TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 555.548 | Formula: C28H28F3N5O4
H donors: 2 H acceptors: 5 LogP: 4.31 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: O=C([C@@H](Cc1ccccc1OC(F)(F)F)NC(=O)c1cncnc1)N[C@@H]1CCc2c(N(C1=O)C(C)C)cccc2
InChi: 1S/C28H28F3N5O4/c1-17(2)36-23-9-5-3-7-18(23)11-12-21(27(36)39)34-26(38)22(35-25(37)20-14-32-16-33-15-20)13-19-8-4-6-10-24(19)40-28(29,30)31/h3-10,14-17,21-22H,11-13H2,1-2H3,(H,34,38)(H,35,37)/t21-,22-/m1/s1
InChiKey: AOWGWPRODWVCGS-FGZHOGPDSA-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 major	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 mexicana	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
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
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
Echinococcus multilocularis	sodium channel protein	0.0045	0.8947	0.8947
Entamoeba histolytica	aldose reductase, putative	0.0032	0.4802	1
Mycobacterium ulcerans	DNA polymerase IV	0.0049	1	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0049	1	1
Onchocerca volvulus		0.0032	0.4802	0.5
Echinococcus multilocularis	aldo keto reductase	0.0032	0.4802	0.4802
Leishmania major	prostaglandin f synthase, putative	0.0032	0.4802	0.5367
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0792	0.0792
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0032	0.4802	0.5367
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0049	1	1
Loa Loa (eye worm)	oxidoreductase	0.0032	0.4802	0.7688
Trichomonas vaginalis	DNA polymerase eta, putative	0.0049	1	1
Leishmania major	aldo-keto reductase-like protein	0.0032	0.4802	0.5367
Echinococcus granulosus	hypothetical protein	0.0032	0.4802	0.4802
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0032	0.4802	0.4802
Trypanosoma brucei	aldo-keto reductase, putative	0.0032	0.4802	0.4802
Trypanosoma brucei	DNA polymerase IV, putative	0.0049	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0032	0.4802	0.4802
Trypanosoma brucei	DNA polymerase kappa, putative	0.0049	1	1
Loa Loa (eye worm)	oxidoreductase	0.0032	0.4802	0.7688
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0032	0.4802	0.5367
Trypanosoma brucei	DNA polymerase kappa, putative	0.0049	1	1
Onchocerca volvulus		0.0032	0.4802	0.5
Giardia lamblia	Aldose reductase	0.0032	0.4802	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0032	0.4802	1
Loa Loa (eye worm)	oxidoreductase	0.0032	0.4802	0.7688
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0032	0.4802	0.4802
Echinococcus granulosus	sodium channel protein	0.0045	0.8947	0.8947
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0032	0.4802	0.4802
Entamoeba histolytica	aldose reductase, putative	0.0032	0.4802	1
Mycobacterium ulcerans	DNA polymerase IV	0.0049	1	1
Echinococcus granulosus	aldo keto reductase	0.0032	0.4802	0.4802
Onchocerca volvulus		0.0032	0.4802	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0792	0.0792
Echinococcus granulosus	voltage gated sodium channel Nav1 alpha subunit	0.0045	0.8947	0.8947
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0032	0.4802	0.7688
Trypanosoma brucei	DNA polymerase IV, putative	0.0041	0.7519	0.7519
Trypanosoma brucei	DNA polymerase IV, putative	0.0049	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0032	0.4802	0.4802
Echinococcus multilocularis	aldo keto reductase	0.0032	0.4802	0.4802
Trypanosoma brucei	prostaglandin f synthase	0.0032	0.4802	0.4802
Trypanosoma brucei	DNA polymerase kappa, putative	0.0049	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0049	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0792	0.0792
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0032	0.4802	0.4802
Loa Loa (eye worm)	hypothetical protein	0.0037	0.6246	1
Schistosoma mansoni	aldo-keto reductase	0.0032	0.4802	1
Echinococcus granulosus	aldo keto reductase	0.0032	0.4802	0.4802
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0032	0.4802	0.4802
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0049	1	1
Onchocerca volvulus		0.0032	0.4802	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0032	0.4802	0.4802
Echinococcus multilocularis	dna polymerase kappa	0.0049	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0049	1	1
Giardia lamblia	Aldose reductase	0.0032	0.4802	1
Onchocerca volvulus		0.0032	0.4802	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0032	0.4802	0.4802
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0025	0.2481	0.2773
Trypanosoma brucei	DNA polymerase kappa, putative	0.0049	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0025	0.2481	0.2481
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0032	0.4802	0.4802
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0032	0.4802	0.7688
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0049	1	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.4802	0.7688
Schistosoma mansoni	aldo-keto reductase	0.0032	0.4802	1
Leishmania major	calcium channel protein, putative,ion transporter, putative	0.0045	0.8947	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0037	0.6246	0.6246
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0032	0.4802	0.4802
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0032	0.4802	0.7688
Trypanosoma cruzi	aldo/keto reductase, putative	0.0032	0.4802	0.4802
Trypanosoma cruzi	aldo-keto reductase	0.0032	0.4802	0.4802
Loa Loa (eye worm)	oxidoreductase	0.0032	0.4802	0.7688
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0032	0.4802	0.4802
Trypanosoma brucei	unspecified product	0.0041	0.7519	0.7519
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0032	0.4802	0.4802
Echinococcus multilocularis	aldo keto reductase	0.0032	0.4802	0.4802
Trypanosoma brucei	DNA polymerase kappa, putative	0.0049	1	1
Loa Loa (eye worm)	oxidoreductase	0.0032	0.4802	0.7688
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0032	0.4802	0.4802
Schistosoma mansoni	pol-related	0.0032	0.4802	1
Echinococcus multilocularis	aldehyde reductase	0.0023	0.1835	0.1835
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0032	0.4802	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0037	0.6246	0.6246
Echinococcus granulosus	aldehyde reductase	0.0023	0.1835	0.1835
Onchocerca volvulus		0.0032	0.4802	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0032	0.4802	0.4802
Echinococcus granulosus	aldo keto reductase	0.0032	0.4802	0.4802
Trypanosoma brucei	DNA polymerase kappa, putative	0.0049	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0049	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0032	0.4802	0.4802
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0032	0.4802	0.4802
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0032	0.4802	0.4802
Entamoeba histolytica	aldose reductase, putative	0.0032	0.4802	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0032	0.4802	0.4802
Echinococcus multilocularis	aldo keto reductase	0.0032	0.4802	0.4802
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0049	1	1
Toxoplasma gondii	aldose reductase, putative	0.0032	0.4802	0.5
Brugia malayi	polk-prov protein	0.0037	0.6246	1
Leishmania major	DNA polymerase kappa, putative	0.0025	0.2481	0.2773
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0032	0.4802	0.7688
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0025	0.2481	0.5166
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0032	0.4802	0.4802

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 1000 nM	Inhibition of human sodium channel Nav1.7 by FRET assay	ChEMBL.	17889534
IC50 (binding)	> 1000 nM	Inhibition of human sodium channel Nav1.7 by FRET assay	ChEMBL.	17889534

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

No external resources registered for this compound

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 500023