TDR Targets

Basic information

Technical information

TDR Targets ID: 957831
Name: [(2S,3R,4R,5R)-3,5-bis(benzoyloxy)-2-(4-formy lphenoxy)oxan-4-yl] benzoate
MW: 566.554 | Formula: C33H26O9
H donors: 0 H acceptors: 4 LogP: 5.99 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: O=Cc1ccc(cc1)O[C@@H]1OC[C@H]([C@H]([C@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
InChi: 1S/C33H26O9/c34-20-22-16-18-26(19-17-22)39-33-29(42-32(37)25-14-8-3-9-15-25)28(41-31(36)24-12-6-2-7-13-24)27(21-38-33)40-30(35)23-10-4-1-5-11-23/h1-20,27-29,33H,21H2/t27-,28-,29-,33+/m1/s1
InChiKey: GDJGTLPDNQADLM-LNHQPZRBSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

[(2S,3R,4R,5R)-3,5-bis(benzoyloxy)-2-(4-formylphenoxy)tetrahydropyran-4-yl] benzoate
benzoic acid [(2S,3R,4R,5R)-2-(4-formylphenoxy)-3,5-bis(oxo-phenylmethoxy)-4-tetrahydropyranyl] ester
benzoic acid [(2S,3R,4R,5R)-3,5-bis(benzoyloxy)-2-(4-formylphenoxy)tetrahydropyran-4-yl] ester
[(2S,3R,4R,5R)-2-(4-methanoylphenoxy)-3,5-bis(phenylcarbonyloxy)oxan-4-yl] benzoate

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Electrophorus electricus	Acetylcholinesterase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	carboxylesterase 5A	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus multilocularis	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Brugia malayi	Carboxylesterase family protein	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126875	All targets in OG5_126875
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus granulosus	carboxylesterase 5A	Get druggable targets OG5_126875	All targets in OG5_126875
Brugia malayi	Carboxylesterase family protein	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus granulosus	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus multilocularis	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	carboxylesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus granulosus	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126875	All targets in OG5_126875
Schistosoma japonicum	Acetylcholinesterase 1 precursor, putative	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	acetylcholinesterase 1	Get druggable targets OG5_126875	All targets in OG5_126875
Schistosoma japonicum	ko:K01049 acetylcholinesterase [EC3.1.1.7], putative	Get druggable targets OG5_126875	All targets in OG5_126875

