TDR Targets

Basic information

Technical information

TDR Targets ID: 1205911
Name: [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(4-methoxyphenoxy)butanoate
MW: 399.394 | Formula: C21H21NO7
H donors: 1 H acceptors: 3 LogP: 2.41 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)OCCCC(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2
InChi: 1S/C21H21NO7/c1-26-15-5-7-16(8-6-15)27-10-2-3-21(25)29-12-18(23)14-4-9-19-17(11-14)22-20(24)13-28-19/h4-9,11H,2-3,10,12-13H2,1H3,(H,22,24)
InChiKey: HXZAZWDUZSZNNI-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

4-(4-methoxyphenoxy)butanoic acid [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] ester
4-(4-methoxyphenoxy)butyric acid [2-keto-2-(3-keto-4H-1,4-benzoxazin-6-yl)ethyl] ester
ZINC04243735

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Homo sapiens	glycoprotein hormones, alpha polypeptide	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
Toxoplasma gondii	intraflagellar transport protein 172, putative	glycoprotein hormones, alpha polypeptide	116 aa	94 aa	26.6 %
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	glycogen phosphorylase	0.0107	0.2997	0.4351
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0573	0.0724
Brugia malayi	hypothetical protein	0.0038	0.0295	0.0344
Giardia lamblia	Fructose-bisphosphate aldolase	0.0286	1	1
Schistosoma mansoni	glycogen phosphorylase	0.0107	0.2997	0.4351
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0573	0.0779
Echinococcus granulosus	histone lysine methyltransferase setb	0.0031	0.0045	0.0066
Entamoeba histolytica	glycogen phosphorylase, putative	0.0107	0.2997	0.2783
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0064	0.1338	0.1906
Brugia malayi	Inositol-1	0.0039	0.0335	0.0397
Schistosoma mansoni	hypothetical protein	0.0038	0.0295	0.0369
Mycobacterium ulcerans	glycogen phosphorylase GlgP	0.0046	0.0628	0.0743
Echinococcus multilocularis	geminin	0.0205	0.6828	1
Schistosoma mansoni	inositol monophosphatase	0.0039	0.0335	0.0427
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0064	0.1338	1
Schistosoma mansoni	inositol monophosphatase	0.0039	0.0335	0.0427
Schistosoma mansoni	aldehyde dehydrogenase	0.0064	0.1338	0.1906
Schistosoma mansoni	hypothetical protein	0.0205	0.6828	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0573	0.0839
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0573	0.0724
Schistosoma mansoni	glycogen phosphorylase	0.0107	0.2997	0.4351
Echinococcus granulosus	Glycosyl transferase family 35	0.0107	0.2997	0.4389
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0064	0.1338	0.196
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0286	1	1
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.014	0.4283	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0286	1	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0286	1	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0286	1	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0286	1	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0286	1	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0038	0.0295	0.0369
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0573	0.0779
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0286	1	1
Echinococcus granulosus	glycogen phosphorylase	0.0107	0.2997	0.4389
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0286	1	1
Brugia malayi	Pre-SET motif family protein	0.0218	0.7336	1
Echinococcus multilocularis	Glycosyl transferase, family 35	0.0107	0.2997	0.4351
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.014	0.4283	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0573	0.0779
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0064	0.1338	0.2541
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0573	0.0839
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0573	0.0779
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0064	0.1338	0.2541
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0039	0.0335	0.5
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0218	0.7336	1
Loa Loa (eye worm)	glycogen phosphorylase	0.0107	0.2997	0.4048
Brugia malayi	carbohydrate phosphorylase	0.0107	0.2997	0.4048
Echinococcus granulosus	glycogen phosphorylase	0.0107	0.2997	0.4389
Mycobacterium tuberculosis	Probable glycogen phosphorylase GlgP	0.0046	0.0628	0.11
Echinococcus multilocularis	inositol monophosphatase 1	0.0039	0.0335	0.0427
Treponema pallidum	fructose-bisphosphate aldolase	0.0286	1	0.5
Echinococcus granulosus	inositol monophosphatase 1	0.0039	0.0335	0.049
Entamoeba histolytica	glycogen phosphorylase, putative	0.0107	0.2997	0.2783
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0573	0.0779
Schistosoma mansoni	hypothetical protein	0.0205	0.6828	1
Trichomonas vaginalis	glycogen phosphorylase, putative	0.0107	0.2997	0.2754
Onchocerca volvulus	Glycogen phosphorylase homolog	0.0107	0.2997	0.3486
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0286	1	1
Entamoeba histolytica	glycogenphosphorylase, putative	0.0046	0.0628	0.0343
Echinococcus granulosus	geminin	0.0205	0.6828	1
Entamoeba histolytica	glycogen phosphorylase, putative	0.0046	0.0628	0.0343
Toxoplasma gondii	aldehyde dehydrogenase	0.0064	0.1338	1
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0064	0.1338	0.2829
Trichomonas vaginalis	set domain proteins, putative	0.0248	0.8512	0.846
Entamoeba histolytica	glycogen phosphorylase, putative	0.0046	0.0628	0.0343
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0064	0.1338	0.2541
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0039	0.0335	0.224
Schistosoma mansoni	transcription factor LCR-F1	0.0038	0.0295	0.0369
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0039	0.0335	0.5
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0039	0.0335	0.5
Loa Loa (eye worm)	inositol-1	0.0039	0.0335	0.0397
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0039	0.0335	0.004
Schistosoma mansoni	aldehyde dehydrogenase	0.0064	0.1338	0.1906
Onchocerca volvulus		0.0248	0.8512	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0038	0.0295	0.0433
Echinococcus multilocularis	glycogen phosphorylase	0.0107	0.2997	0.4351
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.014	0.4283	1
Plasmodium vivax	SET domain protein, putative	0.0031	0.0045	0.5
Trichomonas vaginalis	glycogen phosphorylase, putative	0.0107	0.2997	0.2754
Schistosoma mansoni	glycogen phosphorylase	0.0046	0.0628	0.086
Chlamydia trachomatis	glycogen phosphorylase	0.0107	0.2997	0.5
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0039	0.0335	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.2909 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	10 uM	PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 44.6684 um	PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]	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: CHEMBL1355787

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1205911