TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 398.479 | Formula: C20H22N4O3S
H donors: 1 H acceptors: 3 LogP: 3.84 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O/N=C(\c1ccccc1)/CSc1nnc(n1CC)c1ccc(c(c1)OC)OC
InChi: 1S/C20H22N4O3S/c1-4-24-19(15-10-11-17(26-2)18(12-15)27-3)21-22-20(24)28-13-16(23-25)14-8-6-5-7-9-14/h5-12,25H,4,13H2,1-3H3/b23-16-
InChiKey: VFFYQHPIPCHNCL-KQWNVCNZSA-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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	expressed conserved protein	0.0194	0.0795	0.0795
Trichomonas vaginalis	cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative	0.0239	0.1032	1
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0239	0.1032	1
Brugia malayi	CHE-14 protein	0.0088	0.0249	0.0284
Trichomonas vaginalis	cGMP-inhibited 3,5-cyclic phosphodiesterase, putative	0.0239	0.1032	1
Giardia lamblia	CAMP-specific 3,5-cyclic phosphodiesterase 4B	0.1965	1	1
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.1965	1	1
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0651	0.3171	1
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0239	0.1032	1
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0239	0.1032	1
Echinococcus multilocularis	calcium:calmodulin dependent 3',5' cyclic	0.0239	0.1032	0.1032
Schistosoma mansoni	hypothetical protein	0.0085	0.0232	0.0232
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0651	0.3171	1
Echinococcus granulosus	microtubule associated protein 2	0.0688	0.3362	0.3362
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.0039	0.0045
Brugia malayi	3'5'-cyclic nucleotide phosphodiesterase family protein	0.0239	0.1032	0.1178
Trichomonas vaginalis	conserved hypothetical protein	0.0239	0.1032	1
Loa Loa (eye worm)	hypothetical protein	0.0206	0.086	0.0824
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0239	0.1032	1
Onchocerca volvulus		0.0247	0.1074	1
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0209	0.0877	0.0877
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0247	0.1074	0.2446
Trypanosoma cruzi	cAMP phosphodiesterase A, putative	0.0239	0.1032	0.2279
Trichomonas vaginalis	conserved hypothetical protein	0.0239	0.1032	1
Brugia malayi	hypothetical protein	0.0118	0.0401	0.0457
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.0648	0.3155	1
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.0648	0.3155	1
Schistosoma mansoni	hypothetical protein	0.0085	0.0232	0.0232
Loa Loa (eye worm)	cyclic AMP specific phosphodiesterase PDE4D5A	0.1726	0.8757	0.8752
Loa Loa (eye worm)	PDE1B protein	0.0239	0.1032	0.0997
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0239	0.1032	1
Echinococcus granulosus	tumor protein p63	0.0381	0.1769	0.1769
Trichomonas vaginalis	cGMP-inhibited 3,5-cyclic phosphodiesterase, putative	0.0239	0.1032	1
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0239	0.1032	1
Echinococcus multilocularis	microtubule associated protein 2	0.0688	0.3362	0.3362
Loa Loa (eye worm)	hypothetical protein	0.0108	0.0352	0.0314
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0239	0.1032	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0239	0.1032	0.2279
Brugia malayi	dihydrofolate reductase family protein	0.0648	0.3155	0.3603
Schistosoma mansoni	cgmp-dependent 35-cyclic phosphodiesterase	0.0239	0.1032	0.1032
Loa Loa (eye worm)	hypothetical protein	0.1965	1	1
Loa Loa (eye worm)	thymidylate synthase	0.0247	0.1074	0.1039
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.1726	0.8757	0.8757
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0239	0.1032	1
Trichomonas vaginalis	cAMP-specific 3,5-cyclic phosphodiesterase, putative	0.0239	0.1032	1
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0239	0.1032	1
Echinococcus granulosus	thymidylate synthase	0.0247	0.1074	0.1074
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0239	0.1032	1
Echinococcus multilocularis	dual 3',5' cyclic AMP and GMP phosphodiesterase	0.0239	0.1032	0.1032
Trypanosoma cruzi	hypothetical protein, conserved	0.0239	0.1032	0.2279
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0239	0.1032	1
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0247	0.1074	0.1074
Echinococcus multilocularis	Niemann Pick C1 protein	0.0206	0.086	0.086
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0239	0.1032	1
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.1726	0.8757	0.8757
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0239	0.1032	1
Schistosoma mansoni	dihydrofolate reductase	0.0648	0.3155	0.3155
Trichomonas vaginalis	conserved hypothetical protein	0.0118	0.0401	0.1938
Loa Loa (eye worm)	transcription factor SMAD2	0.0135	0.0489	0.0451