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Onchocerca volvulus	Molybdopterin synthase catalytic subunit homolog	Acetylcholinesterase	633 aa	576 aa	28.8 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	633 aa	576 aa	23.4 %
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	Acetylcholinesterase	633 aa	622 aa	24.9 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	633 aa	597 aa	25.1 %
Echinococcus multilocularis	BC026374 protein (S09 family)	Acetylcholinesterase	633 aa	690 aa	32.3 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	633 aa	620 aa	28.4 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	633 aa	517 aa	25.1 %
Echinococcus multilocularis	neuroligin	Acetylcholinesterase	633 aa	507 aa	23.9 %
Onchocerca volvulus		Acetylcholinesterase	633 aa	648 aa	25.3 %
Drosophila melanogaster	CG10175 gene product from transcript CG10175-RE	Acetylcholinesterase	633 aa	549 aa	30.4 %
Echinococcus granulosus	BC026374 protein S09 family	Acetylcholinesterase	633 aa	690 aa	31.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Carboxylesterase family protein	0.0014	0.0182	0.0182
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0034	0.0949	0.0951
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0681	1
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0027	0.0681	1
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0182	0.0182
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0018	0.0334	0.0335
Schistosoma mansoni	hypothetical protein	0.004	0.1217	0.4311
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0082	0.2824	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0027	0.0681	0.5
Loa Loa (eye worm)	transcription factor SMAD2	0.0134	0.4864	0.4872
Brugia malayi	Carboxylesterase family protein	0.0014	0.0182	0.0182
Echinococcus granulosus	acetylcholinesterase	0.0082	0.2824	0.2829
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0027	0.0681	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.0681	0.5
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.002	0.0419	0.4752
Loa Loa (eye worm)	carboxylesterase	0.0014	0.0182	0.0182
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0014	0.0182	0.0182
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.0681	0.5
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0027	0.0681	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0681	0.0682
Schistosoma mansoni	transcription factor LCR-F1	0.004	0.1217	0.4311
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0018	0.0334	0.0335
Schistosoma mansoni	survival motor neuron protein	0.0054	0.1753	0.6208
Echinococcus granulosus	neuroligin	0.0014	0.0182	0.0182
Echinococcus multilocularis	survival motor neuron protein 1	0.0266	0.9982	1
Echinococcus granulosus	BC026374 protein S09 family	0.0014	0.0182	0.0182
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0182	0.0182
Echinococcus granulosus	histone lysine methyltransferase setb	0.0034	0.0949	0.0951
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0034	0.0949	0.3363
Loa Loa (eye worm)	hypothetical protein	0.002	0.0419	0.042
Brugia malayi	Carboxylesterase family protein	0.0082	0.2824	0.2829
Loa Loa (eye worm)	carboxylesterase	0.0014	0.0182	0.0182
Loa Loa (eye worm)	hypothetical protein	0.002	0.0419	0.042
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0681	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.004	0.1217	0.1219
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0019	0.0377	0.3905
Brugia malayi	MH2 domain containing protein	0.0134	0.4864	0.4872
Echinococcus multilocularis	acetylcholinesterase	0.0082	0.2824	0.2829
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0014	0.0182	0.0182
Echinococcus granulosus	acetylcholinesterase	0.0082	0.2824	0.2829
Brugia malayi	hypothetical protein	0.0014	0.0182	0.0182
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0681	0.0682
Trichomonas vaginalis	set domain proteins, putative	0.0267	1	1
Echinococcus multilocularis	GPCR, family 2	0.0018	0.0334	0.0335
Brugia malayi	Carboxylesterase family protein	0.0014	0.0182	0.0182
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0034	0.0949	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0014	0.0182	0.0643
Loa Loa (eye worm)	hypothetical protein	0.0266	0.9982	1
Brugia malayi	Latrophilin receptor protein 2	0.0018	0.0334	0.0335
Schistosoma mansoni	acetylcholinesterase	0.0014	0.0182	0.0643
Loa Loa (eye worm)	hypothetical protein	0.002	0.0419	0.042
Echinococcus granulosus	carboxylesterase 5A	0.0082	0.2824	0.2829
Echinococcus multilocularis	neuroligin	0.0014	0.0182	0.0182
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0019	0.0377	0.3905
Echinococcus granulosus	survival motor neuron protein 1	0.0266	0.9982	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0027	0.0681	1
Schistosoma mansoni	hypothetical protein	0.0018	0.0334	0.1183
Echinococcus multilocularis	acetylcholinesterase	0.0082	0.2824	0.2829
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0018	0.0334	0.0335
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0032	0.0901	0.0903
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0056	0.1824	0.1827
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0054	0.1753	0.1756
Brugia malayi	latrophilin 2 splice variant baaae	0.0038	0.1134	0.1136
Loa Loa (eye worm)	hypothetical protein	0.0082	0.2824	0.2829
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0182	0.0182
Mycobacterium ulcerans	hypothetical protein	0.0027	0.0681	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0681	1
Loa Loa (eye worm)	carboxylesterase	0.0082	0.2824	0.2829
Entamoeba histolytica	hypothetical protein	0.004	0.1217	1
Echinococcus granulosus	GPCR family 2	0.0018	0.0334	0.0335
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0182	0.0182
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0034	0.0949	0.3363
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0681	0.0682
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0949	0.0951
Loa Loa (eye worm)	MH2 domain-containing protein	0.0134	0.4864	0.4872
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.0681	0.5
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.0681	0.0682
Brugia malayi	hypothetical protein	0.0266	0.9982	1
Schistosoma mansoni	BC026374 protein (S09 family)	0.0014	0.0182	0.0643
Echinococcus multilocularis	carboxylesterase 5A	0.0082	0.2824	0.2829
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.004	0.1217	0.1219
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.0681	0.0682
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.0681	0.0682
Entamoeba histolytica	hypothetical protein	0.004	0.1217	1
Onchocerca volvulus		0.0034	0.0949	0.0782
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0182	0.0182
Loa Loa (eye worm)	acetylcholinesterase 1	0.0082	0.2824	0.2829
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0027	0.0681	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.0419	0.042
Schistosoma mansoni	hypothetical protein	0.0018	0.0334	0.1183
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0182	0.0182
Onchocerca volvulus		0.0054	0.1753	0.16
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0019	0.0377	0.3905
Echinococcus multilocularis	para nitrobenzyl esterase	0.0014	0.0182	0.0182
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0034	0.0949	0.0951
Schistosoma mansoni	hypothetical protein	0.0038	0.1134	0.4017
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.002	0.0419	0.4752
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0182	0.0182
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0027	0.0681	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0018	0.0334	0.0335
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0034	0.0949	0.3363
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1824	0.1827
Schistosoma mansoni	hypothetical protein	0.0018	0.0334	0.1183
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0014	0.0182	0.0182
Brugia malayi	Carboxylesterase family protein	0.0014	0.0182	0.0182
Loa Loa (eye worm)	hypothetical protein	0.0038	0.1134	0.1136
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0014	0.0182	0.0643
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0334	0.0335
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0018	0.0334	0.0335
Brugia malayi	Pre-SET motif family protein	0.0034	0.0949	0.0951
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0014	0.0182	0.0643
Brugia malayi	hypothetical protein	0.004	0.1217	0.1219
Brugia malayi	Pre-SET motif family protein	0.0234	0.8743	0.8758
Loa Loa (eye worm)	hypothetical protein	0.002	0.0419	0.042
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0234	0.8743	0.8758
Entamoeba histolytica	hypothetical protein	0.004	0.1217	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0019	0.0377	0.3905
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0014	0.0182	0.0643
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0034	0.0949	0.3363
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0056	0.1824	0.1827
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0027	0.0681	0.5
Schistosoma mansoni	gliotactin	0.0014	0.0182	0.0643
Schistosoma mansoni	hypothetical protein	0.0054	0.1753	0.6208
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0018	0.0334	0.0335
Onchocerca volvulus		0.0027	0.0681	0.0509
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0056	0.1824	0.1827
Plasmodium falciparum	acyl-CoA synthetase	0.002	0.0419	0.5
Plasmodium vivax	SET domain protein, putative	0.0034	0.0949	1
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.002	0.0419	0.5
Schistosoma mansoni	hypothetical protein	0.0018	0.0334	0.1183
Brugia malayi	Carboxylesterase family protein	0.0082	0.2824	0.2829
Entamoeba histolytica	hypothetical protein	0.004	0.1217	1
Echinococcus granulosus	para nitrobenzyl esterase	0.0014	0.0182	0.0182
Loa Loa (eye worm)	hypothetical protein	0.0082	0.2824	0.2829

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 3 mM	Inhibition of mushroom tyrosinase assessed as 3,4-dihydroxy-L-phenylalanine oxidation	ChEMBL.	18996693
IC50 (binding)	= 14.04 uM	Inhibition of Electrophorus electricus AChE by Ellman's method	ChEMBL.	17574306
IC50 (binding)	= 64.27 uM	Inhibition of horse serum BuChE by Ellman's method	ChEMBL.	17574306

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: CHEMBL450898

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 957831