TDR Targets

Basic information

Technical information

TDR Targets ID: 1235770
Name: [2-[[2-[(2,3-dimethylphenyl)amino]-2-oxoethyl ]amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy )-3-methoxyphenyl]prop-2-enoate
MW: 462.443 | Formula: C23H24F2N2O6
H donors: 2 H acceptors: 3 LogP: 4.07 Rotable bonds: 13
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(/C=C/C(=O)OCC(=O)NCC(=O)Nc2cccc(c2C)C)ccc1OC(F)F
InChi: 1S/C23H24F2N2O6/c1-14-5-4-6-17(15(14)2)27-20(28)12-26-21(29)13-32-22(30)10-8-16-7-9-18(33-23(24)25)19(11-16)31-3/h4-11,23H,12-13H2,1-3H3,(H,26,29)(H,27,28)/b10-8+
InChiKey: ODQDXUOTYONPCR-CSKARUKUSA-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

[2-[[2-[(2,3-dimethylphenyl)amino]-2-oxoethyl]amino]-2-oxoethyl] 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
[2-[[2-[(2,3-dimethylphenyl)amino]-2-oxo-ethyl]amino]-2-oxo-ethyl] (E)-3-[4-(difluoromethoxy)-3-methoxy-phenyl]prop-2-enoate
[2-[[2-[(2,3-dimethylphenyl)amino]-2-oxo-ethyl]amino]-2-oxo-ethyl] 3-[4-(difluoromethoxy)-3-methoxy-phenyl]prop-2-enoate
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid [2-[[2-[(2,3-dimethylphenyl)amino]-2-oxoethyl]amino]-2-oxoethyl] ester
3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid [2-[[2-[(2,3-dimethylphenyl)amino]-2-oxoethyl]amino]-2-oxoethyl] ester
3-[4-(difluoromethoxy)-3-methoxy-phenyl]acrylic acid [2-[[2-[(2,3-dimethylphenyl)amino]-2-keto-ethyl]amino]-2-keto-ethyl] ester
(E)-3-[4-(difluoromethoxy)-3-methoxy-phenyl]acrylic acid [2-[[2-[(2,3-dimethylphenyl)amino]-2-keto-ethyl]amino]-2-keto-ethyl] ester
T5409906

