TDR Targets

Basic information

Technical information

TDR Targets ID: 1433884
Name: methyl 3-(2-chloro-6-fluorophenyl)-5-(1-dimet hylamino-4-ethoxy-3,4-dioxobut-1-en-2-yl)-1,2 -oxazole-4-carboxylate
MW: 424.807 | Formula: C19H18ClFN2O6
H donors: 0 H acceptors: 4 LogP: 3.09 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)C(=O)/C(=C\N(C)C)/c1onc(c1C(=O)OC)c1c(F)cccc1Cl
InChi: 1S/C19H18ClFN2O6/c1-5-28-19(26)16(24)10(9-23(2)3)17-14(18(25)27-4)15(22-29-17)13-11(20)7-6-8-12(13)21/h6-9H,5H2,1-4H3/b10-9+
InChiKey: QDHWUSVTPZHUDS-MDZDMXLPSA-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

methyl 3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-dimethylamino-4-ethoxy-3,4-dioxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate
methyl 3-(2-chloro-6-fluoro-phenyl)-5-[1-(dimethylaminomethylene)-3-ethoxy-2,3-dioxo-propyl]isoxazole-4-carboxylate
methyl 3-(2-chloro-6-fluoro-phenyl)-5-[(1Z)-1-(dimethylaminomethylene)-3-ethoxy-2,3-dioxo-propyl]isoxazole-4-carboxylate
3-(2-chloro-6-fluorophenyl)-5-[(1Z)-1-(dimethylaminomethylene)-3-ethoxy-2,3-dioxopropyl]-4-isoxazolecarboxylic acid methyl ester
3-(2-chloro-6-fluorophenyl)-5-[1-(dimethylaminomethylene)-3-ethoxy-2,3-dioxopropyl]-4-isoxazolecarboxylic acid methyl ester
3-(2-chloro-6-fluoro-phenyl)-5-[(Z)-2-dimethylamino-1-(2-ethoxy-2-keto-acetyl)vinyl]isoxazole-4-carboxylic acid methyl ester
3-(2-chloro-6-fluoro-phenyl)-5-[2-dimethylamino-1-(2-ethoxy-2-keto-acetyl)vinyl]isoxazole-4-carboxylic acid methyl ester
methyl 3-(2-chloro-6-fluoro-phenyl)-5-[(Z)-1-dimethylamino-4-ethoxy-3,4-dioxo-but-1-en-2-yl]-1,2-oxazole-4-carboxylate
methyl 3-(2-chloro-6-fluoro-phenyl)-5-(1-dimethylamino-4-ethoxy-3,4-dioxo-but-1-en-2-yl)-1,2-oxazole-4-carboxylate
SMR000170031
methyl 3-(2-chloro-6-fluorophenyl)-5-[2-(dimethylamino)-1-(2-ethoxy-2-oxoacetyl)vinyl]-4-isoxazolecarboxylate
6L-044
MLS000325933

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	hydroxyprostaglandin dehydrogenase 15-(NAD)	Starlite/ChEMBL	No references
Homo sapiens	ataxin 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Plasmodium falciparum	steroid dehydrogenase, putative	hydroxyprostaglandin dehydrogenase 15-(NAD)	266 aa	216 aa	22.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0101	0.1246	0.1246
Brugia malayi	Carboxylesterase family protein	0.0101	0.1246	0.1246
Echinococcus multilocularis	carboxylesterase 5A	0.06	1	1
Brugia malayi	Carboxylesterase family protein	0.0101	0.1246	0.1246
Loa Loa (eye worm)	carboxylesterase	0.0101	0.1246	0.1246
Echinococcus granulosus	acetylcholinesterase	0.06	1	1
Loa Loa (eye worm)	hypothetical protein	0.0101	0.1246	0.1246
Toxoplasma gondii	LsmAD domain-containing protein	0.003	0	0.5
Echinococcus granulosus	acetylcholinesterase	0.06	1	1
Loa Loa (eye worm)	carboxylesterase	0.06	1	1
Loa Loa (eye worm)	hypothetical protein	0.06	1	1
Loa Loa (eye worm)	hypothetical protein	0.0101	0.1246	0.1246
Onchocerca volvulus		0.0101	0.1246	0.5
Plasmodium vivax	ataxin-2 like protein, putative	0.003	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0101	0.1246	0.1246
Echinococcus multilocularis	acetylcholinesterase	0.06	1	1
Onchocerca volvulus		0.0101	0.1246	0.5
Loa Loa (eye worm)	acetylcholinesterase 1	0.06	1	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0101	0.1246	0.5
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0	0.5
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0101	0.1246	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.06	1	1
Trypanosoma brucei	PAB1-binding protein , putative	0.003	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0101	0.1246	0.1246
Echinococcus granulosus	carboxylesterase 5A	0.06	1	1
Echinococcus multilocularis	acetylcholinesterase	0.06	1	1
Trichomonas vaginalis	spcc417.12 protein, putative	0.0101	0.1246	0.5
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0	0.5
Onchocerca volvulus		0.0101	0.1246	0.5
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0	0.5
Loa Loa (eye worm)	carboxylesterase	0.0101	0.1246	0.1246
Onchocerca volvulus		0.0101	0.1246	0.5
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0101	0.1246	0.5
Brugia malayi	Carboxylesterase family protein	0.0101	0.1246	0.1246
Brugia malayi	hypothetical protein	0.0101	0.1246	0.1246
Loa Loa (eye worm)	hypothetical protein	0.06	1	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0101	0.1246	0.1246
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0101	0.1246	0.5
Brugia malayi	Carboxylesterase family protein	0.06	1	1
Leishmania major	hypothetical protein, conserved	0.003	0	0.5
Brugia malayi	Carboxylesterase family protein	0.0101	0.1246	0.1246
Loa Loa (eye worm)	hypothetical protein	0.0101	0.1246	0.1246
Mycobacterium ulcerans	carboxylesterase, LipT	0.0101	0.1246	0.5
Onchocerca volvulus		0.0101	0.1246	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1.8526 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)	= 10 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]	ChEMBL.	No reference
Potency (functional)	10 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	ChEMBL.	No reference
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	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: CHEMBL1576035

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 1433884