TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 402.334 | Formula: C19H16F6N2O
H donors: 1 H acceptors: 1 LogP: 4.87 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CCCC1(c2ccc(cc2)F)N(CC(F)(F)F)C(=O)Nc2c1c(F)c(cc2)F
InChi: 1S/C19H16F6N2O/c1-2-9-18(11-3-5-12(20)6-4-11)15-14(8-7-13(21)16(15)22)26-17(28)27(18)10-19(23,24)25/h3-8H,2,9-10H2,1H3,(H,26,28)
InChiKey: IQVUPZJBPVTVJH-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
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0603	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.1014	0.0453
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0603	1
Echinococcus granulosus	cpg binding protein	0.0032	0.4722	0.6015
Plasmodium falciparum	zinc finger protein, putative	0.0004	0.0064	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0603	1
Schistosoma mansoni	cpg binding protein	0.003	0.4439	0.4403
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0603	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.7379	0.7362
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0603	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0603	1
Trypanosoma cruzi	ISWI complex protein	0.0003	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0603	1
Schistosoma mansoni	cpg binding protein	0.0032	0.4722	0.4688
Onchocerca volvulus		0.003	0.4439	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0603	1
Trichomonas vaginalis	hypothetical protein	0.0004	0.0082	0.1363
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0603	1
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0004	0.0082	0.1363
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.1014	0.0453
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.7379	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.7379	0.7362
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0603	1
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0057	0.8876	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0603	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.7379	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0008	0.0711	0.0651
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0603	1
Echinococcus multilocularis	cpg binding protein	0.0032	0.4722	0.6015
Trichomonas vaginalis	conserved hypothetical protein	0.0004	0.0082	0.1363
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0603	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0603	1
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0603	1
Entamoeba histolytica	hypothetical protein	0.0004	0.0064	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.7379	0.7362
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0004	0.0191	0.0127
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0048	0.7379	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.7379	1
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.0603	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.7379	1
Schistosoma mansoni	cpg binding protein	0.0032	0.4722	0.4688
Loa Loa (eye worm)	CXXC zinc finger family protein	0.003	0.4439	0.5381
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0048	0.7379	1
Trypanosoma brucei	ISWI complex protein	0.0003	0	0.5
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.0603	1
Trichomonas vaginalis	helicase, putative	0.0007	0.0603	1
Brugia malayi	CXXC zinc finger family protein	0.003	0.4439	0.5396

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 290 nM	Antagonist activity at Cav3.3 alpha1i by depolarized FLIPR assay	ChEMBL.	20673719
Inhibition (binding)	= 73 %	Inhibition of PXR activation at 10 uM	ChEMBL.	20673719

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: CHEMBL1223531

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 1166179