TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 387.428 | Formula: C19H18FN3O3S
H donors: 1 H acceptors: 4 LogP: 1.83 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1cccc(c1)S(=O)(=O)N(Cc1ccc(cc1)F)C[C@H]1CCC(=O)N1
InChi: 1S/C19H18FN3O3S/c20-16-6-4-14(5-7-16)12-23(13-17-8-9-19(24)22-17)27(25,26)18-3-1-2-15(10-18)11-21/h1-7,10,17H,8-9,12-13H2,(H,22,24)/t17-/m1/s1
InChiKey: QVUBGCKCYFWVIS-QGZVFWFLSA-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
Echinococcus multilocularis	potassium voltage gated channel 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
Schistosoma japonicum	Potassium voltage-gated channel subfamily A member 5, putative	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
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 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
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
Brugia malayi	Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit	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

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
Trichomonas vaginalis	penicillin-binding protein, putative	0.004	0.0134	0.0029
Schistosoma mansoni	transcription factor LCR-F1	0.004	0.0134	0.0029
Schistosoma mansoni	hypothetical protein	0.004	0.0134	0.0029
Loa Loa (eye worm)	hypothetical protein	0.004	0.0134	0.0129
Onchocerca volvulus		0.004	0.0134	0.2513
Mycobacterium leprae	conserved hypothetical protein	0.004	0.0134	1
Echinococcus granulosus	maternal embryonic leucine zipper kinase	0.1204	0.6662	1
Entamoeba histolytica	hypothetical protein	0.004	0.0134	1
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0158	0.0794	0.0789
Echinococcus multilocularis	serine:threonine protein kinase MARK2	0.06	0.3273	0.4831
Brugia malayi	beta-lactamase family protein	0.004	0.0134	0.0097
Schistosoma mansoni	serine/threonine protein kinase	0.06	0.3273	0.3201
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.004	0.0134	0.0043
Schistosoma mansoni	alpha-glucosidase	0.0136	0.067	0.0571
Mycobacterium ulcerans	hypothetical protein	0.004	0.0134	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0038	0.2527
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.0038	0.0281
Trypanosoma brucei	hypothetical protein, conserved	0.004	0.0134	1
Schistosoma mansoni	alpha-glucosidase	0.0136	0.067	0.0571
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.004	0.0134	0.0029
Echinococcus granulosus	lysosomal alpha glucosidase	0.0158	0.0794	0.105
Trichomonas vaginalis	CAMK family protein kinase	0.1204	0.6662	0.6626
Echinococcus granulosus	potassium voltage gated channel subfamily A	0.0104	0.049	0.0587
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0038	0.0033
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0038	0.2527
Schistosoma mansoni	serine/threonine protein kinase	0.06	0.3273	0.3201
Loa Loa (eye worm)	hypothetical protein	0.004	0.0134	0.0129
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0035	0.0105	0.01
Mycobacterium ulcerans	esterase/lipase LipP	0.004	0.0134	1
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.0134	0.0029
Mycobacterium ulcerans	hypothetical protein	0.0023	0.0038	0.2527
Entamoeba histolytica	hypothetical protein	0.004	0.0134	1
Entamoeba histolytica	hypothetical protein	0.004	0.0134	1
Onchocerca volvulus		0.004	0.0134	0.2513
Echinococcus multilocularis	potassium voltage gated channel protein	0.0104	0.049	0.0587
Mycobacterium tuberculosis	Conserved protein	0.004	0.0134	0.0996
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.0038	0.2527
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0038	0.0033
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0017	0.0005	0.5
Echinococcus granulosus	beta LACTamase domain containing family member	0.004	0.0134	0.0044
Schistosoma mansoni	serine/threonine protein kinase	0.06	0.3273	0.3201
Loa Loa (eye worm)	CAMK/CAMKL/MELK protein kinase	0.18	1	1
Brugia malayi	hypothetical protein	0.004	0.0134	0.0096
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0158	0.0794	0.105
Echinococcus granulosus	potassium voltage gated channel protein	0.0104	0.049	0.0587
Trichomonas vaginalis	CAMK family protein kinase	0.1204	0.6662	0.6626
Echinococcus multilocularis	potassium voltage gated channel subfamily A	0.0099	0.0465	0.0549
Mycobacterium tuberculosis	Probable lipase LipD	0.004	0.0134	0.0996
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.004	0.0134	0.0043
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.004	0.0134	0.0129
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0035	0.0105	0.0068
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0038	0.2527
Loa Loa (eye worm)	hypothetical protein	0.0104	0.049	0.0485