Schistosoma mansoni	high-affinity cgmp-specific 35-cyclic phosphodiesterase	0.0239	0.1032	0.1032
Trichomonas vaginalis	cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative	0.0239	0.1032	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.0057	0.0057
Trichomonas vaginalis	conserved hypothetical protein	0.0239	0.1032	1
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.0239	0.1032	0.2279
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0088	0.0249	0.021
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0239	0.1032	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0206	0.086	0.086
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase R153.1, putative	0.0239	0.1032	0.1178
Brugia malayi	3'5'-cyclic nucleotide phosphodiesterase family protein	0.0239	0.1032	0.1178
Trypanosoma cruzi	cyclic nucleotide phosphodiesterase	0.0239	0.1032	0.2279
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.0057	0.0057
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.0239	0.1032	0.2279
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0239	0.1032	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.0057	0.0057
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0239	0.1032	1
Brugia malayi	MH2 domain containing protein	0.0135	0.0489	0.0558
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0239	0.1032	1
Schistosoma mansoni	calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase	0.0239	0.1032	0.1032
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.0239	0.1032	1
Echinococcus multilocularis	muscleblind protein	0.0462	0.2188	0.2188
Echinococcus granulosus	high affinity cAMP specific 3'5' cyclic	0.0239	0.1032	0.1032
Echinococcus granulosus	Niemann Pick C1 protein	0.0295	0.132	0.132
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0239	0.1032	1
Echinococcus multilocularis	high affinity cgmp specific 3' 5' cyclic	0.0239	0.1032	0.1032
Echinococcus granulosus	cAMP and cAMP inhibited cGMP 3'5' cyclic	0.0239	0.1032	0.1032
Schistosoma mansoni	camp-specific 35-cyclic phosphodiesterase	0.1965	1	1
Loa Loa (eye worm)	hypothetical protein	0.0239	0.1032	0.0997
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0239	0.1032	1
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0239	0.1032	1
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.0239	0.1032	1
Schistosoma mansoni	microtubule-associated protein tau	0.0688	0.3362	0.3362
Loa Loa (eye worm)	MH2 domain-containing protein	0.0135	0.0489	0.0451
Loa Loa (eye worm)	calcium/calmodulin-stimulated cyclic nucleotide phosphodiesterase	0.0239	0.1032	0.0997
Echinococcus granulosus	sterol regulatory element binding protein	0.0088	0.0249	0.0249
Schistosoma mansoni	camp-specific 35-cyclic phosphodiesterase	0.0239	0.1032	0.1032
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase R153.1, putative	0.1726	0.8757	1
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.0648	0.3155	1
Loa Loa (eye worm)	dihydrofolate reductase	0.0648	0.3155	0.3128
Schistosoma mansoni	patched 1	0.0088	0.0249	0.0249
Echinococcus multilocularis	dihydrofolate reductase	0.0648	0.3155	0.3155
Echinococcus granulosus	muscleblind protein	0.0462	0.2188	0.2188
Echinococcus multilocularis	expressed conserved protein	0.0194	0.0795	0.0795
Echinococcus granulosus	Protein patched homolog 1	0.0088	0.0249	0.0249
Schistosoma mansoni	hypothetical protein	0.0085	0.0232	0.0232
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.0239	0.1032	0.2279
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.0239	0.1032	1
Echinococcus multilocularis	high affinity cAMP specific 3',5' cyclic	0.0239	0.1032	0.1032
Echinococcus granulosus	dihydrofolate reductase	0.0648	0.3155	0.3155
Trichomonas vaginalis	cone cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0239	0.1032	1
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0206	0.086	1
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.0239	0.1032	0.2279
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0239	0.1032	1
Trichomonas vaginalis	calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase, putative	0.0239	0.1032	1
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0239	0.1032	1
Trichomonas vaginalis	cAMP/cGMP cyclic nucleotide phosphodiesterase, putative	0.0239	0.1032	1
Echinococcus multilocularis	cAMP and cAMP inhibited cGMP 3',5' cyclic	0.0239	0.1032	0.1032
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0239	0.1032	1
Echinococcus multilocularis	calcium:calmodulin dependent 3',5' cyclic	0.0239	0.1032	0.1032
Loa Loa (eye worm)	hypothetical protein	0.0462	0.2188	0.2157
Echinococcus multilocularis	protein patched	0.0088	0.0249	0.0249
Echinococcus granulosus	dual 3'5' cyclic AMP and GMP phosphodiesterase	0.0239	0.1032	0.1032
