TDR Targets

Basic information

Technical information

TDR Targets ID: 1814132
Name: (E)-1-(3,4-difluorophenyl)-3-(2,4-dimethoxyph enyl)prop-2-en-1-one
MW: 304.288 | Formula: C17H14F2O3
H donors: 0 H acceptors: 1 LogP: 3.83 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(c(c1)OC)/C=C/C(=O)c1ccc(c(c1)F)F
InChi: 1S/C17H14F2O3/c1-21-13-6-3-11(17(10-13)22-2)5-8-16(20)12-4-7-14(18)15(19)9-12/h3-10H,1-2H3/b8-5+
InChiKey: HQVRWJVLJXKWTD-VMPITWQZSA-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

ZINC07712433

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Plasmodium falciparum	cysteine proteinase falcipain 1	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Plasmodium vivax	unspecified product	Get druggable targets OG5_141501	All targets in OG5_141501
Plasmodium yoelii	cysteine proteinase precursor	Get druggable targets OG5_141501	All targets in OG5_141501
Plasmodium vivax	unspecified product	Get druggable targets OG5_141501	All targets in OG5_141501
Plasmodium vivax	vivapain-1	Get druggable targets OG5_141501	All targets in OG5_141501
Plasmodium berghei	berghepain-1	Get druggable targets OG5_141501	All targets in OG5_141501
Plasmodium falciparum	cysteine proteinase falcipain 1	Get druggable targets OG5_141501	All targets in OG5_141501
Plasmodium knowlesi	knowpain-1	Get druggable targets OG5_141501	All targets in OG5_141501

