TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 435.52 | Formula: C18H21N5O4S2
H donors: 3 H acceptors: 5 LogP: 1.85 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: OC[C@@H]1O[C@@H](C[C@@H]1OCSc1ccccc1SC)n1cnc2c1nc(N)nc2O
InChi: 1S/C18H21N5O4S2/c1-28-12-4-2-3-5-13(12)29-9-26-10-6-14(27-11(10)7-24)23-8-20-15-16(23)21-18(19)22-17(15)25/h2-5,8,10-11,14,24H,6-7,9H2,1H3,(H3,19,21,22,25)/t10?,11-,14-/m1/s1
InChiKey: STGCQLQVIICJLB-MDLDFJCZSA-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
Treponema pallidum	catabolite gene activator (Crp)	0.0034	0.0157	1
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0021	0.0007	0.0007
Schistosoma mansoni	lipoxygenase	0.006	0.0474	0.0474
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0051	0.0361	0.0634
Chlamydia trachomatis	cAMP-dependent protein kinase regulatory subunit	0.0034	0.0157	0.5
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0034	0.0157	0.0157
Schistosoma mansoni	camp-dependent protein kinase regulatory chain	0.0034	0.0157	0.0157
Schistosoma mansoni	hypothetical protein	0.0495	0.5756	0.5756
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0051	0.0361	0.0634
Loa Loa (eye worm)	runx1	0.0062	0.0494	0.0867
Schistosoma mansoni	rab6-interacting	0.0021	0.0007	0.0007
Echinococcus multilocularis	cAMP dependent protein kinase regulatory	0.0034	0.0157	0.0157
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0021	0	0.5
Echinococcus granulosus	RUN	0.0021	0.0007	0.0007
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0051	0.0361	0.0634
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0034	0.0157	0.0394
Brugia malayi	Doublecortin family protein	0.0021	0.0007	0.0012
Leishmania major	hypothetical protein, conserved	0.0034	0.0157	1
Trypanosoma cruzi	protein kinase A regulatory subunit	0.0034	0.0157	1
Echinococcus multilocularis	hypothetical protein	0.0495	0.5756	0.5756
Echinococcus multilocularis	potassium:sodium hyperpolarization activated	0.0845	1	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0034	0.0157	1
Echinococcus granulosus	hyperpolarization activated cyclic	0.0845	1	1
Schistosoma mansoni	lipoxygenase	0.0021	0.0007	0.0007
Schistosoma mansoni	similar to Protein C20orf152 homolog	0.0034	0.0157	0.0157
Leishmania major	protein kinase A regulatory subunit, putative	0.0034	0.0157	1
Leishmania major	hypothetical protein, unknown function	0.0034	0.0157	1
Mycobacterium tuberculosis	Probable transcriptional regulatory protein Cmr	0.0034	0.0157	1
Echinococcus granulosus	Ion_trans_N domain containing protein	0.0495	0.5756	0.5756
Trypanosoma brucei	Flagellar Member 6	0.0034	0.0157	1
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0333	0.3787	0.3787
Echinococcus granulosus	lipoxygenase domain containing protein	0.0021	0.0007	0.0007
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0845	1	1
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0051	0.0361	0.0361
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0051	0.0361	0.0361
Onchocerca volvulus		0.0034	0.0157	0.0264
Brugia malayi	Egg laying defective protein 4	0.0034	0.0157	0.0276
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0034	0.0157	1
Echinococcus multilocularis	expressed conserved protein	0.0034	0.0157	0.0157
Echinococcus multilocularis	Polycystic kidney disease protein	0.0021	0.0007	0.0007
Schistosoma mansoni	rab6-interacting	0.0021	0.0007	0.0007
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0051	0.0361	0.0361
Giardia lamblia	CAMP-dependent protein kinase regulatory chain	0.0034	0.0157	1
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0845	1	1
