TDR Targets

Basic information

Technical information

TDR Targets ID: 37531
Name: 4-[3-(4-hexoxyphenoxy)-2-oxopropoxy]benzoic a cid
MW: 386.438 | Formula: C22H26O6
H donors: 1 H acceptors: 3 LogP: 5.17 Rotable bonds: 13
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCCOc1ccc(cc1)OCC(=O)COc1ccc(cc1)C(=O)O
InChi: 1S/C22H26O6/c1-2-3-4-5-14-26-19-10-12-21(13-11-19)28-16-18(23)15-27-20-8-6-17(7-9-20)22(24)25/h6-13H,2-5,14-16H2,1H3,(H,24,25)
InChiKey: MVCOTFLYSAISBA-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-[3-(4-hexoxyphenoxy)-2-oxo-propoxy]benzoic acid
4-[3-(4-hexoxyphenoxy)-2-keto-propoxy]benzoic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	phospholipase A2, group IVB (cytosolic)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_134171	All targets in OG5_134171

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
Brugia malayi	Steroid receptor seven-up type 2	0.0021	0.0485	0.0482
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0021	0.0485	0.1219
Mycobacterium tuberculosis	Possible amidase (aminohydrolase)	0.0012	0.0104	0.5
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0011	0.0054	0.0137
Brugia malayi	steroid hormone receptor	0.0021	0.0485	0.0482
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0684	1
Leishmania major	hypothetical protein, conserved	0.0025	0.0684	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0003	0.0003
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0012	0.0104	0.0254
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0101	0.3977	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0021	0.0485	0.0485
Loa Loa (eye worm)	RecQ helicase	0.0019	0.0411	0.0411
Schistosoma mansoni	retinoic acid receptor RXR	0.0021	0.0485	0.1219
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0011	0.0054	0.013
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0011	0.0071	0.0171
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0021	0.0485	0.0485
Mycobacterium ulcerans	amidase	0.0012	0.0104	0.5
Schistosoma mansoni	zinc finger protein	0.001	0.0003	0.0007
Mycobacterium ulcerans	amidase	0.0012	0.0104	0.5
Loa Loa (eye worm)	nuclear hormone receptor	0.001	0.0003	0.0003
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0011	0.0054	0.0054
Loa Loa (eye worm)	amidase	0.0012	0.0104	0.0104
Brugia malayi	amidase	0.0101	0.3977	0.3976
Trichomonas vaginalis	conserved hypothetical protein	0.0203	0.8458	1
Brugia malayi	nuclear receptor NHR-88	0.0021	0.0485	0.0482
Schistosoma mansoni	amidase	0.0101	0.3977	1
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.001	0.0003	0.0007
Plasmodium vivax	ataxin-2 like protein, putative	0.0025	0.0684	1
Schistosoma mansoni	nuclear receptor	0.001	0.0003	0.0007
Mycobacterium ulcerans	amidase	0.0012	0.0104	0.5
Mycobacterium leprae	PROBABLE GLUTAMYL-TRNA(GLN) AMIDOTRANSFERASE (SUBUNIT A) GATA (Glu-ADT SUBUNIT A)	0.0012	0.0104	0.5
Loa Loa (eye worm)	hypothetical protein	0.0101	0.3977	0.3977
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0019	0.0411	0.0409
Loa Loa (eye worm)	hypothetical protein	0.001	0.0003	0.0003
Plasmodium falciparum	ATP-dependent DNA helicase Q1	0.0019	0.0411	0.5303
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0021	0.0485	0.0482
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0021	0.0485	0.1219
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0021	0.0485	0.1213
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0101	0.3977	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0021	0.0485	0.1213
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0101	0.3977	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0021	0.0485	0.0482
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0021	0.0485	0.1213
Loa Loa (eye worm)	steroid hormone receptor	0.0021	0.0485	0.0485
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0021	0.0485	0.0485
Echinococcus multilocularis	ecdysone induced protein 78C	0.0021	0.0485	0.1213
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0054	0.0054
Loa Loa (eye worm)	hypothetical protein	0.001	0.0003	0.0003
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0021	0.0485	0.0485
Brugia malayi	Nuclear hormone receptor-like 1	0.0021	0.0485	0.0482
Brugia malayi	hypothetical protein	0.0016	0.029	0.0287
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0021	0.0485	0.0485
Loa Loa (eye worm)	hypothetical protein	0.001	0.0003	0.0003
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0021	0.0485	0.1219
Brugia malayi	putative amidase	0.0012	0.0104	0.0101
Echinococcus multilocularis	ATP dependent DNA helicase Q1	0.0019	0.0411	0.1028
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0021	0.0485	0.0482
Loa Loa (eye worm)	hypothetical protein	0.001	0.0003	0.0003
Schistosoma mansoni	coup transcription factor	0.0021	0.0485	0.1219
