TDR Targets

Basic information

Technical information

TDR Targets ID: 336002
Name: (E)-1-(2-fluoro-4-methoxyphenyl)-3-[2-(4-meth ylpiperazin-1-yl)-5-[4-(trifluoromethyl)pheny l]phenyl]prop-2-en-1-one
MW: 498.512 | Formula: C28H26F4N2O2
H donors: 0 H acceptors: 1 LogP: 6.21 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(c(c1)F)C(=O)/C=C/c1cc(ccc1N1CCN(CC1)C)c1ccc(cc1)C(F)(F)F
InChi: 1S/C28H26F4N2O2/c1-33-13-15-34(16-14-33)26-11-5-20(19-3-7-22(8-4-19)28(30,31)32)17-21(26)6-12-27(35)24-10-9-23(36-2)18-25(24)29/h3-12,17-18H,13-16H2,1-2H3/b12-6+
InChiKey: XPFCAOYVNCVJNM-WUXMJOGZSA-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

(E)-1-(2-fluoro-4-methoxy-phenyl)-3-[2-(4-methylpiperazin-1-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]prop-2-en-1-one
(E)-1-(2-fluoro-4-methoxyphenyl)-3-[2-(4-methyl-1-piperazinyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-2-propen-1-one
(E)-1-(2-fluoro-4-methoxy-phenyl)-3-[2-(4-methylpiperazino)-5-[4-(trifluoromethyl)phenyl]phenyl]prop-2-en-1-one
(E)-1-(2-fluoro-4-methoxyphenyl)-3-[2-(4-methyl-1-piperazinyl)-5-[4-(trifluoromethyl)phenyl]phenyl]prop-2-en-1-one

