TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 438.475 | Formula: C22H19FN4O3S
H donors: 1 H acceptors: 4 LogP: 2.92 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc(cc1)C(=O)NCCCN(C1=NS(=O)(=O)c2c1cccc2)c1ccccn1
InChi: 1S/C22H19FN4O3S/c23-17-11-9-16(10-12-17)22(28)25-14-5-15-27(20-8-3-4-13-24-20)21-18-6-1-2-7-19(18)31(29,30)26-21/h1-4,6-13H,5,14-15H2,(H,25,28)
InChiKey: PEADHCKFIGCGNC-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 3	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	shaker cognate	potassium voltage-gated channel, shaker-related subfamily, member 3	575 aa	465 aa	34.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	pyruvate kinase	0.0019	0.0251	0.0209
Plasmodium vivax	GTP-binding nuclear protein RAN/TC4, putative	0.0022	0.0354	0.1769
Echinococcus multilocularis	geminin	0.0192	0.5884	0.5866
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.017	0.0128
Schistosoma mansoni	ran	0.0022	0.0354	0.0312
Plasmodium falciparum	pyruvate kinase	0.0037	0.0831	1
Schistosoma mansoni	pyruvate kinase	0.0037	0.0831	0.0791
Echinococcus granulosus	pyruvate kinase	0.0037	0.0831	0.0791
Brugia malayi	hypothetical protein	0.0041	0.0972	0.1228
Echinococcus multilocularis	pyruvate kinase	0.0037	0.0831	0.0791
Echinococcus granulosus	lysosome membrane protein 2	0.0108	0.3167	0.3137
Echinococcus multilocularis	pyruvate kinase	0.0037	0.0831	0.0791
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0067	0.1809	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0067	0.1809	1
Onchocerca volvulus	Lysosome membrane protein 2 homolog	0.0108	0.3167	1
Schistosoma mansoni	cd36 antigen	0.0041	0.0972	0.0932
Echinococcus multilocularis	snurportin 1	0.0318	1	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0067	0.1809	0.1773
Trypanosoma brucei	pyruvate kinase 1, putative	0.0037	0.0831	1
Schistosoma mansoni	hypothetical protein	0.0016	0.017	0.0128
Echinococcus multilocularis	CD36 class B scavenger receptor	0.0108	0.3167	0.3137
Echinococcus multilocularis	CD36 class B scavenger receptor	0.0108	0.3167	0.3137
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0067	0.1809	1
Trichomonas vaginalis	importin beta-1, putative	0.0024	0.0426	0.1523
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0024	0.0426	0.1523
Echinococcus granulosus	potassium voltage gated channel protein	0.0104	0.3017	0.2987
Loa Loa (eye worm)	pyruvate kinase	0.0037	0.0831	0.0672
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0067	0.1809	0.1773
Trypanosoma brucei	importin beta-1 subunit, putative	0.003	0.061	0.5367
Schistosoma mansoni	pyruvate kinase	0.0037	0.0831	0.0791
Mycobacterium leprae	Probable pyruvate kinase PykA	0.0037	0.0831	0.5
Loa Loa (eye worm)	pyruvate kinase	0.0037	0.0831	0.0672
Toxoplasma gondii	GTP-binding nuclear protein ran/tc4	0.0022	0.0354	0.0659
Echinococcus multilocularis	pyruvate kinase	0.0019	0.0251	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0028	0.054	0.0376
Plasmodium falciparum	GTP-binding nuclear protein RAN/TC4	0.0022	0.0354	0.1769
Brugia malayi	Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit	0.0104	0.3017	0.3813
Echinococcus granulosus	geminin	0.0192	0.5884	0.5866
Schistosoma mansoni	hypothetical protein	0.0318	1	1
Leishmania major	pyruvate kinase	0.0037	0.0831	0.3281
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0254	0.7913	0.7877
Leishmania major	importin beta-1 subunit, putative	0.0024	0.0426	0.05
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0022	0.0354	0.0447
Echinococcus multilocularis	pyruvate kinase	0.0019	0.0251	0.0209
