TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 338.336 | Formula: C18H15FN4O2
H donors: 1 H acceptors: 4 LogP: 5.01 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CC(=Cc1nc(Nc2ccc(cc2)F)c2c(n1)ccc(c2)[N+](=O)[O-])C
InChi: 1S/C18H15FN4O2/c1-11(2)9-17-21-16-8-7-14(23(24)25)10-15(16)18(22-17)20-13-5-3-12(19)4-6-13/h3-10H,1-2H3,(H,20,21,22)
InChiKey: DVNNRGZDBFVHHT-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
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.001	0.0861	0.118
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0861	0.0861
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.001	0.0861	0.0861
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.7295	0.7295
Loa Loa (eye worm)	hypothetical protein	0.001	0.0861	0.118
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0061	1	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.5532	0.5532
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.001	0.0861	0.118
Loa Loa (eye worm)	hypothetical protein	0.001	0.0861	0.118
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.001	0.0861	0.118
Onchocerca volvulus	Protein ultraspiracle homolog	0.001	0.0861	0.5
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	1	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.7295	0.7295
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	1	0.5
Loa Loa (eye worm)	steroid hormone receptor	0.001	0.0861	0.118
Brugia malayi	nuclear receptor NHR-88	0.001	0.0861	0.118
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.001	0.0861	0.118
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0861	0.0861
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.001	0.0861	0.0861
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.001	0.0861	0.0861
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0861	0.0861
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.001	0.0861	0.0861
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.001	0.0861	0.0861
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.5532	0.5532
Toxoplasma gondii	aldehyde dehydrogenase	0.0061	1	0.5
Brugia malayi	steroid hormone receptor	0.001	0.0861	0.118
Echinococcus multilocularis	FTZ F1 alpha	0.001	0.0861	0.0861
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0861	0.118
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.001	0.0861	0.118
Schistosoma mansoni	retinoic acid receptor RXR	0.001	0.0861	0.0861
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.001	0.0861	0.118
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.001	0.0861	0.118
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.001	0.0861	0.0861
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.7295	0.7295
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0861	0.0861
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.001	0.0861	0.118
Echinococcus granulosus	ecdysone induced protein 78C	0.001	0.0861	0.0861
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.7295	0.7295
Schistosoma mansoni	coup transcription factor	0.001	0.0861	0.0861
Echinococcus granulosus	FTZ F1 alpha	0.001	0.0861	0.0861
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.001	0.0861	0.118
Brugia malayi	nuclear hormone receptor	0.001	0.0861	0.118
Entamoeba histolytica	hypothetical protein	0.0036	0.5532	0.5
Entamoeba histolytica	hypothetical protein	0.0036	0.5532	0.5
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.001	0.0861	0.0861
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.001	0.0861	0.0861
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0861	0.118
Brugia malayi	hypothetical protein	0.0036	0.5532	0.7583
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.7295	0.7295
Brugia malayi	ecdysteroid receptor	0.001	0.0861	0.118
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0861	0.0861
Schistosoma mansoni	RAR-like nuclear receptor	0.001	0.0861	0.0861
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0861	0.118
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.001	0.0861	0.118
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.001	0.0861	0.5
Schistosoma mansoni	aldehyde dehydrogenase	0.0061	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0861	0.118
Echinococcus multilocularis	ecdysone induced protein 78C	0.001	0.0861	0.0861
Schistosoma mansoni	hypothetical protein	0.0036	0.5532	0.5532
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.7295	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.5532	0.5532
Entamoeba histolytica	hypothetical protein	0.0036	0.5532	0.5
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	1	0.5
Brugia malayi	photoreceptor-specific nuclear receptor	0.001	0.0861	0.118
Echinococcus multilocularis	thyroid hormone receptor alpha	0.001	0.0861	0.0861
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0061	1	0.5
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.001	0.0861	0.0861
Onchocerca volvulus		0.001	0.0861	0.5
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.001	0.0861	0.0861
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.7295	0.7295
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.001	0.0861	0.0861
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.001	0.0861	0.0861
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0861	0.118
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.7295	0.7295
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.001	0.0861	0.118
Loa Loa (eye worm)	hypothetical protein	0.001	0.0861	0.118
Loa Loa (eye worm)	hypothetical protein	0.001	0.0861	0.118
Loa Loa (eye worm)	hypothetical protein	0.001	0.0861	0.118
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.001	0.0861	0.0861
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.001	0.0861	0.118
Entamoeba histolytica	hypothetical protein	0.0036	0.5532	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.001	0.0861	0.118
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.001	0.0861	0.118
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0861	0.0861
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.001	0.0861	0.0861
Loa Loa (eye worm)	hypothetical protein	0.001	0.0861	0.118
Schistosoma mansoni	aldehyde dehydrogenase	0.0061	1	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0861	0.118
Brugia malayi	Nuclear hormone receptor-like 1	0.001	0.0861	0.118
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0061	1	0.5
Onchocerca volvulus	Bile acid receptor homolog	0.001	0.0861	0.5
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.001	0.0861	0.0861
Brugia malayi	Steroid receptor seven-up type 2	0.001	0.0861	0.118
Schistosoma mansoni	nuclear hormone receptor	0.001	0.0861	0.0861
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.7295	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0861	0.118
Loa Loa (eye worm)	hypothetical protein	0.001	0.0861	0.118
Schistosoma mansoni	steroid hormone receptor ad4bp	0.001	0.0861	0.0861

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 5.6 microM	Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 infected in human erythrocyte after 48 hrs by flow cytometry	ChEMBL.	19926173
IC50 (ADMET)	= 27 microM	Cytotoxicity against human HepG2 cells after 72 hrs by MTT assay	ChEMBL.	19926173
IC50 (functional)	> 62 microM	Cytotoxicity against human K562 cells after 72 hrs by flow cytometry	ChEMBL.	19926173

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	19926173

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: CHEMBL584775

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1082236