TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 353.478 | Formula: C21H23NO2S
H donors: 0 H acceptors: 1 LogP: 4.31 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)CCN1C(=O)CSC21CCc1c2cccc1C
InChi: 1S/C21H23NO2S/c1-15-4-3-5-19-18(15)10-12-21(19)22(20(23)14-25-21)13-11-16-6-8-17(24-2)9-7-16/h3-9H,10-14H2,1-2H3
InChiKey: ZXTCAMVMJWPYAJ-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	potassium voltage-gated channel, shaker-related subfamily, member 5	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit	Get druggable targets OG5_127659	All targets in OG5_127659
Schistosoma japonicum	ko:K04876 potassium voltage-gated channel, Shaker-related subfamily A, member, putative	Get druggable targets OG5_127659	All targets in OG5_127659
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127659	All targets in OG5_127659
Schistosoma mansoni	voltage-gated potassium channel	Get druggable targets OG5_127659	All targets in OG5_127659
Echinococcus granulosus	potassium voltage gated channel subfamily A	Get druggable targets OG5_127659	All targets in OG5_127659
Schistosoma mansoni	voltage-gated potassium channel	Get druggable targets OG5_127659	All targets in OG5_127659
Echinococcus multilocularis	potassium voltage gated channel subfamily A	Get druggable targets OG5_127659	All targets in OG5_127659
Echinococcus granulosus	potassium voltage gated channel protein	Get druggable targets OG5_127659	All targets in OG5_127659
Schistosoma japonicum	Potassium voltage-gated channel subfamily A member 5, putative	Get druggable targets OG5_127659	All targets in OG5_127659
Schistosoma japonicum	Potassium voltage-gated channel protein Shaker, putative	Get druggable targets OG5_127659	All targets in OG5_127659
Echinococcus multilocularis	potassium voltage gated channel protein	Get druggable targets OG5_127659	All targets in OG5_127659

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus multilocularis	voltage gated potassium channel	potassium voltage-gated channel, shaker-related subfamily, member 5	613 aa	521 aa	34.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	serine:threonine protein kinase	0.1793	0.4837	1
Trypanosoma brucei	Fibronectin type III domain containing protein, putative	0.0026	0.0013	0.5
Schistosoma mansoni	family A2 unassigned peptidase (A02 family)	0.067	0.1769	0.1769
Schistosoma mansoni	cell adhesion molecule	0.0026	0.0013	0.0013
Echinococcus granulosus	fibronectin type III domain-containing protein	0.0026	0.0013	0.0026
Echinococcus multilocularis	anosmin 1	0.0026	0.0013	0.0026
Schistosoma mansoni	myosin-binding protein-related	0.0048	0.0072	0.0072
Trypanosoma cruzi	Fibronectin type III domain containing protein, putative	0.0026	0.0013	0.5
Echinococcus granulosus	contactin	0.0048	0.0072	0.0149
Onchocerca volvulus		0.0026	0.0013	0.1631
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0048	0.0072	0.3237
Schistosoma mansoni	protein tyrosine phosphatase	0.0026	0.0013	0.0013
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 32	0.0026	0.0013	0.0562
Echinococcus granulosus	Down syndrome cell adhesion molecule	0.0026	0.0013	0.0026
Brugia malayi	protein unc-22	0.005	0.0077	0.3445
Echinococcus multilocularis	fibronectin type III domain-containing protein	0.0026	0.0013	0.0026
Echinococcus granulosus	titin	0.005	0.0077	0.0159
Schistosoma mansoni	receptor protein tyrosine phosphatase	0.0026	0.0013	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0013	0.0562
Echinococcus multilocularis	Receptor type tyrosine protein phosphatase O	0.0026	0.0013	0.0026
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0048	0.0072	0.0072
Echinococcus granulosus	serine:threonine protein kinase	0.1793	0.4837	1
Echinococcus multilocularis	twitchin	0.0024	0.0005	0.001
Loa Loa (eye worm)	fibronectin type III domain-containing protein	0.0026	0.0013	0.0562
Trypanosoma cruzi	Fibronectin type III domain containing protein, putative	0.0026	0.0013	0.5
