TDR Targets

Basic information

Technical information

TDR Targets ID: 49507
Name: (4-acetyloxy-2,3-dimethoxy-7-methylnaphthalen -1-yl) acetate
MW: 318.321 | Formula: C17H18O6
H donors: 0 H acceptors: 2 LogP: 2.98 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1c(OC)c(OC(=O)C)c2c(c1OC(=O)C)ccc(c2)C
InChi: 1S/C17H18O6/c1-9-6-7-12-13(8-9)15(23-11(3)19)17(21-5)16(20-4)14(12)22-10(2)18/h6-8H,1-5H3
InChiKey: MXYXHORFACFREL-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-acetoxy-2,3-dimethoxy-7-methyl-1-naphthyl) acetate
acetic acid (4-acetoxy-2,3-dimethoxy-7-methyl-1-naphthyl) ester
(4-acetyloxy-2,3-dimethoxy-7-methyl-naphthalen-1-yl) ethanoate

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
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0114	0.0629	0.0629
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0125	0.0731	0.0731
Brugia malayi	Heterochromatin protein 1	0.0076	0.0297	0.0675
Loa Loa (eye worm)	beta-lactamase	0.0043	0.00000093392	0.00000093392
Onchocerca volvulus	Glucosylceramidase homolog	0.0185	0.1264	1
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0667	0.5527	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0054	0.0102	0.0102
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0062	0.0173	0.0173
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0062	0.0173	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.00000093392	0.00000093392
Echinococcus granulosus	chromobox protein 1	0.0076	0.0297	0.0297
Brugia malayi	bZIP transcription factor family protein	0.0089	0.0411	0.0936
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0054	0.0102	0.0102
Schistosoma mansoni	chromobox protein	0.0076	0.0297	0.0297
Trichomonas vaginalis	glucosylceramidase, putative	0.0185	0.1264	0.2287
Trichomonas vaginalis	glucosylceramidase, putative	0.0283	0.2124	0.3844
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.0062	0.0173	1
Echinococcus multilocularis	chromobox protein 1	0.0076	0.0297	0.0297
Trichomonas vaginalis	esterase, putative	0.0043	0.00000093392	0.0000016899
Schistosoma mansoni	hypothetical protein	0.0201	0.1403	0.1403
Schistosoma mansoni	hypothetical protein	0.0072	0.0263	0.0263
Schistosoma mansoni	jun-related protein	0.0072	0.0263	0.0263
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.00000093392	0.00000093392
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0667	0.5527	1
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0046	0.0029	0.0227
Echinococcus multilocularis	jumonji domain containing protein	0.0044	0.0015	0.0015
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0667	0.5527	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0667	0.5527	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0054	0.0102	0.0233
Trypanosoma brucei	Aminopeptidase M1, putative	0.0062	0.0173	1
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0104	0.0547	0.0547
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0106	0.0106
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0283	0.2124	0.4836
Brugia malayi	Peptidase family M1 containing protein	0.0062	0.0173	0.0394
Loa Loa (eye worm)	hypothetical protein	0.0078	0.031	0.031
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.00000093392	0.0000016899
Echinococcus multilocularis	jun protein	0.0089	0.0411	0.0411
Leishmania major	aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0062	0.0173	1
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0062	0.0173	0.0173
Trichomonas vaginalis	glucosylceramidase, putative	0.0185	0.1264	0.2287
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0114	0.0629	0.1431
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0062	0.0173	0.0173
Trypanosoma cruzi	puromycin-sensitive aminopeptidase-like protein, putative	0.0062	0.0173	1
Brugia malayi	Peptidase family M1 containing protein	0.0062	0.0173	0.0394
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0273	0.204	0.8139
Trypanosoma cruzi	Aminopeptidase M1, putative	0.0062	0.0173	1
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0062	0.0173	0.0173
Trichomonas vaginalis	chromobox protein, putative	0.0046	0.0029	0.0052
Trichomonas vaginalis	chromobox protein, putative	0.0076	0.0297	0.0537
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0062	0.0173	0.0173
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.00000093392	0.0000016899
Trichomonas vaginalis	glucosylceramidase, putative	0.0185	0.1264	0.2287
Trypanosoma cruzi	aminopeptidase, putative	0.0062	0.0173	1
Schistosoma mansoni	lipoxygenase	0.0125	0.0731	0.0731
