TDR Targets

Basic information

Technical information

TDR Targets ID: 1348137
Name: [2-(4-methoxyphenyl)-2-oxoethyl] 1-(4-ethoxyp henyl)-5-oxopyrrolidine-3-carboxylate
MW: 397.421 | Formula: C22H23NO6
H donors: 0 H acceptors: 3 LogP: 2.57 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CCOc1ccc(cc1)N1CC(CC1=O)C(=O)OCC(=O)c1ccc(cc1)OC
InChi: 1S/C22H23NO6/c1-3-28-19-10-6-17(7-11-19)23-13-16(12-21(23)25)22(26)29-14-20(24)15-4-8-18(27-2)9-5-15/h4-11,16H,3,12-14H2,1-2H3
InChiKey: NIYSNDXREZUQFW-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

[2-(4-methoxyphenyl)-2-oxo-ethyl] 1-(4-ethoxyphenyl)-5-oxo-pyrrolidine-3-carboxylate
1-(4-ethoxyphenyl)-5-oxo-3-pyrrolidinecarboxylic acid [2-(4-methoxyphenyl)-2-oxoethyl] ester
1-(4-ethoxyphenyl)-5-keto-pyrrolidine-3-carboxylic acid [2-keto-2-(4-methoxyphenyl)ethyl] ester
BAS 10423714
STK265219

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	EYA transcriptional coactivator and phosphatase 2	Starlite/ChEMBL	No references
Homo sapiens	lysine (K)-specific methyltransferase 2A	Starlite/ChEMBL	No references
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Neospora caninum	Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a	Get druggable targets OG5_130642	All targets in OG5_130642
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948
Schistosoma japonicum	ko:K01104 protein-tyrosine phosphatase [EC3.1.3.48], putative	Get druggable targets OG5_129664	All targets in OG5_129664
Schistosoma mansoni	eyes absent homolog	Get druggable targets OG5_129664	All targets in OG5_129664
Schistosoma japonicum	ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative	Get druggable targets OG5_130642	All targets in OG5_130642
Schistosoma mansoni	mixed-lineage leukemia protein mll	Get druggable targets OG5_130642	All targets in OG5_130642
Brugia malayi	hypothetical protein	Get druggable targets OG5_129664	All targets in OG5_129664
Toxoplasma gondii	histone lysine methyltransferase SET1	Get druggable targets OG5_130642	All targets in OG5_130642
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129664	All targets in OG5_129664
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129664	All targets in OG5_129664