Echinococcus granulosus	myosin light chain kinase smooth muscle	0.1793	0.4837	1
Onchocerca volvulus		0.005	0.0077	1
Echinococcus multilocularis	Down syndrome cell adhesion molecule	0.0026	0.0013	0.0026
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0048	0.0072	0.3237
Onchocerca volvulus		0.0026	0.0013	0.1631
Onchocerca volvulus		0.0026	0.0013	0.1631
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0013	0.0562
Schistosoma mansoni	hypothetical protein	0.0026	0.0013	0.0013
Schistosoma mansoni	nephrin	0.0048	0.0072	0.0072
Echinococcus granulosus	G1Y162 protein	0.0026	0.0013	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0072	0.3237
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0072	0.3237
Onchocerca volvulus		0.0026	0.0013	0.1631
Brugia malayi	myotactin form A	0.0026	0.0013	0.0562
Onchocerca volvulus		0.0048	0.0072	0.9397
Echinococcus granulosus	Phosphotidylinositol phosphatase PTPRQ	0.0026	0.0013	0.0026
Echinococcus granulosus	usherin	0.0026	0.0013	0.0026
Brugia malayi	Fibronectin type III domain containing protein	0.0026	0.0013	0.0562
Trypanosoma cruzi	hypothetical protein, conserved	0.0026	0.0013	0.5
Loa Loa (eye worm)	fibronectin type III domain-containing protein	0.0026	0.0013	0.0562
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0026	0.0013	0.0562
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0013	0.0562
Schistosoma mansoni	titin	0.005	0.0077	0.0077
Brugia malayi	Fibronectin type III domain containing protein	0.0026	0.0013	0.0562
Schistosoma mansoni	cell adhesion molecule	0.0048	0.0072	0.0072
Echinococcus multilocularis	receptor type tyrosine protein phosphatase zeta	0.0026	0.0013	0.0026
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0048	0.0072	0.3237
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0072	0.3237
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0013	0.0562
Schistosoma mansoni	hemicentin	0.0048	0.0072	0.0072
Loa Loa (eye worm)	lethal protein 805	0.0026	0.0013	0.0562
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0013	0.0562
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0048	0.0072	0.3237
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.0073	0.325
Echinococcus granulosus	Fibronectin type III	0.0026	0.0013	0.0026
Echinococcus granulosus	neuroglian	0.0048	0.0072	0.0149
Onchocerca volvulus		0.0026	0.0013	0.1631
Echinococcus granulosus	Netrin receptor DCC	0.0026	0.0013	0.0026
Schistosoma mansoni	cell adhesion molecule	0.0048	0.0072	0.0072
Echinococcus multilocularis	usherin	0.0026	0.0013	0.0026
Schistosoma mansoni	titin	0.0048	0.0072	0.0072
Schistosoma mansoni	cell adhesion molecule	0.0048	0.0072	0.0072
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0031	0.1375
Echinococcus multilocularis	neuroglian	0.0048	0.0072	0.0149
Echinococcus multilocularis	Netrin receptor DCC	0.0026	0.0013	0.0026
Echinococcus multilocularis	Netrin receptor DCC	0.0026	0.0013	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0013	0.0562
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0073	0.325
Brugia malayi	Immunoglobulin I-set domain containing protein	0.005	0.0077	0.3445
Loa Loa (eye worm)	fibronectin type III domain-containing protein	0.0026	0.0013	0.0562
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0048	0.0072	0.3237
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0048	0.0072	0.0149
Schistosoma mansoni	cell adhesion molecule	0.0048	0.0072	0.0072
Echinococcus multilocularis	roundabout 2	0.0048	0.0072	0.0149
Echinococcus multilocularis	cell adhesion molecule	0.0026	0.0013	0.0026
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.0073	0.325
Echinococcus granulosus	roundabout 2	0.0048	0.0072	0.0149
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0013	0.0562
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0013	0.0562
Leishmania major	hypothetical protein, conserved	0.0026	0.0013	0.5
Schistosoma mansoni	factor for adipocyte differentiation	0.0026	0.0013	0.0013