Brugia malayi	Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit	0.0104	0.049	0.0454
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.0038	0.2527
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0158	0.0794	0.105
Echinococcus granulosus	serine:threonine protein kinase MARK2	0.06	0.3273	0.4831
Mycobacterium tuberculosis	Probable esterase LipL	0.004	0.0134	0.0996
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0134	1
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.004	0.0134	0.0996
Schistosoma mansoni	serine/threonine protein kinase	0.06	0.3273	0.3201
Brugia malayi	beta-lactamase family protein	0.004	0.0134	0.0097
Mycobacterium tuberculosis	Probable hydrolase	0.004	0.0134	0.0996
Loa Loa (eye worm)	hypothetical protein	0.004	0.0134	0.0129
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0035	0.0105	0.7033
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.0038	0.2527
Brugia malayi	beta-lactamase	0.004	0.0134	0.0097
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.0134	0.0029
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.004	0.0134	0.0029
Echinococcus multilocularis	beta LACTamase domain containing family member	0.004	0.0134	0.0044
Leishmania major	alpha glucosidase II subunit, putative	0.0035	0.0105	0.7021
Mycobacterium ulcerans	lipase LipD	0.004	0.0134	1
Echinococcus multilocularis	maternal embryonic leucine zipper kinase	0.1204	0.6662	1
Schistosoma mansoni	serine/threonine kinase	0.18	1	1
Echinococcus multilocularis	hypothetical protein	0.0595	0.3247	0.4792
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.004	0.0134	1
Schistosoma mansoni	voltage-gated potassium channel	0.0104	0.049	0.0389
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.004	0.0134	0.0097
Mycobacterium leprae	Probable lipase LipE	0.004	0.0134	1
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.0134	0.0029
Entamoeba histolytica	hypothetical protein	0.004	0.0134	1
Leishmania major	hypothetical protein, conserved	0.004	0.0134	1
Echinococcus granulosus	calcium activated potassium channel	0.0604	0.3295	0.4864
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0134	1
Onchocerca volvulus		0.0091	0.0421	1
Echinococcus multilocularis	serine:threonine protein kinase MARK2	0.06	0.3273	0.4831
Loa Loa (eye worm)	hypothetical protein	0.004	0.0134	0.0129
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.004	0.0134	0.0996
Mycobacterium tuberculosis	Probable lipase LipE	0.004	0.0134	0.0996
Brugia malayi	Kinase associated domain 1 family protein	0.0595	0.3247	0.3222
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0256	0.1346	1
Mycobacterium ulcerans	beta-lactamase	0.004	0.0134	1
Mycobacterium tuberculosis	Conserved protein	0.004	0.0134	0.0996
Trichomonas vaginalis	penicillin-binding protein, putative	0.004	0.0134	0.0029
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.0038	0.0281
Schistosoma mansoni	voltage-gated potassium channel	0.0104	0.049	0.0389
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.0038	0.2527
Loa Loa (eye worm)	hypothetical protein	0.0595	0.3247	0.3244
Toxoplasma gondii	ABC1 family protein	0.004	0.0134	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0038	0.0033
Mycobacterium tuberculosis	Conserved protein	0.004	0.0134	0.0996
Loa Loa (eye worm)	hypothetical protein	0.004	0.0134	0.0129
Echinococcus multilocularis	calcium activated potassium channel	0.0604	0.3295	0.4864
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.004	0.0134	0.0996
Trichomonas vaginalis	esterase, putative	0.004	0.0134	0.0029
Echinococcus granulosus	serine:threonine protein kinase MARK2	0.06	0.3273	0.4831
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.0005	0.0039
Plasmodium falciparum	acyl-CoA synthetase	0.0017	0.0005	0.5
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0035	0.0105	0.7033
Plasmodium vivax	hypothetical protein, conserved	0.004	0.0134	1
Loa Loa (eye worm)	beta-lactamase	0.004	0.0134	0.0129
Schistosoma mansoni	serine/threonine protein kinase	0.06	0.3273	0.3201
Schistosoma mansoni	hypothetical protein	0.0595	0.3247	0.3175
Trichomonas vaginalis	CAMK family protein kinase	0.18	1	1
Schistosoma mansoni	hypothetical protein	0.0595	0.3247	0.3175
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0158	0.0794	0.0759
Onchocerca volvulus		0.004	0.0134	0.2513
Loa Loa (eye worm)	hypothetical protein	0.004	0.0134	0.0129

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 8.7 uM	Inhibition of human Kv1.5 ion channel expressed in CHO cells by patch clamp assay	ChEMBL.	24513046

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: CHEMBL3127419

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 1823029