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	aldo keto reductase family 1 member B4	0.0231	0.6152	0.7962
Echinococcus granulosus	geminin	0.0197	0.498	0.6416
Trichomonas vaginalis	aldo-keto reductase, putative	0.0231	0.6152	1
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0056	0.0061	0.008
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0162	0.3734	0.3664
Trichomonas vaginalis	aldo-keto reductase, putative	0.0231	0.6152	1
Onchocerca volvulus		0.0231	0.6152	1
Trypanosoma cruzi	aldo/keto reductase, putative	0.0231	0.6152	0.6109
Echinococcus multilocularis	aldo keto reductase	0.0231	0.6152	0.7962
Echinococcus multilocularis	geminin	0.0197	0.498	0.6416
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0342	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0231	0.6152	0.7962
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0231	0.6152	0.7962
Loa Loa (eye worm)	hypothetical protein	0.0276	0.7699	1
Mycobacterium ulcerans	oxidoreductase	0.0231	0.6152	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0231	0.6152	0.7991
Trichomonas vaginalis	aldo-keto reductase, putative	0.0231	0.6152	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0231	0.6152	0.7991
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0231	0.6152	0.7962
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0231	0.6152	0.7962
Trichomonas vaginalis	aldo-keto reductase, putative	0.0231	0.6152	1
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0058	0.0111	0.0111
Trichomonas vaginalis	aldo-keto reductase, putative	0.0067	0.0435	0.0537
Echinococcus granulosus	aldo keto reductase	0.0231	0.6152	0.7962
Loa Loa (eye worm)	glutamate-cysteine ligase modifier subunit	0.0067	0.0435	0.0565
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0231	0.6152	0.6152
Brugia malayi	NADH-dependent xylose reductase	0.0067	0.0435	0.0565
Onchocerca volvulus		0.0231	0.6152	1
Loa Loa (eye worm)	hypothetical protein	0.0231	0.6152	0.7991
Echinococcus granulosus	aldo keto reductase	0.0231	0.6152	0.7962
Entamoeba histolytica	aldose reductase, putative	0.0231	0.6152	1
Loa Loa (eye worm)	oxidoreductase	0.0231	0.6152	0.7991
Plasmodium vivax	aldehyde reductase, putative	0.0067	0.0435	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0231	0.6152	1
Schistosoma mansoni	hypothetical protein	0.0197	0.498	0.8075
Trichomonas vaginalis	aldo-keto reductase, putative	0.0231	0.6152	1
Toxoplasma gondii	aldose reductase, putative	0.0231	0.6152	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0231	0.6152	1
Brugia malayi	hypothetical protein	0.0276	0.7699	1
Onchocerca volvulus		0.0231	0.6152	1
Onchocerca volvulus		0.0231	0.6152	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0231	0.6152	0.7962
Echinococcus multilocularis	aldehyde reductase	0.0164	0.3821	0.4889
Onchocerca volvulus		0.0231	0.6152	1
Trypanosoma brucei	aldo-keto reductase, putative	0.0231	0.6152	0.6109
Echinococcus granulosus	aldehyde reductase	0.0164	0.3821	0.4889
Leishmania major	aldo-keto reductase-like protein	0.0231	0.6152	0.6152
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0231	0.6152	0.6152
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0231	0.6152	0.7962
Loa Loa (eye worm)	oxidoreductase	0.0231	0.6152	0.7991
Leishmania major	prostaglandin f synthase, putative	0.0231	0.6152	0.6152
Entamoeba histolytica	alcohol dehydrogenase, putative	0.0067	0.0435	0.0708
Loa Loa (eye worm)	oxidoreductase	0.0231	0.6152	0.7991
Mycobacterium tuberculosis	Conserved hypothetical protein	0.018	0.437	0.7103
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0231	0.6152	0.7962
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0231	0.6152	0.7962
Echinococcus multilocularis	voltage gated potassium channel subunit	0.0067	0.0435	0.0427
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0231	0.6152	0.7962
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0231	0.6152	0.7962
Mycobacterium tuberculosis	Conserved protein	0.0067	0.0435	0.0708
Echinococcus granulosus	hypothetical protein	0.0231	0.6152	0.7962
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0162	0.3734	0.3734
Onchocerca volvulus		0.0056	0.0061	0.0099
Trichomonas vaginalis	aldo-keto reductase, putative	0.0067	0.0435	0.0537
Trichomonas vaginalis	conserved hypothetical protein	0.0067	0.0435	0.0537
Trichomonas vaginalis	aldo/keto reductase, putative	0.0231	0.6152	1
Mycobacterium leprae	Conserved hypothetical protein	0.0164	0.3821	0.6211
Schistosoma mansoni	hypothetical protein	0.0197	0.498	0.8075
Trypanosoma brucei	aldo/keto reductase, putative	0.0067	0.0435	0.0328
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0231	0.6152	0.7962
Loa Loa (eye worm)	oxidoreductase	0.0231	0.6152	0.7991
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0231	0.6152	0.7991