Echinococcus granulosus	receptor type tyrosine protein phosphatase zeta	0.0026	0.0013	0.0026
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.0073	0.325
Schistosoma mansoni	serine/threonine protein kinase	0.0024	0.0005	0.0005
Echinococcus multilocularis	titin	0.005	0.0077	0.0159
Onchocerca volvulus		0.0026	0.0013	0.1631
Echinococcus granulosus	anosmin 1	0.0026	0.0013	0.0026
Echinococcus granulosus	Netrin receptor DCC	0.0026	0.0013	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0013	0.0562
Echinococcus granulosus	twitchin	0.0024	0.0005	0.001
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0026	0.0013	0.0026
Onchocerca volvulus		0.0026	0.0013	0.1631
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0223	1
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0026	0.0013	0.0013
Echinococcus multilocularis	myosin light chain kinase, smooth muscle	0.1793	0.4837	1
Echinococcus granulosus	anosmin 1	0.0026	0.0013	0.0026
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0048	0.0072	0.0149
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 30.	0.0026	0.0013	0.0562
Echinococcus granulosus	Phosphotidylinositol phosphatase PTPRQ	0.0026	0.0013	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0013	0.0562
Echinococcus multilocularis	Fibronectin, type III	0.0026	0.0013	0.0026
Schistosoma mansoni	ephrin receptor	0.0026	0.0013	0.0013
Echinococcus granulosus	potassium voltage gated channel subfamily A	0.0104	0.0223	0.0462
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0013	0.0562
Schistosoma mansoni	serine/threonine protein kinase	0.005	0.0077	0.0077
Schistosoma mansoni	neuroglian	0.0048	0.0072	0.0072
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0048	0.0072	0.3237
Brugia malayi	Lethal protein 805	0.0026	0.0013	0.0562
Brugia malayi	hypothetical protein	0.0026	0.0013	0.0562
Schistosoma mansoni	factor for adipocyte differentiation	0.0026	0.0013	0.0013
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0048	0.0072	0.3237
Echinococcus granulosus	cell adhesion molecule	0.0026	0.0013	0.0026
Schistosoma mansoni	voltage-gated potassium channel	0.0104	0.0223	0.0223
Schistosoma mansoni	hypothetical protein	0.0048	0.0072	0.0072
Brugia malayi	myotactin form B	0.0026	0.0013	0.0562
Onchocerca volvulus		0.0026	0.0013	0.1631
Echinococcus multilocularis	roundabout 2	0.0048	0.0072	0.0149
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0031	0.1375
Echinococcus multilocularis	Fibronectin type III domain containing protein	0.0026	0.0013	0.0026
Echinococcus granulosus	potassium voltage gated channel protein	0.0104	0.0223	0.0462
Brugia malayi	SPRY domain containing protein	0.0026	0.0013	0.0562
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0048	0.0072	0.3237
Brugia malayi	Protein-tyrosine phosphatase	0.0026	0.0013	0.0562
Schistosoma mansoni	nephrin	0.0048	0.0072	0.0072
Echinococcus multilocularis	anosmin 1	0.0026	0.0013	0.0026
Echinococcus granulosus	Fibronectin type III domain containing protein	0.0026	0.0013	0.0026
Echinococcus granulosus	nephrin	0.0048	0.0072	0.0149
Schistosoma mansoni	tripartite motif protein trim9	0.0026	0.0013	0.0013
Loa Loa (eye worm)	CAMK protein kinase	0.005	0.0077	0.3445
Echinococcus multilocularis	roundabout 2	0.0048	0.0072	0.0149
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0048	0.0072	0.3237
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0013	0.0562
Echinococcus granulosus	roundabout 2	0.0048	0.0072	0.0149
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0013	0.0562
Echinococcus multilocularis	Phosphotidylinositol phosphatase PTPRQ	0.0026	0.0013	0.0026
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0026	0.0013	0.0026
Echinococcus multilocularis	contactin neuroglian septate junction protein	0.0048	0.0072	0.0149
Schistosoma mansoni	titin	0.0026	0.0013	0.0013
Echinococcus multilocularis	potassium voltage gated channel subfamily A	0.0099	0.0211	0.0436
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0026	0.0013	0.0013