Mycobacterium ulcerans	aminopeptidase N PepN	0.0062	0.0173	0.069
Trypanosoma cruzi	metallo-peptidase, Clan MA(E) Family M1	0.0062	0.0173	1
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0125	0.0731	0.0731
Loa Loa (eye worm)	aminopeptidase N	0.0062	0.0173	0.0173
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0062	0.0173	0.0313
Toxoplasma gondii	aminopeptidase n, putative	0.0062	0.0173	1
Schistosoma mansoni	aminopeptidase A (M01 family)	0.0062	0.0173	0.0173
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0062	0.0173	0.0173
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.00000093392	0.0000016899
Giardia lamblia	Fructose-bisphosphate aldolase	0.0667	0.5527	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0054	0.0102	0.0102
Trichomonas vaginalis	glucosylceramidase, putative	0.0283	0.2124	0.3844
Echinococcus granulosus	chromobox protein 1	0.0076	0.0297	0.0297
Brugia malayi	hypothetical protein	0.0062	0.0173	0.0394
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0062	0.0173	1
Trichomonas vaginalis	chromobox protein, putative	0.0076	0.0297	0.0537
Brugia malayi	beta-lactamase family protein	0.0043	0.00000093392	0.0000021259
Trichomonas vaginalis	glucosylceramidase, putative	0.0283	0.2124	0.3844
Echinococcus granulosus	geminin	0.0201	0.1403	0.1403
Brugia malayi	jmjC domain containing protein	0.0104	0.0547	0.1245
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0667	0.5527	1
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0062	0.0173	0.0173
Echinococcus multilocularis	Peptidase M1, membrane alanine aminopeptidase, N terminal	0.0062	0.0173	0.0173
Trichomonas vaginalis	glucosylceramidase, putative	0.0185	0.1264	0.2287
Onchocerca volvulus		0.0043	0.00000093392	0.0000073904
Trichomonas vaginalis	glucosylceramidase, putative	0.0195	0.1352	0.2447
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0054	0.0102	0.0102
Brugia malayi	hypothetical protein	0.0539	0.4393	1
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0062	0.0173	1
Plasmodium falciparum	M1-family alanyl aminopeptidase	0.0062	0.0173	0.5
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0326	0.2506	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.00000093392	0.00000093392
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.0089	0.0411	0.0411
Loa Loa (eye worm)	peptidase family M1 containing protein	0.0062	0.0173	0.0173
Loa Loa (eye worm)	hypothetical protein	0.0043	0.00000093392	0.00000093392
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0062	0.0173	0.0173
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0062	0.0173	0.0173
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0667	0.5527	1
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0326	0.2506	1
Schistosoma mansoni	chromobox protein	0.0076	0.0297	0.0297
Mycobacterium ulcerans	aminopeptidase N PepN	0.0062	0.0173	0.069
Echinococcus multilocularis	chromobox protein 1	0.0076	0.0297	0.0297
Trypanosoma cruzi	puromycin-sensitive aminopeptidase-like protein, putative	0.0062	0.0173	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0195	0.1352	0.2447
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.0062	0.0173	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.00000093392	0.0000016899
Loa Loa (eye worm)	heterochromatin protein 1	0.0076	0.0297	0.0297
Loa Loa (eye worm)	hypothetical protein	0.0114	0.0629	0.0629
Toxoplasma gondii	aminopeptidase N, putative	0.0062	0.0173	1
Onchocerca volvulus		0.007	0.0242	0.1912
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0062	0.0173	0.0313
Trypanosoma brucei	aminopeptidase, putative	0.0062	0.0173	1
Brugia malayi	Cytochrome P450 family protein	0.0052	0.008	0.0183
Schistosoma mansoni	Tata binding protein associated factor (M01 family)	0.0062	0.0173	0.0173
Loa Loa (eye worm)	hypothetical protein	0.0087	0.039	0.039
Brugia malayi	hypothetical protein	0.007	0.0242	0.055
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0326	0.2506	1
Onchocerca volvulus		0.0043	0.00000093392	0.0000073904
Echinococcus multilocularis	geminin	0.0201	0.1403	0.1403
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0173	0.0173
Echinococcus granulosus	jumonji domain containing protein	0.0044	0.0015	0.0015
Trichomonas vaginalis	chromobox protein, putative	0.0046	0.0029	0.0052
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0062	0.0173	0.0173
Loa Loa (eye worm)	jmjC domain-containing protein	0.0066	0.0205	0.0205
Loa Loa (eye worm)	hypothetical protein	0.0043	0.00000093392	0.00000093392
Trichomonas vaginalis	glucosylceramidase, putative	0.0185	0.1264	0.2287