Echinococcus multilocularis	survival motor neuron protein 1	0.0276	0.7699	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0231	0.6152	0.7962
Trichomonas vaginalis	aldo/keto reductase, putative	0.0231	0.6152	1
Giardia lamblia	Aldose reductase	0.0231	0.6152	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0231	0.6152	1
Trypanosoma cruzi	aldo/keto reductase, putative	0.0067	0.0435	0.0328
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0231	0.6152	1
Entamoeba histolytica	aldose reductase, putative	0.0231	0.6152	1
Echinococcus granulosus	aldo keto reductase	0.0231	0.6152	0.7962
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0231	0.6152	0.7991
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0342	1	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0059	0.0143	0.0032
Schistosoma mansoni	aldo-keto reductase	0.0231	0.6152	1
Mycobacterium ulcerans	hypothetical protein	0.018	0.437	0.7103
Trichomonas vaginalis	aldo-keto reductase, putative	0.0067	0.0435	0.0537
Echinococcus multilocularis	aldo keto reductase	0.0231	0.6152	0.7962
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0231	0.6152	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0231	0.6152	0.7962
Plasmodium vivax	oxidoreductase, aldo/keto reductase domain containing protein	0.0067	0.0435	0.5
Toxoplasma gondii	aldo-keto reductase	0.0067	0.0435	0.0673
Mycobacterium ulcerans	hypothetical protein	0.0067	0.0435	0.0708
Giardia lamblia	Aldose reductase	0.0231	0.6152	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0231	0.6152	0.7962
Onchocerca volvulus		0.0231	0.6152	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0231	0.6152	0.7962
Toxoplasma gondii	oxidoreductase, aldo/keto reductase family protein	0.0067	0.0435	0.0673
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0231	0.6152	0.7962
Trypanosoma brucei	prostaglandin f synthase	0.0231	0.6152	0.6109
Entamoeba histolytica	alcohol dehydrogenase, putative	0.0067	0.0435	0.0708
Echinococcus granulosus	survival motor neuron protein 1	0.0276	0.7699	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0231	0.6152	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0231	0.6152	0.7962
Trichomonas vaginalis	aldo-keto reductase, putative	0.0231	0.6152	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0231	0.6152	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0231	0.6152	1
Brugia malayi	glutamate-cysteine ligase modifier subunit	0.0067	0.0435	0.0565
Echinococcus multilocularis	aldo keto reductase	0.0231	0.6152	0.7962
Schistosoma mansoni	aldo-keto reductase	0.0231	0.6152	1
Trypanosoma cruzi	aldo-keto reductase	0.0231	0.6152	0.6109
Schistosoma mansoni	serine/threonine protein kinase	0.0058	0.0111	0.0082
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0058	0.0111	0.0111
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0058	0.0111	0.0144
Echinococcus granulosus	aldo keto reductase family 1, member B4	0.0067	0.0435	0.0427
Mycobacterium leprae	Possible oxidoreductase	0.0067	0.0435	0.0708
Loa Loa (eye worm)	oxidoreductase	0.0231	0.6152	0.7991
Onchocerca volvulus		0.0067	0.0435	0.0708
Entamoeba histolytica	aldose reductase, putative	0.0231	0.6152	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0162	0.3734	0.3664
Schistosoma mansoni	pol-related	0.0231	0.6152	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0231	0.6152	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0231	0.6152	0.7962
Trichomonas vaginalis	aldo-keto reductase, putative	0.0231	0.6152	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0342	1	1
Toxoplasma gondii	aldo/keto reductase family oxidoreductase	0.0067	0.0435	0.0673
Trichomonas vaginalis	alcohol dehydrogenase, putative	0.0067	0.0435	0.0537
Leishmania major	aldo/keto reductase, putative,aldo/keto reductase family-like protein	0.0067	0.0435	0.0435
Schistosoma mansoni	potassium channel beta	0.0067	0.0435	0.0614
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0058	0.0111	0.0144
Echinococcus multilocularis	aldo keto reductase	0.0231	0.6152	0.7962
Plasmodium falciparum	aldo-keto reductase, putative	0.0067	0.0435	0.5
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0231	0.6152	1
Brugia malayi	MAP kinase sur-1	0.0058	0.0111	0.0144
Trichomonas vaginalis	aldo-keto reductase, putative	0.0231	0.6152	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0231	0.6152	0.7962
Plasmodium falciparum	aldehyde reductase, putative	0.0067	0.0435	0.5
Echinococcus granulosus	voltage gated potassium channel subunit	0.0067	0.0435	0.0427

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	18.526 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	18.526 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1314692

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1235770