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
Onchocerca volvulus		0.0035	0.1114	0.7356
Trichomonas vaginalis	cation-transporting ATPase fungi, putative	0.001	0.0219	0.1526
Schistosoma mansoni	cation-transporting atpase worm	0.001	0.0219	0.0516
Mycobacterium ulcerans	hypothetical protein	0.0043	0.1435	1
Trichomonas vaginalis	esterase, putative	0.0043	0.1435	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.1435	0.3458
Brugia malayi	beta-lactamase family protein	0.0043	0.1435	0.3458
Echinococcus multilocularis	phospholipid transporting ATPase IIB	0.001	0.0219	0.0456
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0043	0.1435	0.1243
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0011	0.0238	0.0606
Schistosoma mansoni	cpg binding protein	0.0037	0.1186	0.3123
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.1435	0.3796
Entamoeba histolytica	Plasma membrane calcium-transporting ATPase, putative	0.001	0.0219	0.5
Echinococcus multilocularis	cation transporting ATPase 13A1	0.001	0.0219	0.0456
Echinococcus multilocularis	cation transporting atpase worm	0.001	0.0219	0.0456
Schistosoma mansoni	ATPase	0.001	0.0219	0.0516
Schistosoma mansoni	ATPase	0.001	0.0219	0.0516
Trichomonas vaginalis	ATPase, class I, type 8B, putative	0.001	0.0219	0.1526
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.001	0.0219	0.1526
Mycobacterium ulcerans	esterase/lipase LipP	0.0043	0.1435	1
Echinococcus granulosus	phospholipid transporting ATPase VA	0.001	0.0219	0.0456
Echinococcus multilocularis	phosphoserine phosphatase	0.001	0.0219	0.0456
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0133	0.0927
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1435	0.3458
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.1435	1
Echinococcus granulosus	calcium transporting ATPase type 2C member	0.001	0.0219	0.0456
Entamoeba histolytica	plasma membrane calcium-transporting ATPase 1, putative	0.001	0.0219	0.5
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.1435	0.3796
Trichomonas vaginalis	phospholipid-transporting ATPase, putative	0.001	0.0219	0.1526
Plasmodium falciparum	non-SERCA-type Ca2+ -transporting P-ATPase	0.001	0.0219	0.5
Entamoeba histolytica	phospholipid-transporting P-type ATPase, putative	0.001	0.0219	0.5
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.001	0.0219	0.1526
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0035	0.1114	0.2544
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0133	0.0927
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0133	0.0927
Giardia lamblia	Phospholipid-transporting ATPase IA, putative	0.001	0.0219	0.5
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0011	0.0238	0.0606
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.001	0.0219	0.1526
Loa Loa (eye worm)	beta-lactamase	0.0043	0.1435	0.3458
Echinococcus multilocularis	phosphoserine phosphatase	0.001	0.0219	0.0456
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0133	0.0927
Echinococcus granulosus	cpg binding protein	0.0037	0.1186	0.8044
Loa Loa (eye worm)	hypothetical protein	0.0106	0.3736	1
Schistosoma mansoni	cation-transporting atpase worm	0.001	0.0219	0.0516
Echinococcus granulosus	cation transporting atpase worm	0.001	0.0219	0.0456
Loa Loa (eye worm)	hypothetical protein	0.0106	0.3736	1
Echinococcus multilocularis	phosphoserine phosphatase	0.001	0.0219	0.0456
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0043	0.1435	0.1243
Entamoeba histolytica	cation-transporting P-typeATPase, putative	0.001	0.0219	0.5
Mycobacterium tuberculosis	Probable hydrolase	0.0043	0.1435	0.1243
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0066	0.2248	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.1435	1
Treponema pallidum	cation-transporting ATPase, P-type	0.001	0.0219	0.5
Schistosoma mansoni	cpg binding protein	0.0037	0.1186	0.3123
Schistosoma mansoni	copper ABC transporter ATPase	0.001	0.0219	0.0516
Leishmania major	hypothetical protein, conserved	0.0043	0.1435	1
Echinococcus multilocularis	sarco:endoplasmic reticulum calcium ATPase	0.001	0.0219	0.0456
Mycobacterium tuberculosis	Conserved protein	0.0043	0.1435	0.1243
Entamoeba histolytica	Plasma membrane calcium-transporting ATPase, putative	0.001	0.0219	0.5
Onchocerca volvulus		0.0043	0.1435	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1435	0.3458
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0133	0.0927
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1435	0.3458
Echinococcus granulosus	copper transporting ATPase 1	0.001	0.0219	0.0456
Mycobacterium tuberculosis	Probable esterase LipL	0.0043	0.1435	0.1243
Entamoeba histolytica	phospholipid-transporting P-type ATPase, putative	0.001	0.0219	0.5
Echinococcus multilocularis	cpg binding protein	0.0037	0.1186	0.8044
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0133	0.0927
Trichomonas vaginalis	cation-transporting ATPase, putative	0.001	0.0219	0.1526
Trichomonas vaginalis	ATPase, class VI, type 11C, putative	0.001	0.0219	0.1526
Mycobacterium tuberculosis	Conserved protein	0.0043	0.1435	0.1243
Plasmodium falciparum	copper-transporting ATPase	0.001	0.0219	0.5
Entamoeba histolytica	phospholipid-transporting P-type ATPase, putative	0.001	0.0219	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0133	0.0927
Echinococcus multilocularis	calcium transporting ATPase type 2C member	0.001	0.0219	0.0456
Trypanosoma brucei	hypothetical protein, conserved	0.0043	0.1435	1
Schistosoma mansoni	eyes absent homolog	0.0106	0.3736	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0133	0.0927
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.1435	1
Echinococcus granulosus	phospholipid transporting ATPase IIB	0.001	0.0219	0.0456
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0133	0.0927
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1435	0.3458