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0051	0.0361	0.0634
Schistosoma mansoni	voltage-gated potassium channel	0.0051	0.0361	0.0361
Mycobacterium ulcerans	hypothetical protein	0.0034	0.0157	1
Echinococcus multilocularis	cyclic nucleotide gated cation channel alpha 3	0.0051	0.0361	0.0361
Leishmania major	protein kinase, putative	0.0034	0.0157	1
Leishmania major	regulatory subunit of protein kinase a-like protein	0.0034	0.0157	1
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0361	0.0634
Brugia malayi	hypothetical protein	0.0021	0.0007	0.0012
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0157	0.0276
Brugia malayi	Cyclic-nucleotide gated cation channel	0.0051	0.0361	0.0634
Leishmania major	protein kinase, putative	0.0034	0.0157	1
Trichomonas vaginalis	cAMP-dependent protein kinase regulatory subunit, putative	0.0034	0.0157	0.0394
Echinococcus granulosus	cGMP dependent protein kinase 1	0.0034	0.0157	0.0157
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0034	0.0157	0.0394
Trypanosoma cruzi	cAMP binding protein, putative	0.0034	0.0157	1
Echinococcus multilocularis	RUN	0.0021	0.0007	0.0007
Schistosoma mansoni	serine/threonine protein kinase	0.0034	0.0157	0.0157
Trypanosoma brucei	cAMP binding protein, putative	0.0034	0.0157	1
Trypanosoma cruzi	regulatory subunit of protein kinase a-like protein, putative	0.0034	0.0157	1
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0051	0.0361	0.0361
Brugia malayi	Hypothetical UPF0028 protein ZK370.4 in chromosome III, putative	0.0034	0.0157	0.0276
Toxoplasma gondii	cyclic nucleotide-binding domain-containing protein	0.0034	0.0157	1
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0845	1	1
Mycobacterium tuberculosis	Conserved protein	0.0034	0.0157	1
Loa Loa (eye worm)	doublecortin family protein	0.0021	0.0007	0.0012
Plasmodium falciparum	cGMP-dependent protein kinase	0.0034	0.0157	1
Trypanosoma cruzi	Flagellar Member 6	0.0034	0.0157	1
Echinococcus multilocularis	cyclic nucleotide gated cation channel	0.0034	0.0157	0.0157
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0034	0.0157	0.0264
Mycobacterium leprae	Conserved hypothetical protein	0.0034	0.0157	0.5
Echinococcus granulosus	cAMP dependent protein kinase type I beta	0.0034	0.0157	0.0157
Echinococcus granulosus	cGMP dependent protein kinase 1	0.0034	0.0157	0.0157
Echinococcus multilocularis	cGMP dependent protein kinase 1	0.0034	0.0157	0.0157
Schistosoma mansoni	voltage-gated potassium channel	0.0051	0.0361	0.0361
Echinococcus multilocularis	cyclic nucleotide gated cation channel	0.0051	0.0361	0.0361
Echinococcus multilocularis	voltage gated potassium channel	0.0051	0.0361	0.0361
Echinococcus granulosus	Polycystic kidney disease protein	0.0021	0.0007	0.0007
Schistosoma mansoni	camp-dependent rap1 guanine-nucleotide exchange factor	0.0034	0.0157	0.0157
Echinococcus multilocularis	Protein lozenge	0.0062	0.0494	0.0494
Echinococcus multilocularis	cAMP dependent protein kinase type I beta	0.0034	0.0157	0.0157
Schistosoma mansoni	hypothetical protein	0.0034	0.0157	0.0157
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0845	1	1
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0051	0.0361	0.0361
Echinococcus granulosus	patatin phospholipase domain containing protein	0.0034	0.0157	0.0157
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0034	0.0157	0.0157
Schistosoma mansoni	voltage-gated potassium channel	0.0051	0.0361	0.0361
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.006	0.0474	0.0474
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.006	0.0474	0.0474
