TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 456.468 | Formula: C26H21FN4O3
H donors: 2 H acceptors: 4 LogP: 3.62 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: NC(=O)[C@@H](NC(=O)c1cccc(n1)c1ccc(cc1)Oc1ccc(cc1)F)Cc1cccnc1
InChi: 1S/C26H21FN4O3/c27-19-8-12-21(13-9-19)34-20-10-6-18(7-11-20)22-4-1-5-23(30-22)26(33)31-24(25(28)32)15-17-3-2-14-29-16-17/h1-14,16,24H,15H2,(H2,28,32)(H,31,33)/t24-/m0/s1
InChiKey: JQVIXIUTJYSAKD-DEOSSOPVSA-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	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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
Leishmania major	calcium channel protein, putative,ion transporter, 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 donovani	calcium channel protein, 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

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
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0029	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0029	0.086	0.3201
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0029	0.086	0.3201
Loa Loa (eye worm)	hypothetical protein	0.0029	0.086	0.0603
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0029	0.086	0.3201
Entamoeba histolytica	cysteine protease, putative	0.0029	0.086	1
Brugia malayi	Cathepsin L-like precursor	0.0029	0.086	0.086
Leishmania major	calcium channel protein, putative,ion transporter, putative	0.0045	0.2082	0.6686
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0029	0.086	0.3201
Echinococcus multilocularis	cysteine protease	0.0029	0.086	0.086
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0029	0.086	0.3201
Echinococcus granulosus	voltage gated sodium channel Nav1 alpha subunit	0.0045	0.2082	0.2082
Onchocerca volvulus		0.0029	0.086	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0029	0.086	0.3201
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0054	0.2688	1
Toxoplasma gondii	cathepsin B	0.0054	0.2688	1
Brugia malayi	Papain family cysteine protease containing protein	0.0029	0.086	0.086
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0029	0.086	0.3201
Brugia malayi	Cathepsin L-like precursor	0.0029	0.086	0.086
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0054	0.2688	0.2688
Onchocerca volvulus		0.0029	0.086	1
Plasmodium vivax	vivapain-2	0.0029	0.086	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0054	0.2688	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0029	0.086	0.086
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0029	0.086	0.3201
Echinococcus multilocularis	cathepsin L cysteine protease	0.0029	0.086	0.086
Echinococcus multilocularis	cathepsin b	0.0153	1	1
Echinococcus multilocularis	cathepsin b	0.0153	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0029	0.086	0.3201
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0054	0.2688	0.2688
Onchocerca volvulus	Cathepsin L homolog	0.0029	0.086	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0029	0.086	0.3201
Loa Loa (eye worm)	hypothetical protein	0.0153	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0029	0.086	0.3201
Trypanosoma cruzi	cruzipain precursor, putative	0.0029	0.086	0.086
Schistosoma mansoni	cathepsin F (C01 family)	0.0021	0.0274	0.0274
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0029	0.086	0.3201
Onchocerca volvulus		0.0029	0.086	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0153	1	1
Brugia malayi	Cathepsin L-like precursor	0.0029	0.086	0.086
Loa Loa (eye worm)	ctsf protein	0.0029	0.086	0.0603
Echinococcus granulosus	cathepsin b	0.0153	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0029	0.086	0.086
Giardia lamblia	Cathepsin B precursor	0.0054	0.2688	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0029	0.086	0.3201
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0029	0.086	0.3201
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0029	0.086	0.3201
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0153	1	1
Brugia malayi	Cathepsin L-like precursor	0.0029	0.086	0.086
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0029	0.086	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0029	0.086	0.086
Trypanosoma cruzi	cysteine peptidase, putative	0.0029	0.086	0.086
Plasmodium vivax	vivapain-2	0.0029	0.086	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0029	0.086	0.3201
Brugia malayi	Cathepsin L-like precursor	0.0029	0.086	0.086
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0029	0.086	0.3201
Onchocerca volvulus	Cathepsin F homolog	0.0029	0.086	1
Echinococcus granulosus	cathepsin l1	0.0021	0.0274	0.0274
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0029	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0029	0.086	0.3201
Loa Loa (eye worm)	cathepsin B	0.0054	0.2688	0.2482