Schistosoma mansoni	cation-transporting atpase 13a1 (G-box binding protein)	0.001	0.0219	0.0516
Brugia malayi	beta-lactamase family protein	0.0043	0.1435	0.3458
Brugia malayi	hypothetical protein	0.0106	0.3736	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0133	0.0927
Toxoplasma gondii	ABC1 family protein	0.0043	0.1435	0.5995
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.1435	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.1435	1
Echinococcus multilocularis	phosphoserine phosphatase	0.001	0.0219	0.0456
Echinococcus multilocularis	copper transporting ATPase 1	0.001	0.0219	0.0456
Onchocerca volvulus		0.0043	0.1435	1
Trichomonas vaginalis	cation-transporting ATPase, putative	0.001	0.0219	0.1526
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0133	0.0927
Mycobacterium tuberculosis	Conserved protein	0.0043	0.1435	0.1243
Trichomonas vaginalis	helicase, putative	0.0008	0.0133	0.0927
Echinococcus multilocularis	cation transporting ATPase 13A3	0.001	0.0219	0.0456
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.001	0.0219	0.1526
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0133	0.0927
Brugia malayi	CXXC zinc finger family protein	0.0035	0.1114	0.2544
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.1435	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1435	0.3458
Echinococcus granulosus	sarco:endoplasmic reticulum calcium ATPase	0.001	0.0219	0.0456
Brugia malayi	F/Y-rich N-terminus family protein	0.0011	0.0233	0.004
Treponema pallidum	hypothetical protein	0.001	0.0219	0.5
Mycobacterium leprae	conserved hypothetical protein	0.0043	0.1435	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0133	0.0927
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0133	0.0927
Schistosoma mansoni	Na+/K+ transporting ATPase subunit alpha	0.001	0.0219	0.0516
Echinococcus granulosus	plasma membrane calcium transporting ATPase 2	0.001	0.0219	0.0456
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0043	0.1435	1
Plasmodium vivax	hypothetical protein, conserved	0.0043	0.1435	1
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0043	0.1435	0.1243
Trichomonas vaginalis	cation-transporting ATPase, putative	0.001	0.0219	0.1526
Echinococcus multilocularis	phosphoserine phosphatase	0.001	0.0219	0.0456
Entamoeba histolytica	Plasma membrane calcium-transporting ATPase, putative	0.001	0.0219	0.5
Schistosoma mansoni	atpase class VI type 11c	0.001	0.0219	0.0516
Mycobacterium tuberculosis	Probable lipase LipE	0.0043	0.1435	0.1243
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.1435	0.3458
Mycobacterium ulcerans	beta-lactamase	0.0043	0.1435	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0009	0.0161	0.0359
Entamoeba histolytica	calcium-transporting P-type ATPase, putative	0.001	0.0219	0.5
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.1435	1
Chlamydia trachomatis	metal transport ATPase	0.001	0.0219	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0133	0.0927
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.001	0.0219	0.1526
Schistosoma mansoni	type V p-type atpase isoform	0.001	0.0219	0.0516
Mycobacterium tuberculosis	Probable lipase LipD	0.0043	0.1435	0.1243
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1435	0.3458
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0133	0.0927
Mycobacterium leprae	Probable lipase LipE	0.0043	0.1435	1
Echinococcus granulosus	cation transporting ATPase 13A1	0.001	0.0219	0.0456
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0133	0.0927
Trichomonas vaginalis	cation-transporting ATPase, putative	0.001	0.0219	0.1526
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0074	0.2535	0.6762
Giardia lamblia	Copper-transporting P-type ATPase	0.001	0.0219	0.5
Mycobacterium ulcerans	lipase LipD	0.0043	0.1435	1
Schistosoma mansoni	phosphoserine phosphatase	0.001	0.0219	0.0516
Echinococcus multilocularis	phospholipid transporting ATPase VA	0.001	0.0219	0.0456
Echinococcus granulosus	cation transporting ATPase 13A3	0.001	0.0219	0.0456
Loa Loa (eye worm)	histone methyltransferase	0.0011	0.0238	0.0054
Schistosoma mansoni	cpg binding protein	0.0035	0.1114	0.2929
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.1435	1
Entamoeba histolytica	plasma membrane calcium ion-transporting ATPase, putative	0.001	0.0219	0.5
Brugia malayi	beta-lactamase	0.0043	0.1435	0.3458
Trichomonas vaginalis	cation-transporting ATPase, putative	0.001	0.0219	0.1526
Echinococcus multilocularis	phosphoserine phosphatase	0.001	0.0219	0.0456
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0043	0.1435	1
Schistosoma mansoni	cation-transporting ATPase	0.001	0.0219	0.0516
Onchocerca volvulus		0.0043	0.1435	1
Echinococcus multilocularis	Tetracycline resistance leader peptide, TetL	0.001	0.0219	0.0456
Giardia lamblia	Plasma membrane calcium-transporting ATPase 2	0.001	0.0219	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.0828 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
Potency (functional)	= 7.9433 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference
Potency (functional)	= 17.7828 um	PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]	ChEMBL.	No reference
Potency (functional)	17.7828 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the Phosphatase Activity of Eya2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488939]	ChEMBL.	No reference
Potency (functional)	29.9349 uM	PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	44.6684 uM	PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856]	ChEMBL.	No reference
Potency (functional)	56.2341 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	ChEMBL.	No reference
Potency (functional)	67.0158 uM	PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	79.4328 uM	PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855]	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: CHEMBL1487213

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 1348137