TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 395.211 | Formula: C12H9F7N5NaO+
H donors: 2 H acceptors: 4 LogP: 2.45 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(C(C(C(F)(F)F)(F)F)(F)F)Nc1ccc(cc1)Cc1n[nH]nn1.[NaH+]
InChi: 1S/C12H8F7N5O.Na/c13-10(14,11(15,16)12(17,18)19)9(25)20-7-3-1-6(2-4-7)5-8-21-23-24-22-8;/h1-4H,5H2,(H,20,25)(H,21,22,23,24);/q;+1
InChiKey: WMRPNSUEYBNYNA-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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	Protein kinase C, brain isozyme	0.3439	0.9097	0.9085
Echinococcus granulosus	protein kinase c epsilon type	0.3697	1	1
Loa Loa (eye worm)	hypothetical protein	0.24	0.5457	0.5434
Schistosoma mansoni	serine/threonine protein kinase	0.3697	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.3439	0.9097	0.9085
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0877	0.0128	0.0077
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.3697	1	1
Loa Loa (eye worm)	hypothetical protein	0.1851	0.3535	0.3502
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0877	0.0128	0.0077
Trichomonas vaginalis	AGC family protein kinase	0.0877	0.0128	1
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0877	0.0128	0.0077
Loa Loa (eye worm)	hypothetical protein	0.2465	0.5686	0.5664
Loa Loa (eye worm)	hypothetical protein	0.3277	0.8528	0.852
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0877	0.0128	0.0077
Brugia malayi	Protein kinase domain containing protein	0.0877	0.0128	0.0128
Echinococcus multilocularis	serine:threonine protein kinase N2	0.2986	0.7509	0.7477
Trichomonas vaginalis	AGC family protein kinase	0.0877	0.0128	1
Echinococcus granulosus	serine:threonine protein kinase N2	0.2136	0.4533	0.4462
Trichomonas vaginalis	AGC family protein kinase	0.0877	0.0128	1
Loa Loa (eye worm)	hypothetical protein	0.24	0.5457	0.5434
Loa Loa (eye worm)	hypothetical protein	0.3014	0.7608	0.7596
Brugia malayi	Hr1 repeat family protein	0.0877	0.0128	0.0128
Trichomonas vaginalis	AGC family protein kinase	0.0877	0.0128	1
Trichomonas vaginalis	AGC family protein kinase	0.0877	0.0128	1
Echinococcus granulosus	protein kinase c iota type	0.1691	0.2976	0.2885
Brugia malayi	Protein kinase domain containing protein	0.0877	0.0128	0.0128
Toxoplasma gondii	AGC kinase	0.0877	0.0128	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0877	0.0128	1
Onchocerca volvulus		0.24	0.5457	0.5
Echinococcus granulosus	Protein kinase C brain isozyme	0.3439	0.9097	0.9085
Trichomonas vaginalis	AGC family protein kinase	0.0877	0.0128	1
Loa Loa (eye worm)	hypothetical protein	0.24	0.5457	0.5434
Trichomonas vaginalis	AGC family protein kinase	0.0877	0.0128	1
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0877	0.0128	0.0077
Echinococcus multilocularis	protein kinase c iota type	0.1691	0.2976	0.2885
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.1851	0.3535	0.3452
Echinococcus granulosus	protein kinase C gamma type	0.2825	0.6946	0.6907
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0877	0.0128	0.5
Echinococcus granulosus	RNA directed DNA polymerase	0.1851	0.3535	0.3452
Echinococcus multilocularis	serine threonine protein kinase	0.2825	0.6946	0.6907
Trichomonas vaginalis	AGC family protein kinase	0.0877	0.0128	1
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.1975	0.397	0.3939
Brugia malayi	Protein kinase domain containing protein	0.0877	0.0128	0.0128
Trichomonas vaginalis	AGC family protein kinase	0.0877	0.0128	1
Brugia malayi	p70 ribosomal S6 kinase beta	0.0877	0.0128	0.0128
Schistosoma mansoni	serine/threonine protein kinase	0.3439	0.9097	0.9085
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0877	0.0128	0.0077
Trichomonas vaginalis	AGC family protein kinase	0.0877	0.0128	1
Echinococcus multilocularis	protein kinase c epsilon type	0.3697	1	1
Schistosoma mansoni	atypical protein kinase C	0.1705	0.3027	0.2937
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0877	0.0128	0.0077
Echinococcus multilocularis	RNA directed DNA polymerase	0.1851	0.3535	0.3452
Brugia malayi	Protein kinase c protein 2	0.2589	0.6121	0.6121
Entamoeba histolytica	PH domain containing protein kinase, putative	0.2136	0.4533	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 67 %	Percent plasma glucose concentration of drug treated mice (ob/ob) relative to vehicle control animals was determined at the dose of 40 mg/kg	ChEMBL.	1548684

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: 391658

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 305635