TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 467.516 | Formula: C23H22FN5O3S
H donors: 1 H acceptors: 5 LogP: 2.68 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc2c(c1)S(=O)(=O)N=C2N(c1ccccc1)CC(CNC(=O)c1cnccn1)(C)C
InChi: 1S/C23H22FN5O3S/c1-23(2,14-27-22(30)19-13-25-10-11-26-19)15-29(17-6-4-3-5-7-17)21-18-9-8-16(24)12-20(18)33(31,32)28-21/h3-13H,14-15H2,1-2H3,(H,27,30)
InChiKey: DUVMSDROOBQDDF-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
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
Echinococcus multilocularis	potassium voltage gated channel subfamily A	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 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
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
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 mansoni	voltage-gated potassium channel	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

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 %
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
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0322	0.0316	0.0893
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0249	0.0126	0.0355
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0322	0.0316	0.0893
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0322	0.0316	0.0893
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0322	0.0316	0.0316
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.2881	0.7	0.7
Echinococcus granulosus	phosphatidylinositol 4 kinase alpha	0.0249	0.0126	0.0126
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0322	0.0316	0.0893
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.1557	0.3541	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0322	0.0316	0.0893
Brugia malayi	Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit	0.0207	0.0016	0.0046
Plasmodium vivax	phosphatidylinositol 3-kinase, putative	0.0249	0.0126	0.5
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0219	0.0047	0.0504
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0322	0.0316	0.0452
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0556	0.0928	0.262
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0249	0.0126	0.0355
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0322	0.0316	0.0893
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0322	0.0316	0.3408
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0322	0.0316	0.0893
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0322	0.0316	0.0587
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.1557	0.3541	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0322	0.0316	0.0893
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.1027	0.2158	0.2158
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0322	0.0316	0.0893
Echinococcus granulosus	phosphatidylinositol 3 kinase catalytic subunit	0.0249	0.0126	0.0126
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0322	0.0316	0.0452
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0322	0.0316	0.0893
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.1557	0.3541	1
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0322	0.0316	1
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0249	0.0126	0.398
Schistosoma mansoni	voltage-gated potassium channel	0.0207	0.0016	0.0023
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0219	0.0047	0.0132
Leishmania major	hypothetical protein, conserved	0.1492	0.3371	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.1557	0.3541	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0556	0.0928	0.262
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0322	0.0316	0.0316
Entamoeba histolytica	hypothetical protein	0.125	0.2739	0.7735
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0322	0.0316	0.3408
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0556	0.0928	0.262
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0556	0.0928	0.262
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0322	0.0316	0.0893
Loa Loa (eye worm)	hypothetical protein	0.053	0.0858	0.1385
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0556	0.0928	0.262
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0556	0.0928	0.262
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0322	0.0316	0.0893
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.072	0.1356	0.3828
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0322	0.0316	0.0893
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.1459	0.3285	0.9278
Entamoeba histolytica	phosphatidylinositol 4-kinase, putative	0.0249	0.0126	0.0355
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0322	0.0316	0.0893
Echinococcus multilocularis	phosphatidylinositol 4 kinase alpha	0.0249	0.0126	0.0126
Loa Loa (eye worm)	phosphatidylinositol 4-kinase type 3 alpha isoform 1	0.0249	0.0126	0.0203
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0322	0.0316	0.0893
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.1557	0.3541	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.1086	0.2311	0.6527
Schistosoma mansoni	voltage-gated potassium channel	0.0207	0.0016	0.0023
Loa Loa (eye worm)	hypothetical protein	0.0219	0.0047	0.0075
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0322	0.0316	0.0316
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.403	1	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0458	0.0672	0.1898
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0322	0.0316	0.0893
Loa Loa (eye worm)	phosphatidylinositol 3	0.0322	0.0316	0.051
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0322	0.0316	0.0893
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.1324	0.2934	0.8284
Echinococcus granulosus	potassium voltage gated channel subfamily A	0.0207	0.0016	0.0016
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0322	0.0316	0.0587
Trypanosoma cruzi	target of rapamycin kinase 3	0.0322	0.0316	0.0893
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0779	0.1509	1
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.2881	0.7	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0322	0.0316	0.0893
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0322	0.0316	0.0587
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0322	0.0316	0.0893
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0219	0.0047	0.1478
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0322	0.0316	0.0893
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0322	0.0316	0.0893
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0322	0.0316	0.3408
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0322	0.0316	0.0587
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.1027	0.2158	0.2158
Echinococcus granulosus	potassium voltage gated channel protein	0.0207	0.0016	0.0016
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0322	0.0316	0.3408
Schistosoma mansoni	phosphatidylinositol 4-kinase	0.0249	0.0126	0.018
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0249	0.0126	0.018
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0322	0.0316	0.0893
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0322	0.0316	0.3408
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0556	0.0928	0.262
Plasmodium falciparum	phosphatidylinositol 3-kinase	0.0249	0.0126	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.1394	0.3115	0.8797
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0322	0.0316	0.0893
Trichomonas vaginalis	phosphatidylinositol 4-kinase, putative	0.0249	0.0126	0.0355
Brugia malayi	phosphatidylinositol 4-kinase, catalytic, alpha polypeptide	0.0249	0.0126	0.0355
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0322	0.0316	0.0893
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0322	0.0316	0.0893
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0322	0.0316	0.0893
Loa Loa (eye worm)	phosphatidylinositol 3	0.0458	0.0672	0.1084
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0249	0.0126	0.398
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.1086	0.2311	0.6527
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0322	0.0316	0.0316
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.1557	0.3541	1
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.125	0.2739	0.7735
Loa Loa (eye worm)	hypothetical protein	0.1027	0.2158	0.3481
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0322	0.0316	0.0893
Trichomonas vaginalis	conserved hypothetical protein	0.0219	0.0047	0.0132
Echinococcus multilocularis	Zinc finger, PHD finger	0.0249	0.0126	0.0126
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0322	0.0316	0.0893
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0322	0.0316	0.0893
Loa Loa (eye worm)	phosphatidylinositol 3	0.2574	0.6198	1
Echinococcus multilocularis	potassium voltage gated channel protein	0.0207	0.0016	0.0016
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0322	0.0316	0.0893
Entamoeba histolytica	phosphatidylinositol-4,5-bisphosphate 3-kinase, putative	0.0249	0.0126	0.0355
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0556	0.0928	0.1326
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0322	0.0316	0.0587
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0322	0.0316	0.0893
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.1027	0.2158	0.6093
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0322	0.0316	0.0893
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0322	0.0316	0.0893
Giardia lamblia	Phosphoinositide-3-kinase, class 3	0.0405	0.0533	0.1814
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0322	0.0316	0.0893
Trypanosoma brucei	phosphatidylinositol 4-kinase alpha, putative	0.0249	0.0126	0.1356
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0249	0.0126	0.0355
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0556	0.0928	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0322	0.0316	0.0893
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0249	0.0126	0.0355
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0322	0.0316	0.0893
Loa Loa (eye worm)	phosphatidylinositol 3	0.0322	0.0316	0.051
Loa Loa (eye worm)	hypothetical protein	0.0207	0.0016	0.0026
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.1557	0.3541	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0322	0.0316	0.0893
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.2881	0.7	0.7

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.23 uM	Inhibition of human Kv1.3 ion channel expressed in CGE22 cells	ChEMBL.	20974533
IC50 (binding)	= 0.35 uM	Inhibition of human Kv1.5 ion channel expressed in CHO K1 cells	ChEMBL.	20974533

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: CHEMBL1289188

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 1265046