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.1698	0.8612	0.8612
Echinococcus multilocularis	thymidylate synthase	0.0247	0.1074	0.1074
Brugia malayi	Muscleblind-like protein	0.0462	0.2188	0.2498
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0651	0.3171	1
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	0.1965	1	1
Schistosoma mansoni	high-affinity cgmp-specific 35-cyclic phosphodiesterase	0.0239	0.1032	0.1032
Schistosoma mansoni	cellular tumor antigen P53	0.0056	0.0079	0.0079
Echinococcus multilocularis	protein dispatched 1	0.0101	0.0314	0.0314
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0239	0.1032	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0052	0.0057	0.0065
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.0057	0.0057
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0239	0.1032	1
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.1965	1	1
Trichomonas vaginalis	cAMP-specific 3,5-cyclic phosphodiesterase, putative	0.0239	0.1032	1
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0239	0.1032	1
Schistosoma mansoni	high-affinity cgmp-specific 35-cyclic phosphodiesterase	0.0239	0.1032	0.1032
Trichomonas vaginalis	cone cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0239	0.1032	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.0057	0.0057
Loa Loa (eye worm)	hypothetical protein	0.0088	0.0249	0.021
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.0057	0.0057
Schistosoma mansoni	hypothetical protein	0.0085	0.0232	0.0232
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0651	0.3171	1
Echinococcus multilocularis	Niemann Pick C1 protein	0.0295	0.132	0.132
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.0057	0.0057
Loa Loa (eye worm)	hypothetical protein	0.0462	0.2188	0.2157
Trypanosoma cruzi	cAMP-specific phosphodiesterase, putative	0.0239	0.1032	0.2279
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0052	0.0057	0.0018
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative	0.0239	0.1032	0.1178
Chlamydia trachomatis	dihydrofolate reductase	0.0648	0.3155	0.5
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0239	0.1032	1
Loa Loa (eye worm)	hypothetical protein	0.0239	0.1032	0.0997
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0239	0.1032	1
Loa Loa (eye worm)	hypothetical protein	0.0239	0.1032	0.0997
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0239	0.1032	1
Echinococcus granulosus	calcium:calmodulin dependent 3'5' cyclic	0.0239	0.1032	0.1032
Schistosoma mansoni	camp-specific 35-cyclic phosphodiesterase	0.0239	0.1032	0.1032
Echinococcus granulosus	high affinity cgmp specific 3' 5' cyclic	0.0239	0.1032	0.1032
Brugia malayi	Niemann-Pick C1 protein precursor	0.0206	0.086	0.0982
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0079	0.004
Trypanosoma cruzi	hypothetical protein, conserved	0.0239	0.1032	0.2279
Brugia malayi	3'5'-cyclic nucleotide phosphodiesterase family protein	0.0239	0.1032	0.1178
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0651	0.3171	1
Schistosoma mansoni	camp-specific 35-cyclic phosphodiesterase	0.0239	0.1032	0.1032
Trypanosoma cruzi	cAMP phosphodiesterase A, putative	0.0239	0.1032	0.2279
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.0039	0.0045
Echinococcus multilocularis	tumor protein p63	0.0381	0.1769	0.1769
Echinococcus multilocularis	sterol regulatory element binding protein	0.0088	0.0249	0.0249
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0239	0.1032	1
Brugia malayi	Dihydrofolate reductase	0.0648	0.3155	0.3603
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0651	0.3171	0.2385
Echinococcus multilocularis	muscleblind protein 1	0.0462	0.2188	0.2188
Trypanosoma cruzi	hypothetical protein, conserved	0.0239	0.1032	0.2279
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.1965	1	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0239	0.1032	0.2279
Schistosoma mansoni	camp-specific cyclic nucleotide phosphodiesterase	0.0239	0.1032	0.1032
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative	0.0239	0.1032	0.1178
Brugia malayi	thymidylate synthase	0.0247	0.1074	0.1227
Schistosoma mansoni	camp/cgmp cyclic nucleotide phosphodiesterase	0.0239	0.1032	0.1032
Echinococcus granulosus	calcium:calmodulin dependent 3'5' cyclic	0.0239	0.1032	0.1032
Trypanosoma cruzi	hypothetical protein, conserved	0.0239	0.1032	0.2279

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 102.5 %	Cytotoxicity against human CAKI-1 cells assessed as cell growth at 10'-5 M after 48 hrs by SRB assay	ChEMBL.	23665142

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: CHEMBL2392847

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1778540