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 granulosus	uridine phosphorylase 1	0.0138	0.1472	0.1472
Mycobacterium ulcerans	bifunctional Mta/Sah nucleosidase Mtn	0.0138	0.1472	0.0866
Loa Loa (eye worm)	hypothetical protein	0.053	0.7773	1
Trichomonas vaginalis	purine nucleoside phosphorylase I, putative	0.0668	1	1
Brugia malayi	hypothetical protein	0.0242	0.315	0.315
Loa Loa (eye worm)	hypothetical protein	0.0242	0.315	0.4052
Treponema pallidum	uridine phosphorylase (udp)	0.0138	0.1472	1
Echinococcus multilocularis	uridine phosphorylase 1	0.0138	0.1472	0.1472
Trypanosoma brucei	methylthioadenosine phosphorylase, putative	0.0138	0.1472	0.5
Mycobacterium ulcerans	aerobic-type carbon monoxide dehydrogenase subunit CoxM_2	0.0183	0.2192	0.1637
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0138	0.1472	0.5
Brugia malayi	uridine phosphorylase family protein	0.0138	0.1472	0.1472
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0668	1	1
Schistosoma mansoni	purine nucleoside phosphorylase	0.0668	1	1
Chlamydia trachomatis	AMP nucleosidase	0.0138	0.1472	0.5
Echinococcus granulosus	purine nucleoside phosphorylase	0.0668	1	1
Trypanosoma brucei	uridine phosphorylase	0.0138	0.1472	0.5
Echinococcus granulosus	methylthioadenosine phosphorylase	0.0138	0.1472	0.1472
Brugia malayi	MTAP	0.0138	0.1472	0.1472
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0138	0.1472	0.1472
Leishmania major	methylthioadenosine phosphorylase, putative	0.0138	0.1472	0.5
Toxoplasma gondii	phosphorylase family protein	0.0138	0.1472	0.5
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0138	0.1472	0.0617
Plasmodium falciparum	purine nucleoside phosphorylase	0.0138	0.1472	0.5
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0668	1	1
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0668	1	1
Entamoeba histolytica	MTA/SAH nucleosidase, putative	0.0138	0.1472	0.5
Entamoeba histolytica	hypothetical protein	0.0138	0.1472	0.5
Mycobacterium tuberculosis	Probable carbon monoxyde dehydrogenase (large chain)	0.0256	0.336	0.2695
Trichomonas vaginalis	xanthine dehydrogenase, putative	0.0542	0.7974	0.7624
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0138	0.1472	0.5
Mycobacterium ulcerans	carbon monoxyde dehydrogenase small chain CoxS	0.0103	0.0911	0.0265
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0668	1	1
Mycobacterium tuberculosis	Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP)	0.0668	1	1
Leishmania major	nucleoside phosphorylase-like protein	0.0138	0.1472	0.5
Echinococcus granulosus	purine nucleoside phosphorylase	0.0668	1	1
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0138	0.1472	0.1472
Mycobacterium tuberculosis	Probable carbon monoxyde dehydrogenase (medium chain)	0.0183	0.2192	0.1409
Plasmodium vivax	purine nucleoside phosphorylase, putative	0.0138	0.1472	0.5
Mycobacterium tuberculosis	Probable bifunctional MTA/SAH nucleosidase Mtn: 5'-methylthioadenosine nucleosidase (methylthioadenosine methylthioribohydrolase	0.0138	0.1472	0.0617
Toxoplasma gondii	phosphorylase family protein	0.0138	0.1472	0.5
Trichomonas vaginalis	aldehyde oxidase, putative	0.0542	0.7974	0.7624
Mycobacterium leprae	Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP)	0.0668	1	1
Trichomonas vaginalis	xanthine dehydrogenase, putative	0.0542	0.7974	0.7624
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0668	1	1
Schistosoma mansoni	purine nucleoside phosphorylase	0.0668	1	1
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0138	0.1472	0.5
Schistosoma mansoni	uridine phosphorylase	0.0138	0.1472	0.1472
Trypanosoma cruzi	methylthioadenosine phosphorylase, putative	0.0138	0.1472	0.5
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0668	1	1
Mycobacterium tuberculosis	Hypothetical protein	0.0138	0.1472	0.0617
Echinococcus granulosus	purine nucleoside phosphorylase	0.0668	1	1
Mycobacterium ulcerans	carbon monoxyde dehydrogenase large chain CoxL	0.0161	0.1832	0.1252
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0049	0.0041	0.0041
Schistosoma mansoni	survival motor neuron protein	0.0049	0.0041	0.0041
Echinococcus multilocularis	purine nucleoside phosphorylase	0.053	0.7773	0.7773
Echinococcus granulosus	purine nucleoside phosphorylase	0.0668	1	1
Treponema pallidum	pfs protein (pfs)	0.0138	0.1472	1
Mycobacterium ulcerans	5'-methylthioadenosine phosphorylase	0.0138	0.1472	0.0866
Loa Loa (eye worm)	S-methyl-5'-thioadenosine phosphorylase MTAP	0.0138	0.1472	0.1893
Toxoplasma gondii	Purine nucleoside phosphorylase	0.0138	0.1472	0.5
Treponema pallidum	purine nucleoside phosphorylase (deoD)	0.0138	0.1472	1
Mycobacterium ulcerans	carbon monoxide dehydrogenase	0.0359	0.5027	0.4673
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0138	0.1472	0.5
Mycobacterium ulcerans	carbon monoxyde dehydrogenase small chain CoxS	0.0103	0.0911	0.0265
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0138	0.1472	0.5
Mycobacterium ulcerans	carbon monoxyde dehydrogenase large chain CoxL	0.0256	0.336	0.2888
Echinococcus granulosus	purine nucleoside phosphorylase	0.0668	1	1
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0138	0.1472	0.5
Onchocerca volvulus	Purine nucleoside phosphorylase homolog	0.0668	1	1
Echinococcus multilocularis	methylthioadenosine phosphorylase	0.0138	0.1472	0.1472
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0138	0.1472	0.1472
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0138	0.1472	0.5
Mycobacterium ulcerans	purine nucleoside phosphorylase	0.0668	1	1
Giardia lamblia	Purine nucleoside phosphorylase lateral transfer candidate	0.0668	1	1
Echinococcus multilocularis	survival motor neuron protein 1	0.0242	0.315	0.315
Schistosoma mansoni	uridine phosphorylase	0.0138	0.1472	0.1472
Echinococcus granulosus	inosine guanosine and xanthosine phosphorylase	0.053	0.7773	0.7773
Echinococcus granulosus	purine nucleoside phosphorylase	0.0668	1	1
Loa Loa (eye worm)	uridine phosphorylase	0.0138	0.1472	0.1893
Mycobacterium ulcerans	carbon monoxyde dehydrogenase medium chain CoxM	0.0183	0.2192	0.1637
Mycobacterium ulcerans	aerobic-type carbon monoxide dehydrogenase subunit CoxL_2	0.0256	0.336	0.2888
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0138	0.1472	0.5
Echinococcus multilocularis	purine nucleoside phosphorylase	0.053	0.7773	0.7773
Echinococcus granulosus	purine nucleoside phosphorylase	0.0668	1	1
Echinococcus granulosus	purine nucleoside phosphorylase	0.0668	1	1
Treponema pallidum	quinoline 2-oxidoreductase	0.0086	0.0631	0.2054
Trypanosoma cruzi	methylthioadenosine phosphorylase, putative	0.0138	0.1472	0.5
Echinococcus granulosus	survival motor neuron protein 1	0.0242	0.315	0.315
Treponema pallidum	hypothetical protein	0.0088	0.0664	0.2366
Schistosoma mansoni	hypothetical protein	0.0049	0.0041	0.0041

Activities

Activity type	Assay description	Source	Reference
MIC (functional)	Minimum inhibitory concentration against Staphylococusaureus ATCC33591 (resistant to methicillin); NA=not active	ChEMBL.	15801857
MIC (functional)	Minimum inhibitory concentration against Enterococcus faecium 17501 (vancomycin-resistant clinical isolate); NA=not active	ChEMBL.	15801857
MIC (functional)	Minimum inhibitory concentration against Enterococcus faecium ATCC292121; NA=not active	ChEMBL.	15801857

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: CHEMBL364305
PubChem: 10051620

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 336002