Plasmodium vivax	ataxin-2 like protein, putative	0.0028	0.054	0.4979
Schistosoma mansoni	hypothetical protein	0.0192	0.5884	0.5866
Schistosoma mansoni	scavenger receptor class B type-2 (sr-B2)	0.0108	0.3167	0.3137
Echinococcus granulosus	potassium voltage gated channel subfamily A	0.0104	0.3017	0.2987
Brugia malayi	follicle stimulating hormone receptor	0.0254	0.7913	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0067	0.1809	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.0786	0.0994
Brugia malayi	hypothetical protein	0.0028	0.054	0.0682
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0037	0.0831	1
Chlamydia trachomatis	pyruvate kinase	0.0037	0.0831	0.5
Echinococcus multilocularis	potassium voltage gated channel protein	0.0104	0.3017	0.2987
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0786	0.0627
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0318	1	1
Schistosoma mansoni	voltage-gated potassium channel	0.0104	0.3017	0.2987
Trypanosoma brucei	importin beta-1 subunit, putative	0.003	0.061	0.5367
Loa Loa (eye worm)	hypothetical protein	0.0108	0.3167	0.3048
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0067	0.1809	0.1773
Loa Loa (eye worm)	hypothetical protein	0.003	0.061	0.0447
Echinococcus multilocularis	lysosome membrane protein 2	0.0108	0.3167	0.3137
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0052	0.1317	0.1167
Trypanosoma brucei	pyruvate kinase 1	0.0037	0.0831	1
Schistosoma mansoni	pyruvate kinase	0.0019	0.0251	0.0209
Schistosoma mansoni	hypothetical protein	0.0016	0.017	0.0128
Brugia malayi	CD36 family protein	0.0108	0.3167	0.4002
Echinococcus multilocularis	CD36 class B scavenger receptor	0.0108	0.3167	0.3137
Schistosoma mansoni	CD36-like class B scavenger receptor	0.0108	0.3167	0.3137
Loa Loa (eye worm)	hypothetical protein	0.0052	0.1317	0.1167
Echinococcus multilocularis	CD36 class B scavenger receptor	0.0108	0.3167	0.3137
Plasmodium falciparum	importin beta, putative	0.003	0.061	0.6187
Schistosoma mansoni	ran	0.0022	0.0354	0.0312
Echinococcus granulosus	GTP binding nuclear protein Ran	0.0022	0.0354	0.0312
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0024	0.0426	0.1523
Brugia malayi	Pyruvate kinase, M2 isozyme	0.0037	0.0831	0.105
Loa Loa (eye worm)	hypothetical protein	0.0108	0.3167	0.3048
Echinococcus granulosus	pyruvate kinase	0.0019	0.0251	0.0209
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0067	0.1809	1
Plasmodium vivax	importin-beta 2, putative	0.003	0.061	0.6187
Entamoeba histolytica	hypothetical protein	0.0024	0.0426	0.6222
Echinococcus granulosus	pyruvate kinase	0.0019	0.0251	0.0209
Echinococcus granulosus	CD36 class B scavenger receptor	0.0108	0.3167	0.3137
Leishmania major	hypothetical protein, conserved	0.0028	0.054	0.128
Echinococcus multilocularis	GTP binding nuclear protein Ran	0.0022	0.0354	0.0312
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0022	0.0354	0.0187
Brugia malayi	RNA, U transporter 1	0.0085	0.2399	0.3032
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.017	0.0128
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0471	0.0305
Schistosoma mansoni	hypothetical protein	0.0035	0.0786	0.0746
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0972	0.0815
Plasmodium vivax	pyruvate kinase, putative	0.0037	0.0831	1
Echinococcus granulosus	CD36 class B scavenger receptor	0.0108	0.3167	0.3137
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.017	0.0215
Loa Loa (eye worm)	pyruvate kinase-PB	0.0026	0.0471	0.0305
Echinococcus multilocularis	GPCR, family 2	0.0016	0.017	0.0128
Trichomonas vaginalis	pyruvate kinase, putative	0.0037	0.0831	1