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0029	0.086	0.3201
Onchocerca volvulus		0.0029	0.086	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0029	0.086	0.3201
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0029	0.086	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0029	0.086	0.086
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0029	0.086	0.3201
Echinococcus granulosus	cathepsin l1	0.0029	0.086	0.086
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0029	0.086	0.3201
Onchocerca volvulus		0.0029	0.086	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0029	0.086	0.3201
Brugia malayi	Cathepsin L-like precursor	0.0021	0.0274	0.0274
Loa Loa (eye worm)	fibroinase	0.0029	0.086	0.0603
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0029	0.086	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0029	0.086	0.3201
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0029	0.086	0.086
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0153	1	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0029	0.086	0.0603
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0153	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0021	0.0274	0.1018
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0029	0.086	0.3201
Onchocerca volvulus	Cathepsin L homolog	0.0029	0.086	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0029	0.086	0.3201
Echinococcus multilocularis	cysteine protease	0.0029	0.086	0.086
Echinococcus granulosus	cathepsin b	0.0153	1	1
Onchocerca volvulus		0.0029	0.086	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0021	0.0274	0.1018
Giardia lamblia	Cathepsin B precursor	0.0054	0.2688	0.5
Giardia lamblia	Cathepsin B precursor	0.0054	0.2688	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0029	0.086	0.3201
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0021	0.0274	0.0274
Loa Loa (eye worm)	cysteine protease	0.0029	0.086	0.0603
Entamoeba histolytica	cysteine proteinase, putative	0.0029	0.086	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0029	0.086	0.086
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0029	0.086	0.0603
Echinococcus multilocularis	sodium channel protein	0.0045	0.2082	0.2082
Entamoeba histolytica	cysteine proteinase, putative	0.0021	0.0274	0.3182
Brugia malayi	Cathepsin L-like precursor	0.0029	0.086	0.086
Onchocerca volvulus		0.0029	0.086	1
Entamoeba histolytica	cysteine proteinase, putative	0.0029	0.086	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0029	0.086	0.3201
Echinococcus granulosus	sodium channel protein	0.0045	0.2082	0.2082
Brugia malayi	Cathepsin L-like precursor	0.0021	0.0274	0.0274
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0054	0.2688	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0029	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0029	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0029	0.086	0.3201
Trypanosoma cruzi	cysteine peptidase, putative	0.0029	0.086	0.086
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0021	0.0274	0.0274
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0029	0.086	0.3201
Echinococcus multilocularis	cathepsin L cysteine protease	0.0029	0.086	0.086
Brugia malayi	cathepsin L-like precursor	0.0021	0.0274	0.0274
Trypanosoma cruzi	cysteine peptidase, putative	0.0029	0.086	0.086
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0029	0.086	0.3201
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0029	0.086	0.3201
Trypanosoma cruzi	cysteine peptidase, putative	0.0029	0.086	0.086
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0153	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 210 nM	BindingDB_Patents: FLIPR or FLIPRTETRA Sodium Dye with KCl Assay. Cells were prepared by plating the recombinant HEK293 cells or other host cells expressing either recombinant or non-recombinant, native, Nav1.7 alpha subunit, alone or in combination with various beta and gamma subunits at a density of 40,000 cells/well into a 96-well black, clear-bottom, PDL-coated plate. The assay can be adapted to 384-well or 1,536-well format, if desired, using proportionately less cells and media. The plate was then incubated in growth media, with or without selective antibiotic, overnight at 37 C. at 5% CO2, 95% humidity, in preparation for the assay. For counter-screens of other voltage-gated sodium channels, the procedure was very similar, though optimal densities of cells, media and subsequent assay components can be fine-tuned for the particular cell line or isoform.The next day, at the start of the assay, the media was flicked from the cells and the wells were washed once with 50 ul/well assay buffer.	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: CHEMBL3684316

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 1977030