TDR Targets

Basic information

Technical information

TDR Targets ID: 1019221
Name: [(1R,2R)-7-acetyl-8-hydroxy-1-(4-hydroxy-3-me thoxyphenyl)-4-oxo-2,3-dihydro-1H-dibenzofura n-2-yl]methyl acetate
MW: 438.427 | Formula: C24H22O8
H donors: 2 H acceptors: 5 LogP: 3.5 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(ccc1O)[C@H]1[C@H](COC(=O)C)CC(=O)c2c1c1cc(O)c(cc1o2)C(=O)C
InChi: 1S/C24H22O8/c1-11(25)15-9-20-16(8-18(15)28)23-22(13-4-5-17(27)21(7-13)30-3)14(10-31-12(2)26)6-19(29)24(23)32-20/h4-5,7-9,14,22,27-28H,6,10H2,1-3H3/t14-,22-/m0/s1
InChiKey: XSBCKPPMOUVNFT-FPTDNZKUSA-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

[(1R,2R)-7-acetyl-8-hydroxy-1-(4-hydroxy-3-methoxy-phenyl)-4-oxo-2,3-dihydro-1H-dibenzofuran-2-yl]methyl acetate
acetic acid [(1R,2R)-7-acetyl-8-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-4-oxo-2,3-dihydro-1H-dibenzofuran-2-yl]methyl ester
acetic acid [(1R,2R)-7-acetyl-8-hydroxy-1-(4-hydroxy-3-methoxy-phenyl)-4-keto-2,3-dihydro-1H-dibenzofuran-2-yl]methyl ester
[(1R,2R)-7-ethanoyl-8-hydroxy-1-(4-hydroxy-3-methoxy-phenyl)-4-oxo-2,3-dihydro-1H-dibenzofuran-2-yl]methyl 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
Mycobacterium ulcerans	hypothetical protein	0.0026	0.0206	0.0377
Brugia malayi	Bromodomain containing protein	0.0032	0.0377	0.042
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0206	0.0377
Entamoeba histolytica	phosphofructokinase, putative	0.0117	0.2878	1
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0171	0.4448	0.3871
Toxoplasma gondii	phosphofructokinase domain-containing protein	0.0032	0.0384	0.0021
Echinococcus multilocularis	muscleblind protein	0.0327	0.8979	1
Plasmodium falciparum	phd finger protein, putative	0.0032	0.0377	0.1007
Trichomonas vaginalis	phosphofructokinase, putative	0.0117	0.2878	0.7781
Chlamydia trachomatis	fructose-6-phosphate phosphotransferase	0.0032	0.0384	1
Echinococcus granulosus	geminin	0.0203	0.5374	0.5985
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0206	0.0229
Schistosoma mansoni	hypothetical protein	0.0032	0.0377	0.0701
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0103	0.2462	0.2742
Brugia malayi	6-phosphofructokinase	0.0117	0.2878	0.3205
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0026	0.0206	0.0377
Echinococcus multilocularis	jumonji domain containing protein	0.0044	0.0736	0.082
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0362	1	1
Schistosoma mansoni	jumonji domain containing protein	0.0082	0.1845	0.3434
Trypanosoma cruzi	ATP-dependent 6-phosphofructokinase, glycosomal	0.0117	0.2878	0.2136
Echinococcus multilocularis	lysine specific demethylase 5A	0.0038	0.057	0.0635
Brugia malayi	MH2 domain containing protein	0.0272	0.738	0.8219
Loa Loa (eye worm)	transcription factor SMAD2	0.0272	0.738	0.8219
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0017	0.0019
Treponema pallidum	diphosphate--fructose-6-phosphate 1-phosphotransferase	0.0117	0.2878	1
Mycobacterium ulcerans	6-phosphofructokinase	0.0117	0.2878	0.5726
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0017	0.0019
Echinococcus granulosus	jumonji domain containing protein	0.0044	0.0736	0.082
Echinococcus multilocularis	muscleblind protein 1	0.0327	0.8979	1
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0362	1	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0038	0.057	0.106
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0017	0.0019
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0171	0.4448	0.3871
Leishmania major	ATP-dependent phosphofructokinase	0.0117	0.2878	0.2728
Brugia malayi	6-phosphofructokinase	0.0117	0.2878	0.3205
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0026	0.0206	0.0377
Toxoplasma gondii	hypothetical protein	0.0058	0.116	0.2439
Echinococcus granulosus	6 phosphofructokinase	0.0117	0.2878	0.3205
Loa Loa (eye worm)	hypothetical protein	0.0327	0.8979	1
Onchocerca volvulus	Alhambra homolog	0.0032	0.0377	0.0378
Loa Loa (eye worm)	hypothetical protein	0.0054	0.1032	0.1149
Giardia lamblia	Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit	0.0032	0.0384	0.0021
Echinococcus granulosus	peregrin	0.0032	0.0377	0.042
Brugia malayi	Muscleblind-like protein	0.0327	0.8979	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0206	0.0229
Entamoeba histolytica	phosphofructokinase, putative	0.0117	0.2878	1
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0206	0.0229
Plasmodium vivax	dipeptidyl aminopeptidase 1, putative	0.0142	0.3589	1
Toxoplasma gondii	6-phosphofructokinase	0.0032	0.0384	0.0021
Trichomonas vaginalis	phosphofructokinase, putative	0.0117	0.2878	0.7781
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.01	0.2375	0.2645
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0038	0.057	0.106
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0103	0.2462	0.2742
Loa Loa (eye worm)	6-phosphofructokinase	0.0117	0.2878	0.3205
Loa Loa (eye worm)	phosphofructokinase	0.0117	0.2878	0.3205
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0026	0.0206	0.0377
Mycobacterium ulcerans	hypothetical protein	0.0191	0.5012	1