Treponema pallidum	cyclic nucleotide binding protein	0.0034	0.0157	1
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0051	0.0361	0.0906
Brugia malayi	Cyclic-nucleotide gated cation channel, C. elegans tax-4 ortholog	0.0034	0.0157	0.0276
Trypanosoma brucei	protein kinase A regulatory subunit	0.0034	0.0157	1
Mycobacterium ulcerans	transmembrane transport protein	0.0034	0.0157	1
Trichomonas vaginalis	cAMP-dependent protein kinase type I-beta regulatory subunit, putative	0.0034	0.0157	0.0394
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0021	0	0.5
Mycobacterium tuberculosis	Probable conserved transmembrane transport protein	0.0034	0.0157	1
Schistosoma mansoni	lozenge	0.0062	0.0494	0.0494
Leishmania major	cyclic nucleotide-binding protein-like protein	0.0034	0.0157	1
Brugia malayi	cAMP-dependent protein kinase regulatory chain, putative	0.0034	0.0157	0.0276
Echinococcus granulosus	potassium:sodium hyperpolarization activated	0.0845	1	1
Echinococcus granulosus	lipoxygenase domain containing protein	0.0021	0.0007	0.0007
Echinococcus granulosus	cAMP dependent protein kinase type II regulatory	0.0034	0.0157	0.0157
Schistosoma mansoni	serine/threonine protein kinase	0.0034	0.0157	0.0157
Schistosoma mansoni	camp-dependent protein kinase type I-beta regulatory subunit	0.0034	0.0157	0.0157
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0051	0.0361	0.0361
Loa Loa (eye worm)	AGC/PKG protein kinase	0.0034	0.0157	0.0276
Plasmodium falciparum	cAMP-dependent protein kinase regulatory subunit	0.0034	0.0157	1
Toxoplasma gondii	cyclic nucleotide-binding domain-containing protein	0.0034	0.0157	1
Echinococcus multilocularis	cGMP dependent protein kinase 1	0.0034	0.0157	0.0157
Treponema pallidum	cyclic nucleotide binding protein	0.0034	0.0157	1
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0051	0.0361	0.0361
Plasmodium vivax	CAMP-dependent protein kinase regulatory subunit, putative	0.0034	0.0157	1
Echinococcus multilocularis	cyclic nucleotide gated cation channel	0.0034	0.0157	0.0157
Schistosoma mansoni	loxhd1	0.0021	0.0007	0.0007
Echinococcus multilocularis	patatin phospholipase domain containing protein	0.0034	0.0157	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0361	0.0634
Trypanosoma cruzi	cAMP response protein 1	0.0034	0.0157	1
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.035	0.3992	1
Schistosoma mansoni	camp-dependent protein kinase type II-alpha regulatory subunit	0.0034	0.0157	0.0157
Toxoplasma gondii	protein kinase G AGC kinase family member PKG	0.0034	0.0157	1
Plasmodium vivax	multidomain scavenger receptor, putative	0.0021	0.0007	0.0422
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0051	0.0361	0.0634
Mycobacterium ulcerans	hypothetical protein	0.0034	0.0157	1
Brugia malayi	hypothetical protein	0.0021	0.0007	0.0012
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0021	0.0007	0.0007
Schistosoma mansoni	voltage-gated potassium channel	0.0051	0.0361	0.0361
Echinococcus granulosus	cGMP dependent protein kinase	0.0034	0.0157	0.0157
Mycobacterium tuberculosis	Probable glutamine-transport ATP-binding protein ABC transporter GlnQ	0.0034	0.0157	1
Schistosoma mansoni	camp-dependent protein kinase type I-beta regulatory subunit	0.0034	0.0157	0.0157
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.0157	0.0394
Trypanosoma brucei	cAMP response protein 1, putative	0.0034	0.0157	1
Toxoplasma gondii	cyclic nucleotide-binding domain-containing protein	0.0034	0.0157	1
Toxoplasma gondii	cAMP-dependent protein kinase regulatory subunit	0.0034	0.0157	1
Mycobacterium tuberculosis	Probable conserved transmembrane protein	0.0034	0.0157	1