Brugia malayi	hypothetical protein	0.0041	0.0972	0.1228
Entamoeba histolytica	pyruvate kinase, putative	0.0026	0.0471	1
Loa Loa (eye worm)	hypothetical protein	0.0104	0.3017	0.2896
Brugia malayi	Importin beta-1 subunit	0.003	0.061	0.0771
Echinococcus granulosus	CD36 class B scavenger receptor	0.0108	0.3167	0.3137
Echinococcus granulosus	CD36 class B scavenger receptor	0.0108	0.3167	0.3137
Giardia lamblia	GTP-binding nuclear protein RAN/TC4	0.0022	0.0354	0.1769
Echinococcus multilocularis	pyruvate kinase	0.0029	0.058	0.0539
Toxoplasma gondii	pyruvate kinase PyK1	0.0037	0.0831	0.3724
Echinococcus multilocularis	importin subunit beta 1	0.003	0.061	0.0569
Echinococcus granulosus	importin subunit beta 1	0.003	0.061	0.0569
Schistosoma mansoni	CD36-like class B scavenger receptor	0.0108	0.3167	0.3137
Leishmania major	pyruvate kinase	0.0037	0.0831	0.3281
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0972	0.0815
Schistosoma mansoni	hypothetical protein	0.0016	0.017	0.0128
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0037	0.0831	1
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0024	0.0426	0.1523
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0052	0.1317	0.1665
Echinococcus granulosus	CD36 class B scavenger receptor	0.0108	0.3167	0.3137
Brugia malayi	hypothetical protein	0.0018	0.0221	0.0279
Plasmodium falciparum	ataxin-2 like protein, putative	0.0028	0.054	0.4979
Echinococcus multilocularis	CD36 class B scavenger receptor	0.0108	0.3167	0.3137
Toxoplasma gondii	HEAT repeat-containing protein	0.003	0.061	0.2304
Echinococcus multilocularis	potassium voltage gated channel subfamily A	0.0099	0.287	0.2839
Trichomonas vaginalis	pyruvate kinase, putative	0.0037	0.0831	1
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.017	0.0215
Echinococcus granulosus	pyruvate kinase	0.0019	0.0251	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0831	0.0672
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.017	0.0128
Plasmodium falciparum	ataxin-2 like protein, putative	0.0028	0.054	0.4979
Brugia malayi	Pyruvate kinase, muscle isozyme	0.0037	0.0831	0.105
Schistosoma mansoni	aldehyde dehydrogenase	0.0067	0.1809	0.1773
Schistosoma mansoni	hypothetical protein	0.0016	0.017	0.0128
Loa Loa (eye worm)	pyruvate kinase	0.0037	0.0831	0.0672
Toxoplasma gondii	LsmAD domain-containing protein	0.0028	0.054	0.1854
Schistosoma mansoni	importin beta-1	0.003	0.061	0.0569
Loa Loa (eye worm)	hypothetical protein	0.0108	0.3167	0.3048
Trypanosoma cruzi	PAB1-binding protein , putative	0.0028	0.054	0.39
Trypanosoma cruzi	PAB1-binding protein , putative	0.0028	0.054	0.39
Schistosoma mansoni	hypothetical protein	0.0192	0.5884	0.5866
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0052	0.1317	0.1665
Echinococcus granulosus	GPCR family 2	0.0016	0.017	0.0128
Schistosoma mansoni	voltage-gated potassium channel	0.0104	0.3017	0.2987
Echinococcus granulosus	pyruvate kinase	0.0037	0.0831	0.0791
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.017	0.0128
Trypanosoma brucei	PAB1-binding protein , putative	0.0028	0.054	0.39
Giardia lamblia	Pyruvate kinase	0.0037	0.0831	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0972	0.0815
Toxoplasma gondii	aldehyde dehydrogenase	0.0067	0.1809	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2.35 uM	Inhibition of human voltage-gated potassium channel Kv1.3 expressed in CGE22 cells by patch clamp assay	ChEMBL.	20971642

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: CHEMBL1289066

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 1260669