TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 516.515 | Formula: C25H27F3N6O3
H donors: 2 H acceptors: 4 LogP: 4.5 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: CCCNC(=O)N1CCN(CC1)c1cnc2c(c1)c(NCc1cccc(c1)[N+](=O)[O-])cc(c2)C(F)(F)F
InChi: 1S/C25H27F3N6O3/c1-2-6-29-24(35)33-9-7-32(8-10-33)20-14-21-22(12-18(25(26,27)28)13-23(21)31-16-20)30-15-17-4-3-5-19(11-17)34(36)37/h3-5,11-14,16,30H,2,6-10,15H2,1H3,(H,29,35)
InChiKey: SVQVTOASDHWZRZ-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, subfamily H (eag-related), member 2	Starlite/ChEMBL	No references
Homo sapiens	MET proto-oncogene, receptor tyrosine kinase	Starlite/ChEMBL	No 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 H	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma mansoni	voltage-gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	Get druggable targets OG5_128858	All targets in OG5_128858
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma mansoni	voltage-gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Loa Loa (eye worm)	voltage and ligand gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	Potassium voltage-gated channel subfamily H member 2, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Echinococcus granulosus	potassium voltage gated channel subfamily H	Get druggable targets OG5_128858	All targets in OG5_128858
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128858	All targets in OG5_128858

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
Schistosoma mansoni	clathrin coat associated protein ap-50	0.0009	0.0062	0.0062
Schistosoma mansoni	plexin	0.0021	0.0494	0.0494
Echinococcus granulosus	ubiquitin modifier activating enzyme 5	0.0009	0.0062	0.0062
Echinococcus granulosus	ubiquitin modifier activating enzyme 1	0.0009	0.0062	0.0062
Mycobacterium ulcerans	molybdopterin biosynthesis-like protein MoeZ	0.0009	0.0062	0.5
Mycobacterium tuberculosis	Possible molybdopterin biosynthesis protein MoeW	0.0009	0.0062	0.5
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0059	0.0059
Echinococcus granulosus	cyclic nucleotide gated cation channel alpha 3	0.0009	0.0063	0.0063
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0009	0.0063	0.0063
Loa Loa (eye worm)	sema domain-containing protein	0.0009	0.0059	0.0059
Echinococcus multilocularis	ubiquitin modifier activating enzyme 1	0.0009	0.0062	0.0062
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0013	0.0209	0.0209
Giardia lamblia	Molybdopterin biosynthesis MoeB protein	0.0009	0.0062	0.5
Brugia malayi	Sema domain containing protein	0.0009	0.0059	0.0059
Schistosoma mansoni	ubiquitin-activating enzyme E1C	0.0287	1	1
Echinococcus granulosus	adenylyltransferase and sulfurtransferase	0.0009	0.0062	0.0062
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0009	0.0063	0.0063
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0009	0.0063	0.0063
Echinococcus multilocularis	adenylyltransferase and sulfurtransferase	0.0009	0.0062	0.0062
Echinococcus multilocularis	ubiquitin modifier activating enzyme ATG7	0.0009	0.0062	0.0062
Mycobacterium tuberculosis	Possible molybdopterin biosynthesis protein MoeY	0.0009	0.0062	0.5
Echinococcus granulosus	semaphorin 5B	0.0009	0.0059	0.0059
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0059	0.0059
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0045	0.1341	0.1341
Echinococcus multilocularis	NEDD8 activating enzyme E1 regulatory subunit	0.0009	0.0062	0.0062
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1131	0.1131
Loa Loa (eye worm)	ubiquitin-activating enzyme 5	0.0009	0.0062	0.0062
Echinococcus multilocularis	ubiquitin modifier activating enzyme 5	0.0009	0.0062	0.0062
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.1236	0.1659
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0182	0.0182
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.1236	0.1659
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0013	0.0209	0.0209
