocerosic acid synthase membrane-associated Mas	0.0179	0.4479	0.6357
Mycobacterium tuberculosis	Probable multifunctional mycocerosic acid synthase membrane-associated Mas	0.0179	0.4479	0.6357
Mycobacterium tuberculosis	Probable polyketide synthase Pks9	0.0096	0.1549	0.2199
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0168	0.411	0.5834
Brugia malayi	AMP-binding enzyme family protein	0.0157	0.372	0.3948
Mycobacterium tuberculosis	Probable polyketide synthase Pks15	0.0068	0.0575	0.0817
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.0335	1	1
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE	0.0111	0.21	0.2941
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	0.0335	1	1
Mycobacterium tuberculosis	Polyketide synthase Pks12	0.0179	0.4479	0.6357
Mycobacterium tuberculosis	Probable polyketide synthase Pks1	0.0121	0.2438	0.3461
Brugia malayi	oxidoreductase, zinc-binding dehydrogenase family protein	0.0319	0.9424	1
Schistosoma mansoni	camp-specific 35-cyclic phosphodiesterase	0.0335	1	0.5
Mycobacterium ulcerans	thioesterase	0.014	0.3121	0.443
Mycobacterium leprae	Polyketide synthase Pks13	0.0251	0.7045	1
Loa Loa (eye worm)	fatty acid synthase	0.0166	0.4031	0.3437
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA	0.0168	0.411	0.581
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0157	0.372	0.528
Mycobacterium tuberculosis	Polyketide synthase Pks2	0.0163	0.3928	0.5576
Mycobacterium tuberculosis	Probable polyketide synthase Pks5	0.0163	0.3928	0.5576
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0179	0.4479	0.6357
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0168	0.411	0.5834
Loa Loa (eye worm)	hypothetical protein	0.0282	0.8145	0.796
Mycobacterium ulcerans	polyketide synthase Pks9	0.0111	0.21	0.2981
Mycobacterium leprae	Probable polyketide synthase Pks1	0.0179	0.4479	0.6337
Loa Loa (eye worm)	cyclic AMP specific phosphodiesterase PDE4D5A	0.0294	0.8561	0.8418
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.0335	1	1
Mycobacterium tuberculosis	Polyketide synthase Pks13	0.0251	0.7045	1
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsE	0.0111	0.21	0.2981
Mycobacterium ulcerans	polyketide synthase	0.0168	0.411	0.5834
Giardia lamblia	CAMP-specific 3,5-cyclic phosphodiesterase 4B	0.0335	1	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 11.8 uM	Inhibition of PDE4 purified from human U937 cells after 30 mins	ChEMBL.	22137342
IC50 (binding)	> 60 uM	Inhibition of B-Raf in human A375 cells assessed as inhibition of phosphorylation of MEK1/2 by meso scale assay	ChEMBL.	22137342

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: CHEMBL1934498

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 1600679