Plasmodium vivax	hypothetical protein, conserved	0.0032	0.0377	0.1007
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0206	0.0229
Loa Loa (eye worm)	hypothetical protein	0.0181	0.4734	0.5272
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0171	0.4448	0.4332
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0206	0.0229
Plasmodium falciparum	ATP-dependent 6-phosphofructokinase	0.0032	0.0384	0.1026
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0026	0.0206	0.0377
Trypanosoma brucei	ATP-dependent 6-phosphofructokinase, glycosomal	0.0117	0.2878	0.2136
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.01	0.2375	0.2645
Echinococcus granulosus	PHD finger protein rhinoceros	0.0032	0.0377	0.042
Plasmodium falciparum	dipeptidyl aminopeptidase 2	0.0142	0.3589	1
Schistosoma mansoni	hypothetical protein	0.0203	0.5374	1
Schistosoma mansoni	dipeptidyl-peptidase I (C01 family)	0.0142	0.3589	0.6678
Entamoeba histolytica	phosphofructokinase, putative	0.0117	0.2878	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.01	0.2375	0.442
Loa Loa (eye worm)	jmjC domain-containing protein	0.0065	0.1353	0.1507
Brugia malayi	phosphofructokinase	0.0117	0.2878	0.3205
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0062	0.1267	0.0358
Mycobacterium tuberculosis	Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase)	0.0117	0.2878	0.5726
Toxoplasma gondii	cathepsin CPC1	0.0142	0.3589	1
Plasmodium falciparum	ATP-dependent 6-phosphofructokinase	0.0032	0.0384	0.1026
Schistosoma mansoni	hypothetical protein	0.0203	0.5374	1
Brugia malayi	jmjC domain containing protein	0.0103	0.2462	0.2742
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.01	0.2375	0.2645
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0142	0.3589	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0362	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.01	0.2375	0.2645
Brugia malayi	hypothetical protein	0.0181	0.4734	0.5272
Giardia lamblia	Dipeptidyl-peptidase I precursor	0.0142	0.3589	1
Brugia malayi	jmjC domain containing protein	0.0038	0.057	0.0635
Toxoplasma gondii	phosphofructokinase PFKII	0.0032	0.0384	0.0021
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0032	0.0377	0.042
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0206	0.0229
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0026	0.0206	0.0377
Loa Loa (eye worm)	jmjC domain-containing protein	0.0038	0.057	0.0635
Echinococcus multilocularis	geminin	0.0203	0.5374	0.5985
Echinococcus granulosus	muscleblind protein	0.0327	0.8979	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.01	0.2375	0.442
Chlamydia trachomatis	fructose-6-phosphate phosphotransferase	0.0032	0.0384	1
Plasmodium vivax	6-phosphofructokinase, putative	0.0032	0.0384	0.1026
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0206	0.0377
Schistosoma mansoni	6-phosphofructokinase	0.0117	0.2878	0.5355
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0017	0.0019
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0377	0.042
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.01	0.2375	0.442
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0026	0.0206	0.0377
Onchocerca volvulus		0.0181	0.4734	1
Trichomonas vaginalis	phosphofructokinase, putative	0.0117	0.2878	0.7781
Plasmodium vivax	dipeptidyl aminopeptidase 2, putative	0.0142	0.3589	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0017	0.0019
Plasmodium falciparum	dipeptidyl aminopeptidase 1	0.0142	0.3589	1
Trichomonas vaginalis	phosphofructokinase, putative	0.0117	0.2878	0.7781
Plasmodium vivax	6-phosphofructokinase, putative	0.0032	0.0384	0.1026
Echinococcus multilocularis	peregrin	0.0032	0.0377	0.042
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0206	0.0377
Loa Loa (eye worm)	hypothetical protein	0.0327	0.8979	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0191	0.5012	1
Brugia malayi	PHD-finger family protein	0.0032	0.0377	0.042
Mycobacterium leprae	PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE)	0.0117	0.2878	1
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0032	0.0377	0.0701
Echinococcus multilocularis	6 phosphofructokinase	0.0117	0.2878	0.3205
Entamoeba histolytica	pyrophosphate-dependent phosphofructokinase	0.0032	0.0384	0.0666
Loa Loa (eye worm)	6-phosphofructokinase	0.0117	0.2878	0.3205
Schistosoma mansoni	6-phosphofructokinase	0.0117	0.2878	0.5355
Echinococcus granulosus	lysine specific demethylase 5A	0.0038	0.057	0.0635
Toxoplasma gondii	preprocathepsin c precursor, putative	0.0142	0.3589	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0272	0.738	0.8219
Loa Loa (eye worm)	PHD-finger family protein	0.0032	0.0377	0.042
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.01	0.2375	0.2645
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.01	0.2375	0.2645

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 43.2 ug ml-1	Cytotoxicity against human HT1080 cells by MTT assay	ChEMBL.	11000036

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: CHEMBL520876

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1019221