TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 573.626 | Formula: C29H30F3N3O4S
H donors: 2 H acceptors: 4 LogP: 4.07 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: O=C([C@H]1CCC[C@@H]1C(=O)N(Cc1ccc(cc1)c1ccccc1S(=O)(=O)N)C)NCc1ccc(cc1)C(F)(F)F
InChi: 1S/C29H30F3N3O4S/c1-35(18-20-9-13-21(14-10-20)23-5-2-3-8-26(23)40(33,38)39)28(37)25-7-4-6-24(25)27(36)34-17-19-11-15-22(16-12-19)29(30,31)32/h2-3,5,8-16,24-25H,4,6-7,17-18H2,1H3,(H,34,36)(H2,33,38,39)/t24-,25-/m0/s1
InChiKey: SVRYYFVIVJUSCV-DQEYMECFSA-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	sodium channel, voltage-gated, type IX, alpha subunit	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Leishmania mexicana	calcium channel protein, putative,ion transporter, putative	Get druggable targets OG5_126819	All targets in OG5_126819
Echinococcus granulosus	sodium channel protein	Get druggable targets OG5_126819	All targets in OG5_126819
Leishmania donovani	calcium channel protein, putative	Get druggable targets OG5_126819	All targets in OG5_126819
Leishmania braziliensis	calcium channel protein, putative,ion transporter, putative	Get druggable targets OG5_126819	All targets in OG5_126819
Leishmania major	calcium channel protein, putative,ion transporter, putative	Get druggable targets OG5_126819	All targets in OG5_126819
Echinococcus multilocularis	sodium channel protein	Get druggable targets OG5_126819	All targets in OG5_126819
Echinococcus granulosus	voltage gated sodium channel Nav1 alpha subunit	Get druggable targets OG5_126819	All targets in OG5_126819
Leishmania infantum	calcium channel protein, putative,ion transporter, putative	Get druggable targets OG5_126819	All targets in OG5_126819

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
Loa Loa (eye worm)	hypothetical protein	0.0129	0.0714	0.0714
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0053	0.0197	0.0695
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0053	0.0197	0.0197
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0197	0.0197
Echinococcus granulosus	glycine receptor subunit beta	0.0053	0.0197	0.0695
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0028	0.0028
Brugia malayi	excitatory GABA receptor EXP-1A	0.0053	0.0197	0.0197
Brugia malayi	Cation transporter family protein	0.0129	0.0714	0.0714
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0197	0.0197
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0053	0.0197	0.0197
Entamoeba histolytica	hypothetical protein	0.0029	0.0028	0.5
Trypanosoma brucei	C-8 sterol isomerase, putative	0.1489	1	0.5
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0053	0.0197	0.0695
Loa Loa (eye worm)	hypothetical protein	0.0761	0.5029	0.5029
Echinococcus multilocularis	NAD(P) binding domain	0.0155	0.0892	0.3157
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0197	0.0197
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0053	0.0197	0.0197
Echinococcus multilocularis	glycine receptor subunit beta	0.0053	0.0197	0.0695
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0053	0.0197	0.0695
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0053	0.0197	0.0197
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0029	0.0028	0.0028
Schistosoma mansoni	nAChR subunit	0.0053	0.0197	0.0695
Trichomonas vaginalis	set domain proteins, putative	0.0236	0.1442	0.5
Schistosoma mansoni	voltage-gated potassium channel	0.0088	0.0436	0.1542
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0207	0.1246	0.1246
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0053	0.0197	0.0695
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0035	0.0122
Brugia malayi	Pre-SET motif family protein	0.003	0.0035	0.0035
Echinococcus granulosus	NADP binding domain	0.0155	0.0892	0.3157
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0053	0.0197	0.0695
Brugia malayi	Pre-SET motif family protein	0.0207	0.1246	0.1246
Echinococcus granulosus	sodium channel protein	0.0049	0.0163	0.0577
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0129	0.0714	0.2527
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0053	0.0197	0.0695
Echinococcus granulosus	nmda type glutamate receptor	0.0027	0.0015	0.0054
Loa Loa (eye worm)	hypothetical protein	0.003	0.0035	0.0035
Brugia malayi	Cation transporter family protein	0.0053	0.0197	0.0197
Leishmania major	quinonoid dihydropteridine reductase	0.0163	0.0944	0.0794
Leishmania major	quinonoid dihydropteridine reductase	0.0163	0.0944	0.0794
Brugia malayi	dihydropteridine reductase-like	0.0155	0.0892	0.0892
Onchocerca volvulus		0.003	0.0035	0.0122
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0053	0.0197	0.0197
Leishmania major	quinonoid dihydropteridine reductase	0.0163	0.0944	0.0794