Echinococcus multilocularis	potassium:sodium hyperpolarization activated	0.0009	0.0063	0.0063
Toxoplasma gondii	NEDD8-activating enzyme E1 catalytic subunit	0.0287	1	1
Echinococcus multilocularis	SUMO activating enzyme subunit 1	0.0009	0.0062	0.0062
Loa Loa (eye worm)	ube1-prov protein	0.0009	0.0062	0.0062
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0062	0.0062
Echinococcus granulosus	semaphorin 1A	0.0009	0.0059	0.0059
Schistosoma mansoni	ubiquitin-activating enzyme E1b	0.0009	0.0062	0.0062
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0045	0.1341	0.1341
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0045	0.1341	0.1341
Brugia malayi	Plexin repeat family protein	0.0021	0.0494	0.0494
Trypanosoma brucei	NEDD8 activating enzyme subunit, putative	0.0089	0.2921	1
Giardia lamblia	Ubiquitin-activating enzyme E1 1	0.0009	0.0062	0.5
Mycobacterium leprae	PROBABLE MOLYBDENUM COFACTOR BIOSYNTHESIS PROTEIN MOEB1 (MPT-SYNTHASE SULFURYLASE) (MOLYBDOPTERIN SYNTHASE SULPHURYLASE)	0.0009	0.0062	0.5
Echinococcus multilocularis	plexin a4	0.0025	0.0631	0.0631
Loa Loa (eye worm)	sema domain-containing protein	0.0009	0.0059	0.0059
Giardia lamblia	Ubiquitin-conjugating enzyme E1	0.0009	0.0062	0.5
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0009	0.0063	0.0063
Echinococcus granulosus	sumo-activating enzyme subunit 2	0.0009	0.0062	0.0062
Echinococcus granulosus	NEDD8 activating enzyme E1 catalytic subunit	0.0287	1	1
Echinococcus multilocularis	ubiquitin modifier activating enzyme 6	0.0009	0.0062	0.0062
Trypanosoma cruzi	ubiquitin activating enzyme, putative	0.0089	0.2921	1
Echinococcus multilocularis	NEDD8 activating enzyme E1 catalytic subunit	0.0287	1	1
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.1488	0.1488
Brugia malayi	ThiF family protein	0.0009	0.0062	0.0062
Plasmodium vivax	ubiquitin-activating enzyme E1C, putative	0.0089	0.2921	1
Echinococcus granulosus	hyperpolarization activated cyclic	0.0009	0.0063	0.0063
Giardia lamblia	Ubiquitin-conjugating enzyme E1	0.0009	0.0062	0.5
Brugia malayi	Sema domain containing protein	0.0009	0.0059	0.0059
Echinococcus multilocularis	SUMO activating enzyme subunit 2	0.0009	0.0062	0.0062
Schistosoma mansoni	sumo-1-activating enzyme E1a	0.0009	0.0062	0.0062
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0009	0.0063	0.0001
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0013	0.0209	0.0209
Entamoeba histolytica	ubiquitin-activating enzyme, putative	0.0287	1	1
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0059	0.0059
Loa Loa (eye worm)	ectopic membrane ruffles in embryo protein 1	0.0287	1	1
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0009	0.0063	0.0063
Echinococcus multilocularis	voltage gated potassium channel	0.0013	0.0209	0.0209
Echinococcus granulosus	plexin a4	0.0025	0.0631	0.0631
Onchocerca volvulus		0.0021	0.0494	1
Schistosoma mansoni	hypothetical protein	0.0009	0.0062	0.0062
Echinococcus multilocularis	cyclic nucleotide gated cation channel	0.0009	0.0063	0.0063
Schistosoma mansoni	hypothetical protein	0.0009	0.0059	0.0059
Echinococcus multilocularis	semaphorin 5B	0.0009	0.0059	0.0059
Mycobacterium ulcerans	hypothetical protein	0.0009	0.0062	0.5
Brugia malayi	ube1-prov protein	0.0009	0.0062	0.0062
Schistosoma mansoni	ubiquitin-activating enzyme E1	0.0009	0.0062	0.0062
Brugia malayi	MoeZ/MoeB domain containing protein	0.0009	0.0062	0.0062
Trichomonas vaginalis	molybdopterin biosynthesis moeb protein, putative	0.0089	0.2921	0.4038
Loa Loa (eye worm)	plexin A	0.0025	0.0631	0.0631
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0209	0.0209
Echinococcus granulosus	SUMO activating enzyme subunit 1	0.0009	0.0062	0.0062
Echinococcus multilocularis	cyclic nucleotide gated cation channel alpha 3	0.0009	0.0063	0.0063
Schistosoma mansoni	ubiquitin-activating enzyme E1	0.0009	0.0062	0.0062
Trypanosoma cruzi	ubiquitin activating enzyme, putative	0.0089	0.2921	1
Schistosoma mansoni	clathrin coat associated protein ap-50	0.0009	0.0062	0.0062