Schistosoma mansoni	jumonji domain containing protein	0.0083	0.0357	0.0357
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0667	0.5527	1
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0104	0.0547	0.0547
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0173	0.0173
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0114	0.0629	0.1431
Trypanosoma cruzi	aminopeptidase, putative	0.0062	0.0173	1
Trypanosoma brucei	Aminopeptidase M1, putative	0.0062	0.0173	1
Treponema pallidum	fructose-bisphosphate aldolase	0.0667	0.5527	0.5
Brugia malayi	beta-lactamase family protein	0.0043	0.00000093392	0.0000021259
Trypanosoma brucei	metallo-peptidase, Clan MA(E) Family M1	0.0062	0.0173	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.00000093392	0.00000093392
Schistosoma mansoni	cytosol alanyl aminopeptidase (M01 family)	0.0062	0.0173	0.0173
Schistosoma mansoni	lipoxygenase	0.0088	0.0397	0.0397
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0054	0.0102	0.0102
Toxoplasma gondii	aminopeptidase N protein	0.0062	0.0173	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0283	0.2124	0.3844
Echinococcus multilocularis	aminopeptidase N	0.0062	0.0173	0.0173
Trichomonas vaginalis	glucosylceramidase, putative	0.0185	0.1264	0.2287
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0667	0.5527	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0667	0.5527	1
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0062	0.0173	0.0173
Schistosoma mansoni	hypothetical protein	0.0078	0.031	0.031
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.00000093392	0.0000016899
Onchocerca volvulus		0.0062	0.0173	0.1368
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0062	0.0173	0.0173
Echinococcus granulosus	aminopeptidase N	0.0062	0.0173	0.0173
Echinococcus multilocularis	leukotriene A 4 hydrolase	0.1172	1	1
Leishmania major	puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0062	0.0173	1
Echinococcus granulosus	jun protein	0.0089	0.0411	0.0411
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0173	0.0173
Onchocerca volvulus		0.0062	0.0173	0.1368
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0062	0.0173	1
Loa Loa (eye worm)	leukotriene A4 hydrolase	0.1172	1	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.00000093392	0.0000021259
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0283	0.2124	0.2124
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0062	0.0173	0.0313
Brugia malayi	TATA binding protein associated factor	0.0062	0.0173	0.0394
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0054	0.0102	0.0102
Plasmodium falciparum	M1-family alanyl aminopeptidase, putative	0.0062	0.0173	0.5
Onchocerca volvulus		0.0043	0.00000093392	0.0000073904
Brugia malayi	latrophilin 2 splice variant baaae	0.0078	0.031	0.0706
Schistosoma mansoni	leukotriene A4 hydrolase (M01 family)	0.1172	1	1
Loa Loa (eye worm)	TATA binding protein associated factor	0.0062	0.0173	0.0173
Brugia malayi	hypothetical protein	0.0062	0.0173	0.0394
Onchocerca volvulus		0.0062	0.0173	0.1368
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0054	0.0102	0.0102
Trichomonas vaginalis	glucosylceramidase, putative	0.0283	0.2124	0.3844
Loa Loa (eye worm)	hypothetical protein	0.0043	0.00000093392	0.00000093392
Trichomonas vaginalis	glucosylceramidase, putative	0.0185	0.1264	0.2287
Loa Loa (eye worm)	cytochrome P450 family protein	0.0052	0.008	0.008
Brugia malayi	Peptidase family M1 containing protein	0.0062	0.0173	0.0394
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0667	0.5527	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0283	0.2124	0.3844
Schistosoma mansoni	hypothetical protein	0.0201	0.1403	0.1403
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0054	0.0102	0.0102
Brugia malayi	beta-lactamase	0.0043	0.00000093392	0.0000021259
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.0089	0.0411	0.0411

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 40 %	Compound was tested for inhibition of arachidonic acid induced mouse ear edema at 2 mg of dose	ChEMBL.	3016268
Inhibition (functional)	= 40 %	Compound was tested for inhibition of arachidonic acid induced mouse ear edema at 2 mg of dose	ChEMBL.	3016268
logP (ADMET)	= 2.86	Partition coefficient (logP)	ChEMBL.	3016268
Significance (ADMET)	<= 0.001	Statistical significance (p value) compared to positive control by Students t-test	ChEMBL.	3016268

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: CHEMBL34756
PubChem: 13608063

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 49507