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0034	0.0157	0.0394
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0007	0.0012
Schistosoma mansoni	camp-dependent protein kinase type II regulatory subunit	0.0034	0.0157	0.0157
Onchocerca volvulus		0.0034	0.0157	0.0264
Schistosoma mansoni	voltage-gated potassium channel	0.0051	0.0361	0.0361
Leishmania major	hypothetical protein, conserved	0.0034	0.0157	1
Onchocerca volvulus		0.049	0.5702	1
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0157	0.0276
Echinococcus granulosus	cyclic nucleotide gated cation channel alpha 3	0.0051	0.0361	0.0361
Brugia malayi	N-terminal motif family protein	0.0034	0.0157	0.0276
Trypanosoma cruzi	regulatory subunit of protein kinase a-like protein, putative	0.0034	0.0157	1
Plasmodium falciparum	LCCL domain-containing protein	0.0021	0.0007	0.0422
Mycobacterium ulcerans	hypothetical protein	0.0034	0.0157	1
Echinococcus multilocularis	cAMP dependent protein kinase type II regulatory	0.0034	0.0157	0.0157
Brugia malayi	hypothetical protein	0.049	0.5702	1
Loa Loa (eye worm)	cAMP-dependent protein kinase regulatory subunit	0.0034	0.0157	0.0276
Treponema pallidum	catabolite gene activator	0.0034	0.0157	1
Trypanosoma cruzi	cAMP response protein 1, putative	0.0034	0.0157	1
Mycobacterium ulcerans	hypothetical protein	0.0034	0.0157	1
Loa Loa (eye worm)	hypothetical protein	0.049	0.5702	1
Toxoplasma gondii	cyclic nucleotide-binding domain-containing protein	0.0034	0.0157	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0007	0.0012
Schistosoma mansoni	hypothetical protein	0.0021	0.0007	0.0007
Mycobacterium ulcerans	transcriptional regulatory protein	0.0034	0.0157	1
Echinococcus granulosus	voltage gated potassium channel	0.0051	0.0361	0.0361
Leishmania major	hypothetical protein, conserved	0.0034	0.0157	1
Loa Loa (eye worm)	hypothetical protein	0.049	0.5702	1
Schistosoma mansoni	neuropathy target esterase/swiss cheese-related protein	0.0034	0.0157	0.0157
Trypanosoma brucei	cyclic nucleotide-binding domain containing protein, putative	0.0034	0.0157	1
Schistosoma mansoni	neuropathy target esterase/swiss cheese-related protein	0.0034	0.0157	0.0157
Trypanosoma cruzi	cyclic nucleotide-binding domain containing protein, putative	0.0034	0.0157	1
Schistosoma mansoni	serine/threonine protein kinase	0.0034	0.0157	0.0157
Trypanosoma cruzi	hypothetical protein, conserved	0.0034	0.0157	1
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0051	0.0361	0.0361
Trypanosoma brucei	cyclic nucleotide-binding domain containing protein, putative	0.0034	0.0157	1
Schistosoma mansoni	cyclic nucleotide-gated ion channel	0.0034	0.0157	0.0157
Mycobacterium ulcerans	regulatory protein	0.0034	0.0157	1
Echinococcus granulosus	cAMP dependent protein kinase regulatory	0.0034	0.0157	0.0157
Plasmodium vivax	rap guanine nucleotide exchange factor, putative	0.0034	0.0157	1
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0051	0.0361	0.0361
Schistosoma mansoni	polycystin 1-related	0.0021	0.0007	0.0007
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0034	0.0157	0.0394

Activities

Activity type	Activity value	Assay description	Source	Reference
CC50 (ADMET)	> 100 uM	Cytotoxicity of the compound was determined in MDBK (Madin-darby bovine kidney) cells	ChEMBL.	15456271
EC50 (functional)	> 100 uM	Anti BVDV activity of the compound was determined in MDBK (Madin-darby bovine kidney) cells	ChEMBL.	15456271

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: 413392

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 328932