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0009	0.0063	0.0001
Schistosoma mansoni	ubiquitin-activating enzyme E1-related	0.0009	0.0062	0.0062
Echinococcus granulosus	NEDD8 activating enzyme E1 regulatory subunit	0.0009	0.0062	0.0062
Mycobacterium leprae	POSSIBLE MOLYBDOPTERIN BIOSYNTHESIS PROTEIN MOEY	0.0009	0.0062	0.5
Schistosoma mansoni	plexin	0.0012	0.0182	0.0182
Plasmodium falciparum	NEDD8-activating enzyme E1 catalytic subunit, putative	0.0089	0.2921	1
Schistosoma mansoni	hypothetical protein	0.0009	0.0059	0.0059
Giardia lamblia	Molybdopterin biosynthesis MoeB protein	0.0009	0.0062	0.5
Echinococcus granulosus	hyperpolarization activated cyclic	0.0009	0.0063	0.0063
Leishmania major	ubiquitin activating enzyme, putative	0.0089	0.2921	1
Brugia malayi	hypothetical protein	0.0009	0.0059	0.0059
Echinococcus granulosus	ubiquitin modifier activating enzyme 6	0.0009	0.0062	0.0062
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0009	0.0063	0.0063
Brugia malayi	plexin A	0.0025	0.0631	0.0631
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0009	0.0063	0.0063
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0062	0.0062
Echinococcus granulosus	potassium:sodium hyperpolarization activated	0.0009	0.0063	0.0063
Schistosoma mansoni	semaphorin 5-related	0.0009	0.0059	0.0059
Schistosoma mansoni	voltage-gated potassium channel	0.0013	0.0209	0.0209
Schistosoma mansoni	hypothetical protein	0.0012	0.0182	0.0182
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0062	0.0062
Schistosoma mansoni	app binding protein	0.0009	0.0062	0.0062
Brugia malayi	hypothetical protein	0.0009	0.0059	0.0059
Onchocerca volvulus		0.0009	0.0059	0.1205
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0059	0.0059
Brugia malayi	E1-like protein-activating enzyme Gsa7p/Apg7p containing protein	0.0009	0.0062	0.0062
Trichomonas vaginalis	ubiquitin-activating enzyme E1, putative	0.0207	0.7142	1
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0045	0.1341	0.1341
Brugia malayi	ThiF family protein	0.0009	0.0062	0.0062
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0063	0.0063
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0059	0.0059
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0009	0.0063	0.0063
Brugia malayi	ThiF family protein	0.0009	0.0062	0.0062
Schistosoma mansoni	voltage-gated potassium channel	0.0013	0.0209	0.0209
Mycobacterium tuberculosis	Probable molybdenum cofactor biosynthesis protein MoeB2 (MPT-synthase sulfurylase) (molybdopterin synthase sulphurylase)	0.0009	0.0062	0.5
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0062	0.0062
Loa Loa (eye worm)	ThiF family protein	0.0009	0.0062	0.0062
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0494	0.0494
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0009	0.0063	0.0063
Brugia malayi	Cyclic-nucleotide gated cation channel	0.0009	0.0063	0.0063
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0059	0.0059
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.1488	0.1488
Echinococcus granulosus	ubiquitin modifier activating enzyme ATG7	0.0009	0.0062	0.0062
Echinococcus granulosus	voltage gated potassium channel	0.0013	0.0209	0.0209
Schistosoma mansoni	voltage-gated potassium channel	0.0009	0.0063	0.0063
Echinococcus multilocularis	hypothetical protein	0.0009	0.0059	0.0059
Brugia malayi	CG1749-PA	0.0009	0.0062	0.0062
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0009	0.0063	0.0063
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0009	0.0063	0.0063

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.7 nM	Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA	ChEMBL.	No reference
IC50 (binding)	= 1.28 uM	Displacement of [3H]dofetilide from human ERG expressed in CHO cells after 30 mins by FluxOR thallium assay	ChEMBL.	No reference

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: CHEMBL3221108

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1853338