Mycobacterium tuberculosis	Probable amidase AmiB2 (aminohydrolase)	0.0012	0.0104	0.5
Echinococcus multilocularis	FTZ F1 alpha	0.0021	0.0485	0.1213
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0021	0.0485	0.0482
Mycobacterium ulcerans	amidase	0.0012	0.0104	0.5
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0054	0.0054
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0485	0.0485
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0019	0.0411	0.5303
Mycobacterium ulcerans	amidase	0.0012	0.0104	0.5
Schistosoma mansoni	hypothetical protein	0.0011	0.0071	0.0178
Loa Loa (eye worm)	hypothetical protein	0.001	0.0003	0.0003
Schistosoma mansoni	fatty-acid amide hydrolase	0.0012	0.0104	0.0261
Brugia malayi	Amidase family protein	0.0012	0.0104	0.0101
Mycobacterium ulcerans	aspartyl/glutamyl-tRNA amidotransferase subunit A	0.0012	0.0104	0.5
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0101	0.3977	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0021	0.0485	0.1213
Brugia malayi	nuclear hormone receptor	0.0021	0.0485	0.0482
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0021	0.0485	0.1213
Loa Loa (eye worm)	amidase	0.0012	0.0104	0.0104
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0021	0.0485	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0485	0.0485
Schistosoma mansoni	RAR-like nuclear receptor	0.0021	0.0485	0.1219
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0021	0.0485	0.1213
Schistosoma mansoni	nuclear hormone receptor	0.001	0.0003	0.0007
Schistosoma mansoni	thyroid hormone receptor	0.0021	0.0485	0.1219
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0054	0.0054
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0684	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0021	0.0485	0.0482
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0021	0.0485	0.1213
Onchocerca volvulus		0.0021	0.0485	1
Echinococcus multilocularis	glutamyl tRNA(Gln) amidotransferase subunit A	0.0012	0.0104	0.0254
Schistosoma mansoni	thyroid hormone receptor	0.0021	0.0485	0.1219
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0021	0.0485	0.1213
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0021	0.0485	0.1219
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0021	0.0485	0.1213
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0011	0.0054	0.0137
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0238	1	1
Treponema pallidum	aspartyl/glutamyl-tRNA amidotransferase subunit A	0.0012	0.0104	1
Brugia malayi	ecdysteroid receptor	0.0021	0.0485	0.0482
Echinococcus granulosus	FTZ F1 alpha	0.0021	0.0485	0.1213
Leishmania major	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0019	0.0411	0.5303
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0021	0.0485	0.0482
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0411	0.0411
Loa Loa (eye worm)	hypothetical protein	0.001	0.0003	0.0003
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0011	0.0071	0.0171
Loa Loa (eye worm)	hypothetical protein	0.001	0.0003	0.0003
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0485	0.0485
Brugia malayi	Nuclear hormone receptor-like 1	0.0011	0.0054	0.0052
Trypanosoma brucei	PAB1-binding protein , putative	0.0025	0.0684	1
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.0019	0.0411	0.0411
Giardia lamblia	Sgs1 DNA helicase, putative	0.0019	0.0411	0.5
Schistosoma mansoni	fatty-acid amide hydrolase	0.0101	0.3977	1
Onchocerca volvulus	Bile acid receptor homolog	0.0021	0.0485	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0021	0.0485	0.0482
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0021	0.0485	0.0485
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0485	0.0485
Brugia malayi	hypothetical protein	0.0011	0.0054	0.0052
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0485	0.0485
Mycobacterium tuberculosis	Probable amidase AmiC (aminohydrolase)	0.0012	0.0104	0.5
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0019	0.0411	0.6015
Loa Loa (eye worm)	nuclear receptor NHR-67	0.001	0.0003	0.0003
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0021	0.0485	0.1213
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0011	0.0054	0.013
Onchocerca volvulus	Protein ultraspiracle homolog	0.0021	0.0485	1
Schistosoma mansoni	DNA helicase recq1	0.0019	0.0411	0.1034
Schistosoma mansoni	nuclear hormone receptor	0.0021	0.0485	0.1219
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.001	0.0003	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0485	0.0485
Echinococcus granulosus	ATP dependent DNA helicase Q1	0.0019	0.0411	0.1028
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0684	1
Brugia malayi	Amidase family protein	0.0012	0.0104	0.0101
Schistosoma mansoni	nuclear receptor nhr-48	0.001	0.0003	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0054	0.0054