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Toxoplasma gondii	cathepsin B	cysteine proteinase falcipain 1	569 aa	516 aa	20.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.0084	0.0098
Brugia malayi	hypothetical protein	0.0174	0.0649	0.0796
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.228	1	1
Trypanosoma cruzi	extracellular receptor, putative	0.0174	0.0649	0.5
Loa Loa (eye worm)	hypothetical protein	0.0301	0.121	0.1206
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.0138	0.0145
Loa Loa (eye worm)	hypothetical protein	0.0174	0.0649	0.0644
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.1551	0.6765	0.6763
Onchocerca volvulus		0.0174	0.0649	0.5342
Plasmodium vivax	unspecified product	0.0134	0.0471	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0074	0.0069
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0059	0.0138	0.0134
Echinococcus granulosus	GPCR family 3 C terminal	0.0301	0.121	0.121
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.1678	0.7326	0.9045
Echinococcus granulosus	glutamate receptor 2	0.0174	0.0649	0.0649
Loa Loa (eye worm)	hypothetical protein	0.0174	0.0649	0.0644
Brugia malayi	Pre-SET motif family protein	0.0203	0.0776	0.0953
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0074	0.0085
Brugia malayi	Metabotropic glutamate receptor precursor.	0.1852	0.81	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0074	0.0075
Echinococcus multilocularis	glutamate receptor 2	0.0174	0.0649	0.0644
Echinococcus granulosus	glutamate receptor 2	0.0174	0.0649	0.0649
Echinococcus granulosus	tyrosine kinase	0.0174	0.0649	0.0649
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0059	0.0138	0.0138
Brugia malayi	Guanylyl cyclase protein 23	0.0174	0.0649	0.0796
Loa Loa (eye worm)	metabotropic GABA-B receptor subtype 2	0.0475	0.1984	0.198
Onchocerca volvulus		0.0174	0.0649	0.5342
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0174	0.0649	0.0644
Brugia malayi	Receptor family ligand binding region containing protein	0.0475	0.1984	0.2445
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0074	0.0074
Echinococcus granulosus	atrial natriuretic peptide receptor	0.0174	0.0649	0.0649
Loa Loa (eye worm)	hypothetical protein	0.0174	0.0649	0.0644
Loa Loa (eye worm)	hypothetical protein	0.0174	0.0649	0.0644
Brugia malayi	Receptor family ligand binding region containing protein	0.0174	0.0649	0.0796
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0174	0.0649	0.0649
Schistosoma mansoni	glutamate receptor NMDA	0.0174	0.0649	0.0698
Plasmodium vivax	vivapain-1	0.0134	0.0471	1
Loa Loa (eye worm)	metabotropic glutamate receptor 8	0.0174	0.0649	0.0644
Onchocerca volvulus	Atrial natriuretic peptide receptor 3 homolog	0.0174	0.0649	0.5342
Echinococcus multilocularis	receptor type guanylyl cyclase	0.0174	0.0649	0.0644
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0074	0.0074
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.0138	0.0145
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0174	0.0649	0.0649
Brugia malayi	hypothetical protein	0.023	0.0899	0.1105
Loa Loa (eye worm)	hypothetical protein	0.0475	0.1984	0.198
Echinococcus multilocularis	GPCR, family 3, C terminal	0.0301	0.121	0.1206
Loa Loa (eye worm)	transcription factor SMAD2	0.0116	0.0392	0.0388
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0174	0.0649	0.0644
Entamoeba histolytica	hypothetical protein	0.0174	0.0649	0.5
Echinococcus multilocularis	glutamate receptor 2	0.0174	0.0649	0.0644
Onchocerca volvulus		0.0047	0.0084	0.066
Echinococcus multilocularis	tyrosine kinase	0.0174	0.0649	0.0644
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0174	0.0649	0.0649
Echinococcus multilocularis	survival motor neuron protein 1	0.023	0.0899	0.0895
Onchocerca volvulus		0.0231	0.0901	0.7432
Echinococcus granulosus	histone lysine methyltransferase setb	0.0029	0.0005	0.0005
Plasmodium falciparum	cysteine proteinase falcipain 1	0.0134	0.0471	0.5
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0174	0.0649	0.0644
Plasmodium vivax	unspecified product	0.0125	0.0432	0.9152
Echinococcus granulosus	nmda type glutamate receptor	0.0174	0.0649	0.0649
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.0475	0.1984	0.198
Loa Loa (eye worm)	glutamate receptor	0.1852	0.81	0.8099
Echinococcus multilocularis	atrial natriuretic peptide receptor	0.0174	0.0649	0.0644
Loa Loa (eye worm)	hypothetical protein	0.228	1	1
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0174	0.0649	0.0644
Leishmania major	extracellular receptor, putative	0.0174	0.0649	1
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0174	0.0649	0.0796
Brugia malayi	metabotropic glutamate receptor type 2	0.0903	0.3884	0.4792
Loa Loa (eye worm)	MH2 domain-containing protein	0.0116	0.0392	0.0388
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.0138	0.5
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0174	0.0649	0.0644
Echinococcus granulosus	survival motor neuron protein 1	0.023	0.0899	0.0899
Schistosoma mansoni	protein kinase	0.0174	0.0649	0.0698
Schistosoma mansoni	survival motor neuron protein	0.0047	0.0084	0.0086
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0301	0.121	0.1489
Schistosoma mansoni	metabotropic glutamate receptor	0.1551	0.6765	0.733
Loa Loa (eye worm)	glutamate receptor	0.0728	0.3111	0.3108
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0074	0.0075
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0174	0.0649	0.0644
Loa Loa (eye worm)	hypothetical protein	0.0174	0.0649	0.0644
Onchocerca volvulus	Poor gastrulation protein homolog	0.0301	0.121	1
Trichomonas vaginalis	set domain proteins, putative	0.0231	0.0901	0.5
Toxoplasma gondii	aldehyde dehydrogenase	0.0059	0.0138	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.0138	0.5
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0174	0.0649	0.0649
Schistosoma mansoni	tyrosine kinase	0.0174	0.0649	0.0698
Brugia malayi	MH2 domain containing protein	0.0116	0.0392	0.0479
Schistosoma mansoni	tyrosine kinase	0.0174	0.0649	0.0698
Onchocerca volvulus	Metabotropic glutamate receptor homolog	0.0301	0.121	1
Loa Loa (eye worm)	hypothetical protein	0.023	0.0899	0.0895
Loa Loa (eye worm)	hypothetical protein	0.0174	0.0649	0.0644
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0203	0.0776	0.0772
Echinococcus granulosus	receptor type guanylyl cyclase	0.0174	0.0649	0.0649
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0074	0.0075
Echinococcus multilocularis	nmda type glutamate receptor	0.0174	0.0649	0.0644
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.0138	0.5
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0059	0.0138	0.5
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.2106	0.9227	1
Schistosoma mansoni	metabotropic glutamate receptor	0.0903	0.3884	0.4207
Schistosoma mansoni	hypothetical protein	0.0301	0.121	0.1307
Echinococcus granulosus	metabotropic glutamate receptor 2	0.1551	0.6765	0.6765
Loa Loa (eye worm)	hypothetical protein	0.0174	0.0649	0.0644
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0074	0.0069
Schistosoma mansoni	hypothetical protein	0.0047	0.0084	0.0086
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0174	0.0649	0.0644
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0074	0.0069

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 5.68	Inhibition of Plasmodium falciparum W2 cysteine protease	ChEMBL.	No reference
IC50 (binding)	= 2.09 uM	Inhibition of Plasmodium falciparum W2 cysteine protease	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: CHEMBL2237698

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 1814132