TDR Targets

Basic information

Technical information

TDR Targets ID: 183442
Name: ethyl 5-[3-[4-(5-ethoxy-5-oxopentoxy)phenyl]- 4-oxochromen-7-yl]oxypentanoate
MW: 510.575 | Formula: C29H34O8
H donors: 0 H acceptors: 3 LogP: 4.93 Rotable bonds: 17
Rule of 5 violations (Lipinski): 2
SMILES: CCOC(=O)CCCCOc1ccc(cc1)c1coc2c(c1=O)ccc(c2)OCCCCC(=O)OCC
InChi: 1S/C29H34O8/c1-3-33-27(30)9-5-7-17-35-22-13-11-21(12-14-22)25-20-37-26-19-23(15-16-24(26)29(25)32)36-18-8-6-10-28(31)34-4-2/h11-16,19-20H,3-10,17-18H2,1-2H3
InChiKey: XUTCZISDMBQSAO-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

ethyl 5-[3-[4-(5-ethoxy-5-oxo-pentoxy)phenyl]-4-oxo-chromen-7-yl]oxypentanoate
5-[[3-[4-(5-ethoxy-5-oxopentoxy)phenyl]-4-oxo-1-benzopyran-7-yl]oxy]pentanoic acid ethyl ester
5-[3-[4-(5-ethoxy-5-keto-pentoxy)phenyl]-4-keto-chromen-7-yl]oxyvaleric acid ethyl ester
5-[[3-[4-(5-ethoxy-5-oxopentoxy)phenyl]-4-oxo-7-chromenyl]oxy]pentanoic acid ethyl ester