Echinococcus multilocularis	nmda type glutamate receptor	0.0027	0.0015	0.0054
Schistosoma mansoni	voltage-gated potassium channel	0.0088	0.0436	0.1542
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.003	0.0035	0.0122
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0053	0.0197	0.0197
Schistosoma mansoni	nAChR subunit	0.0053	0.0197	0.0695
Loa Loa (eye worm)	hypothetical protein	0.0105	0.0546	0.0546
Leishmania major	quinonoid dihydropteridine reductase	0.0163	0.0944	0.0794
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0053	0.0197	0.0695
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0053	0.0197	0.0197
Plasmodium vivax	SET domain protein, putative	0.003	0.0035	0.5
Onchocerca volvulus	Vesicular acetylcholine transporter homolog	0.0439	0.2826	1
Echinococcus multilocularis	potassium voltage gated channel protein	0.0088	0.0436	0.1542
Brugia malayi	Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit	0.0088	0.0436	0.0436
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0053	0.0197	0.0695
Brugia malayi	vesicular acetylcholine transporter unc-17	0.0439	0.2826	0.2826
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0197	0.0197
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0197	0.0197
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0053	0.0197	0.0197
Onchocerca volvulus		0.0129	0.0714	0.2527
Onchocerca volvulus		0.0053	0.0197	0.0695
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0053	0.0197	0.0695
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0053	0.0197	0.0197
Loa Loa (eye worm)	ACC-1 protein	0.0053	0.0197	0.0197
Onchocerca volvulus		0.0029	0.0028	0.01
Loa Loa (eye worm)	GABA receptor subunit	0.0029	0.0028	0.0028
Schistosoma mansoni	nicotinic acetylcholine receptor alpha	0.0029	0.0028	0.01
Loa Loa (eye worm)	LGC-31 protein	0.0053	0.0197	0.0197
Echinococcus multilocularis	vesicular acetylcholine transporter	0.0439	0.2826	1
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0197	0.0197
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0129	0.0714	0.2527
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0029	0.0027	0.0096
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0197	0.0197
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0053	0.0197	0.0695
Brugia malayi	Serotonin receptor	0.0485	0.3141	0.3141
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.003	0.0035	0.0122
Echinococcus granulosus	nAChR subunit	0.0053	0.0197	0.0695
Loa Loa (eye worm)	vesicular acetylcholine transporter unc-17	0.0439	0.2826	0.2826
Onchocerca volvulus		0.0053	0.0197	0.0695
Onchocerca volvulus		0.0236	0.1442	0.5101
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0053	0.0197	0.0695
Loa Loa (eye worm)	hypothetical protein	0.1489	1	1
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0053	0.0197	0.0197
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0027	0.0015	0.0054
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0197	0.0197
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0053	0.0197	0.0695
Brugia malayi	glutamate-gated chloride channel alpha3A subunit, putative	0.0029	0.0028	0.0028
Schistosoma mansoni	neurotransmitter gated ion channel	0.0029	0.0028	0.01
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0197	0.0197
Schistosoma mansoni	nAChR subunit	0.0053	0.0197	0.0695
Leishmania major	quinonoid dihydropteridine reductase	0.0163	0.0944	0.0794
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0053	0.0197	0.0695
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0029	0.0028	0.01
Echinococcus granulosus	nAChR subunit	0.0029	0.0028	0.01
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0035	0.0122
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0053	0.0197	0.0695
Loa Loa (eye worm)	hypothetical protein	0.0129	0.0714	0.0714
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0053	0.0197	0.0197
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0053	0.0197	0.0695
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0053	0.0197	0.0695
Onchocerca volvulus	Putative nachr subunit	0.0053	0.0197	0.0695
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0053	0.0197	0.0197
Loa Loa (eye worm)	dihydropteridine reductase-PC	0.0155	0.0892	0.0892
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0029	0.0028	0.0028
Echinococcus multilocularis	potassium voltage gated channel subfamily A	0.0085	0.041	0.1451
Echinococcus multilocularis	sodium channel protein	0.0049	0.0163	0.0577
Loa Loa (eye worm)	hypothetical protein	0.0088	0.0436	0.0436
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0028	0.0028
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0197	0.0197
Leishmania major	quinonoid dihydropteridine reductase	0.0163	0.0944	0.0794
Onchocerca volvulus		0.0129	0.0714	0.2527