Echinococcus granulosus	ecdysone induced protein 78C	0.0021	0.0485	0.1213
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0021	0.0485	0.0482
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0021	0.0485	0.0482
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0019	0.0411	0.6015
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.001	0.0003	0.0003
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0012	0.0104	0.0254
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0021	0.0485	0.1213
Chlamydia trachomatis	glutamyl-tRNA(Gln) amidotransferase subunit A	0.0012	0.0104	0.5
Schistosoma mansoni	glutamyl-tRNA(Gln) amidotransferase subunit A	0.0012	0.0104	0.0261
Loa Loa (eye worm)	hypothetical protein	0.001	0.0003	0.0003
Echinococcus granulosus	ATP dependent DNA helicase Q5	0.0019	0.0411	0.1028
Mycobacterium tuberculosis	Probable amidase AmiD (acylamidase) (acylase)	0.0012	0.0104	0.5
Loa Loa (eye worm)	hypothetical protein	0.001	0.0003	0.0003
Schistosoma mansoni	nuclear hormone receptor	0.001	0.0003	0.0007
Brugia malayi	nuclear receptor RXR	0.0011	0.0054	0.0052
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0021	0.0485	0.0482
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0021	0.0485	0.0482
Brugia malayi	hypothetical protein	0.0025	0.0684	0.0681
Echinococcus multilocularis	ATP dependent DNA helicase Q5	0.0019	0.0411	0.1028
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0021	0.0485	0.1219
Mycobacterium leprae	PROBABLE AMIDASE AMIC (AMINOHYDROLASE)	0.0012	0.0104	0.5
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.0019	0.0411	0.5303
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0019	0.0411	0.0409
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0021	0.0485	0.1213
Brugia malayi	photoreceptor-specific nuclear receptor	0.0021	0.0485	0.0482
Loa Loa (eye worm)	hypothetical protein	0.001	0.0003	0.0003
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0021	0.0485	0.0485
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0485	0.0485
Entamoeba histolytica	recQ family helicase, putative	0.0019	0.0411	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0684	0.0684
Brugia malayi	Bloom's syndrome protein homolog	0.0019	0.0411	0.0409
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0021	0.0485	0.0482
Loa Loa (eye worm)	hypothetical protein	0.001	0.0003	0.0003
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0021	0.0485	0.1213
Echinococcus multilocularis	bloom syndrome protein	0.0019	0.0411	0.1028
Toxoplasma gondii	LsmAD domain-containing protein	0.0025	0.0684	1
Wolbachia endosymbiont of Brugia malayi	aspartyl/glutamyl-tRNA amidotransferase subunit A	0.0012	0.0104	0.5
Loa Loa (eye worm)	DR-78	0.001	0.0003	0.0003
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0684	1
Mycobacterium tuberculosis	Probable amidase AmiA2 (aminohydrolase)	0.0012	0.0104	0.5
Trypanosoma brucei	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0019	0.0411	0.5303
Mycobacterium ulcerans	peptide amidase, GatA	0.0012	0.0104	0.5
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0054	0.0054
Echinococcus granulosus	bloom syndrome protein	0.0019	0.0411	0.1028
Loa Loa (eye worm)	hypothetical protein	0.001	0.0003	0.0003
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0021	0.0485	0.0482
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0021	0.0485	0.1213
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0485	0.0485
Brugia malayi	hypothetical protein	0.0011	0.0054	0.0052
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0021	0.0485	0.1219
Schistosoma mansoni	nuclear receptor	0.001	0.0003	0.0007
Brugia malayi	Nuclear hormone receptor-like 1	0.0011	0.0054	0.0052
Plasmodium vivax	glutamyl-tRNA(Gln) amidotransferase subunit A, putative	0.0012	0.0104	0.1517
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0021	0.0485	0.1219
Schistosoma mansoni	DNA helicase recq5	0.0019	0.0411	0.1034
Echinococcus granulosus	glutamyl tRNAGln amidotransferase subunit A	0.0012	0.0104	0.0254

Activities

Activity type	Activity value	Assay description	Source	Reference
clogP	= 5.7	Calculated partition coefficient (clogP)	ChEMBL.	11882004
IC50 (binding)	= 0.28 uM	Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by bilayer assay	ChEMBL.	11882004
IC50 (binding)	= 0.28 uM	Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by bilayer assay	ChEMBL.	11882004
IC50 (binding)	= 4.6 uM	Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by soluble assay	ChEMBL.	11882004
IC50 (binding)	= 4.6 uM	Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by soluble assay	ChEMBL.	11882004

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: CHEMBL413539
PubChem: 11101101

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 37531