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 multilocularis	isocitrate dehydrogenase	0.0242	0.8945	0.9833
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0041	0.0473	0.0473
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0473	0.0528
Echinococcus granulosus	Protein patched homolog 1	0.0066	0.1539	0.1539
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0242	0.8945	1
Echinococcus granulosus	ecdysone induced protein 78C	0.0041	0.0473	0.0473
Schistosoma mansoni	coup transcription factor	0.0041	0.0473	0.0473
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0075	0.1926	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0473	0.0528
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0041	0.0473	0.0528
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0066	0.1539	0.1539
Plasmodium falciparum	DNA topoisomerase 2	0.0075	0.1914	0.1097
Loa Loa (eye worm)	hypothetical protein	0.016	0.5505	0.6155
Brugia malayi	photoreceptor-specific nuclear receptor	0.0041	0.0473	0.0528
Chlamydia trachomatis	DNA gyrase subunit B	0.0041	0.0473	0.5
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0242	0.8945	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0041	0.0473	0.0528
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0066	0.1539	0.172
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0041	0.0473	0.0473
Brugia malayi	steroid hormone receptor	0.0041	0.0473	0.0528
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0473	0.0528
Schistosoma mansoni	thyroid hormone receptor	0.0041	0.0473	0.0473
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0041	0.0473	0.0473
Loa Loa (eye worm)	hypothetical protein	0.005	0.0877	0.098
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0041	0.0473	0.0528
Loa Loa (eye worm)	TOPoisomerase family member	0.0075	0.1914	0.2139
Loa Loa (eye worm)	steroid hormone receptor	0.0041	0.0473	0.0528
Trypanosoma brucei	DNA topoisomerase II alpha, putative	0.0067	0.1596	0.0462
Onchocerca volvulus	DNA topoisomerase 2 homolog	0.0054	0.1047	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0242	0.8945	0.9833
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0242	0.8945	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.0877	0.098
Brugia malayi	CHE-14 protein	0.0066	0.1539	0.172
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0075	0.1926	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0041	0.0473	0.0473
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0242	0.8945	1
Trypanosoma brucei	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.016	0.5505	0.5535
Echinococcus multilocularis	hydroxymethylglutaryl coenzyme A reductase	0.016	0.5505	0.6052
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0041	0.0473	0.0473
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0041	0.0473	0.0528
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0245	0.9097	1
Schistosoma mansoni	patched 1	0.0066	0.1539	0.1539
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0041	0.0473	0.0528
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0242	0.8945	1
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0242	0.8945	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0041	0.0473	0.0473
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0041	0.0473	0.0519
Brugia malayi	nuclear receptor NHR-88	0.0041	0.0473	0.0528
Brugia malayi	nuclear hormone receptor	0.0041	0.0473	0.0528
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0041	0.0473	0.0473
Schistosoma mansoni	retinoic acid receptor RXR	0.0267	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0041	0.0473	0.0528
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0156	0.0174
Echinococcus granulosus	sterol regulatory element binding protein	0.0066	0.1539	0.1539
Toxoplasma gondii	isocitrate dehydrogenase	0.0242	0.8945	1
Echinococcus granulosus	FTZ F1 alpha	0.0041	0.0473	0.0473
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0041	0.0473	0.0519
Brugia malayi	ecdysteroid receptor	0.0041	0.0473	0.0528
Entamoeba histolytica	DNA topoisomerase II, putative	0.0075	0.1914	1
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0242	0.8945	0.8945
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0242	0.8945	0.9833
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0473	0.0528
Echinococcus multilocularis	ecdysone induced protein 78C	0.0041	0.0473	0.0519
Loa Loa (eye worm)	hypothetical protein	0.0066	0.1539	0.172
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0473	0.0528
Echinococcus multilocularis	protein patched	0.0066	0.1539	0.1692
Schistosoma mansoni	RAR-like nuclear receptor	0.0041	0.0473	0.0473
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0242	0.8945	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0041	0.0473	0.0528
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0041	0.0473	0.0528
Leishmania major	DNA topoisomerase ii	0.0067	0.1596	0.1785
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0473	0.0528
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0075	0.1926	1
Onchocerca volvulus	DNA topoisomerase 2 homolog	0.0054	0.1047	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0041	0.0473	0.0528
Brugia malayi	Steroid receptor seven-up type 2	0.0041	0.0473	0.0528
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0473	0.0528
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase	0.016	0.5505	0.5535
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0041	0.0473	0.0528
Mycobacterium ulcerans	hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase	0.016	0.5505	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0041	0.0473	0.0519
Echinococcus multilocularis	sterol regulatory element binding protein	0.0066	0.1539	0.1692
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0041	0.0473	0.0519
Echinococcus granulosus	Niemann Pick C1 protein	0.0066	0.1539	0.1539
Trypanosoma cruzi	DNA topoisomerase II, putative	0.0067	0.1596	0.0462
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0041	0.0473	0.0473
Mycobacterium leprae	PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH)	0.0029	0	0.5
Toxoplasma gondii	isocitrate dehydrogenase	0.0242	0.8945	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0041	0.0473	0.0528
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0041	0.0473	0.0519
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0242	0.8945	0.9833
Brugia malayi	isocitrate dehydrogenase	0.0242	0.8945	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0041	0.0473	0.0528
Brugia malayi	Probable DNA topoisomerase II	0.0075	0.1914	0.2139
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0041	0.0473	0.0528
Echinococcus granulosus	hydroxymethylglutaryl coenzyme A reductase	0.016	0.5505	0.5505
Schistosoma mansoni	hydroxymethylglutaryl-CoA reductase (NADPH)	0.016	0.5505	0.5505
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0041	0.0473	0.0528
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0242	0.8945	0.8945
Echinococcus multilocularis	DNA topoisomerase 2 alpha	0.0075	0.1914	0.2104
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0041	0.0473	0.0528
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0041	0.0473	0.0528
Echinococcus multilocularis	protein dispatched 1	0.0066	0.1539	0.1692
Leishmania major	mitochondrial DNA topoisomerase II	0.0059	0.1241	0.1387
Trypanosoma cruzi	DNA topoisomerase II, putative	0.0067	0.1596	0.0462
Brugia malayi	DNA topoisomerase II, alpha isozyme	0.0075	0.1914	0.2139
Onchocerca volvulus	Putative DNA topoisomerase 2, mitochondrial	0.0054	0.1047	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0041	0.0473	0.0528
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0242	0.8945	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0041	0.0473	0.0528
Echinococcus multilocularis	Niemann Pick C1 protein	0.0066	0.1539	0.1692
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0156	0.0174
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0041	0.0473	0.0528
Echinococcus granulosus	DNA topoisomerase 2 alpha	0.0075	0.1914	0.1914
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0041	0.0473	0.0473
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0242	0.8945	1
Leishmania major	3-hydroxy-3-methylglutaryl-CoA reductase	0.016	0.5505	0.6155
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0041	0.0473	0.0519
Schistosoma mansoni	nuclear hormone receptor	0.0041	0.0473	0.0473
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.016	0.5505	0.5535
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0041	0.0473	0.0528
Brugia malayi	Isocitrate dehydrogenase	0.0242	0.8945	1
Schistosoma mansoni	DNA topoisomerase II	0.0075	0.1914	0.1914
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0041	0.0473	0.0528
Trypanosoma brucei	DNA topoisomerase II beta, putative	0.0067	0.1596	0.0462
Brugia malayi	Hydroxymethylglutaryl-coenzyme A reductase family protein	0.016	0.5505	0.6155
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0041	0.0473	0.0473
Trichomonas vaginalis	conserved hypothetical protein	0.0066	0.1539	0.7989
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0242	0.8945	0.9833
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0041	0.0473	0.0473
Brugia malayi	DNA gyrase/topoisomerase IV, A subunit family protein	0.0075	0.1914	0.2139
Schistosoma mansoni	thyroid hormone receptor	0.0041	0.0473	0.0473
Wolbachia endosymbiont of Brugia malayi	isocitrate dehydrogenase	0.0029	0	0.5
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0041	0.0473	0.0519
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0041	0.0473	0.0473
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0473	0.0528
Trichomonas vaginalis	DNA topoisomerase II, putative	0.0075	0.1914	0.9934
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0041	0.0473	0.0473
Giardia lamblia	3-hydroxy-3-methylglutaryl-coenzyme A reductase	0.0075	0.1926	1
Echinococcus multilocularis	FTZ F1 alpha	0.0041	0.0473	0.0519

Activities

Activity type	Activity value	Assay description	Source	Reference
NI (binding)		Inhibition of hamster liver mitochondrial monoamine oxidase MAO	ChEMBL.	11563931
NI (binding)		Inhibition of hamster liver aldehyde dehydrogenase ALDH-2; No inhibition microM	ChEMBL.	11563931
NI (binding)	0	Inhibition of hamster liver aldehyde dehydrogenase ALDH-2; No inhibition microM	ChEMBL.	11563931
NI (binding)	0	Inhibition of hamster liver mitochondrial monoamine oxidase MAO	ChEMBL.	11563931

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: CHEMBL110790
PubChem: 11081782

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 183442