Echinococcus granulosus	vesicular acetylcholine transporter	0.0439	0.2826	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0028	0.0028
Schistosoma mansoni	nAChR subunit	0.0053	0.0197	0.0695
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0197	0.0197
Echinococcus granulosus	potassium voltage gated channel protein	0.0088	0.0436	0.1542
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0053	0.0197	0.0197
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0197	0.0197
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0197	0.0197
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.1489	1	1
Leishmania major	C-8 sterol isomerase-like protein	0.1489	1	1
Brugia malayi	Cation transporter family protein	0.0053	0.0197	0.0197
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0053	0.0197	0.0197
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0053	0.0197	0.0695
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0053	0.0197	0.0197
Schistosoma mansoni	nAChR subunit	0.0053	0.0197	0.0695
Echinococcus granulosus	glycine receptor subunit beta	0.0053	0.0197	0.0695
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0053	0.0197	0.0695
Loa Loa (eye worm)	ACC-1 protein	0.0053	0.0197	0.0197
Echinococcus granulosus	histone lysine methyltransferase setb	0.003	0.0035	0.0122
Leishmania major	quinonoid dihydropteridine reductase	0.0163	0.0944	0.0794
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0053	0.0197	0.0695
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0053	0.0197	0.0695
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0197	0.0197
Schistosoma mansoni	nAChR subunit	0.0053	0.0197	0.0695
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0028	0.0028
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0053	0.0197	0.0695
Echinococcus granulosus	voltage gated sodium channel Nav1 alpha subunit	0.0049	0.0163	0.0577
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0028	0.0028
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0053	0.0197	0.0695
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.003	0.0035	0.0122
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0053	0.0197	0.0695
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0053	0.0197	0.0197
Echinococcus multilocularis	glycine receptor subunit beta	0.0053	0.0197	0.0695
Echinococcus multilocularis	nAChR subunit	0.0029	0.0028	0.01
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0053	0.0197	0.0197
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0197	0.0197
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0053	0.0197	0.0197
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0053	0.0197	0.0695
Echinococcus granulosus	potassium voltage gated channel subfamily A	0.0088	0.0436	0.1542
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0053	0.0197	0.0197
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0035	0.0122
Echinococcus multilocularis	nAChR subunit	0.0053	0.0197	0.0695
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0053	0.0197	0.0197
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0028	0.0028
Onchocerca volvulus		0.0129	0.0714	0.2527
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0053	0.0197	0.0197
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0053	0.0197	0.0695
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0197	0.0197
Onchocerca volvulus		0.0029	0.0028	0.01
Toxoplasma gondii	6,7-dihydropteridine reductase	0.0155	0.0892	1
Schistosoma mansoni	nAChR subunit	0.0053	0.0197	0.0695
Schistosoma mansoni	vesicular acetylcholine transporter	0.0439	0.2826	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0028	0.0028
Onchocerca volvulus		0.0053	0.0197	0.0695
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0029	0.0028	0.0028
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0028	0.0028
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0053	0.0197	0.0197
Schistosoma mansoni	dihydropteridine reductase	0.0155	0.0892	0.3157
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0197	0.0197

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 2.5 uM	In vitro inhibitory concentration against voltage-gated sodium channel Nav1.7 in voltage-ion-probe-reader (VIPR) assay	ChEMBL.	15780630
IC50 (functional)	= 2.5 uM	In vitro inhibitory concentration against voltage-gated sodium channel Nav1.7 in voltage-ion-probe-reader (VIPR) assay	ChEMBL.	15780630
Ki (functional)	= 0.28 uM	Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)	ChEMBL.	15780630
Ki (functional)	= 0.28 uM	Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)	ChEMBL.	15780630

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: CHEMBL180542

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 319039