Schistosoma mansoni	factor for adipocyte differentiation	0.0026	0.0013	0.0013
Echinococcus multilocularis	receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type	0.0026	0.0013	0.0026
Onchocerca volvulus		0.0048	0.0072	0.9397
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0026	0.0013	0.0013
Schistosoma mansoni	hypothetical protein	0.0033	0.0031	0.0031
Onchocerca volvulus		0.0026	0.0013	0.1631
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0048	0.0072	0.0149
Brugia malayi	protein-tyrosine phosphatase Lar-like precursor, putative	0.0026	0.0013	0.0562
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0026	0.0013	0.0562
Schistosoma mansoni	hypothetical protein	0.0026	0.0013	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0013	0.0562
Echinococcus granulosus	EG95	0.0026	0.0013	0.0026
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0026	0.0013	0.0026
Loa Loa (eye worm)	myotactin form A	0.0026	0.0013	0.0562
Schistosoma mansoni	voltage-gated potassium channel	0.0104	0.0223	0.0223
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0013	0.0562
Echinococcus granulosus	anosmin 1	0.0026	0.0013	0.0026
Loa Loa (eye worm)	fibronectin type III domain-containing protein	0.0026	0.0013	0.0562
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.005	0.0077	0.3445
Loa Loa (eye worm)	projectin	0.0048	0.0072	0.3237
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0048	0.0072	0.0149
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0026	0.0013	0.0562
Brugia malayi	Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit	0.0104	0.0223	1
Brugia malayi	Fibronectin type III domain containing protein	0.0026	0.0013	0.0562
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0048	0.0072	0.3237
Loa Loa (eye worm)	UNCoordinated family member	0.0026	0.0013	0.0562
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0013	0.0562
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.0048	0.0072	0.0149
Onchocerca volvulus		0.0026	0.0013	0.1631
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0013	0.0562
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0048	0.0072	0.3237
Echinococcus multilocularis	anosmin 1	0.0026	0.0013	0.0026
Brugia malayi	Fibronectin type III domain containing protein	0.0026	0.0013	0.0562
Onchocerca volvulus		0.0026	0.0013	0.1631
Echinococcus multilocularis	transfer RNA-Phe	0.0048	0.0072	0.0149
Echinococcus multilocularis	potassium voltage gated channel protein	0.0104	0.0223	0.0462
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0013	0.0562
Brugia malayi	hypothetical protein	0.0026	0.0013	0.0562
Echinococcus multilocularis	titin	0.0026	0.0013	0.0026
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0048	0.0072	0.3237
Echinococcus granulosus	roundabout 2	0.0048	0.0072	0.0149
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0048	0.0072	0.3237
Brugia malayi	Fibronectin type III domain containing protein	0.0026	0.0013	0.0562
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.005	0.0077	0.3445
Brugia malayi	Lethal protein 805	0.0026	0.0013	0.0562
Echinococcus granulosus	titin	0.005	0.0077	0.0159
Brugia malayi	Fibronectin type III domain containing protein	0.0026	0.0013	0.0562

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.487 uM	Inhibition of Kv1.5 mediated ultra-rapid delayed rectifier current Ikur in human atrial cells	ChEMBL.	17095219
IC50 (functional)	= 0.487 uM	Inhibition of Kv1.5 mediated ultra-rapid delayed rectifier current Ikur in human atrial cells	ChEMBL.	17095219
Inhibition (functional)	= 0.61 %	Inhibition of ultra-rapid delayed rectifier current Ikur in human atrial cells at 1uM	ChEMBL.	17095219
Inhibition (functional)	= 0.61 %	Inhibition of ultra-rapid delayed rectifier current Ikur in human atrial cells at 1uM	ChEMBL.	17095219

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: CHEMBL385810

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 375993