TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 551.541 | Formula: C29H29NO10
H donors: 2 H acceptors: 4 LogP: 1.7 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: CCOc1ccc2c(c1)[C@@H](N([C@@H]2c1ccc2c(c1)OCO2)CC(=O)O)c1ccc(c(c1OCC(=O)O)OC)OC
InChi: 1S/C29H29NO10/c1-4-37-17-6-7-18-20(12-17)27(19-8-10-22(35-2)29(36-3)28(19)38-14-25(33)34)30(13-24(31)32)26(18)16-5-9-21-23(11-16)40-15-39-21/h5-12,26-27H,4,13-15H2,1-3H3,(H,31,32)(H,33,34)/t26-,27+/m1/s1
InChiKey: AEBFVYQCTDATBZ-SXOMAYOGSA-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	endothelin receptor type B	Starlite/ChEMBL	References

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	short chain dehydrogenase	0.0064	0.0266	0.0266
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0064	0.0266	0.1588
Mycobacterium ulcerans	3-ketoacyl-ACP reductase	0.0064	0.0266	0.0266
Brugia malayi	bZIP transcription factor family protein	0.0088	0.0463	0.4113
Schistosoma mansoni	jun-related protein	0.0072	0.033	0.0661
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.0088	0.0463	0.0952
Brugia malayi	TAR-binding protein	0.0064	0.026	0.2188
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0062	0.0247	0.0479
Echinococcus granulosus	tar DNA binding protein	0.0064	0.026	0.0506
Echinococcus granulosus	3 oxoacyl acyl carrier protein reductase	0.0064	0.0266	0.0519
Echinococcus granulosus	Polycystic kidney disease protein	0.0162	0.1083	0.2313
Mycobacterium ulcerans	3-ketoacyl-ACP reductase	0.0064	0.0266	0.0266
Echinococcus granulosus	nuclear factor of activated T cells 5	0.0072	0.0331	0.0663
Mycobacterium ulcerans	3-ketoacyl-ACP reductase	0.0064	0.0266	0.0266
Onchocerca volvulus		0.0206	0.1447	1
Trichomonas vaginalis	conserved hypothetical protein	0.1227	1	1
Toxoplasma gondii	2,4-dienoyl CoA reductase 2, peroxisomal family protein	0.0064	0.0266	0.0345
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.026	0.0506
Mycobacterium ulcerans	carbonic anhydrase	0.0508	0.3983	0.3983
Echinococcus multilocularis	RUN	0.0162	0.1083	0.2313
Plasmodium vivax	multidomain scavenger receptor, putative	0.0162	0.1083	0.1407
Trypanosoma cruzi	oxidoreductase-like protein, putative	0.0064	0.0266	1
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.026	0.0506
Mycobacterium ulcerans	3-ketoacyl-ACP reductase	0.0064	0.0266	0.0266
Loa Loa (eye worm)	TAR-binding protein	0.0064	0.026	0.1527
Toxoplasma gondii	short chain dehydrogenase family protein, putative	0.0064	0.0266	0.0345
Plasmodium falciparum	3-oxoacyl-[acyl-carrier-protein] reductase	0.0064	0.0266	0.0345
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.026	0.0506
Echinococcus granulosus	lipoxygenase domain containing protein	0.0162	0.1083	0.2313
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0111	0.0181
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0064	0.0266	0.0266
Schistosoma mansoni	rab6-interacting	0.0162	0.1083	0.2313
Leishmania major	carbonic anhydrase family protein, putative	0.0508	0.3983	1
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0062	0.0247	0.1398
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0111	0.0181
Onchocerca volvulus		0.0162	0.1083	0.692
Trypanosoma brucei	beta-ketoacyl-ACP reductase	0.0064	0.0266	1
Entamoeba histolytica	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0064	0.0266	0.0598
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0064	0.0266	0.0266
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.058	0.4585	1
Brugia malayi	Furin-like cysteine rich region family protein	0.0062	0.0247	0.2069
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0064	0.0266	0.0266
Onchocerca volvulus		0.0066	0.0282	0.0135
Mycobacterium ulcerans	enoyl-(acyl carrier protein) reductase	0.0952	0.7696	0.7696
Mycobacterium ulcerans	short chain dehydrogenase	0.0064	0.0266	0.0266
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0137	0.0872	0.185
Brugia malayi	hypothetical protein	0.0162	0.1083	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0111	0.0181
Schistosoma mansoni	lipoxygenase	0.0289	0.2142	0.4638
Mycobacterium leprae	Probable transmembrane transport protein	0.0237	0.1714	0.1949
Mycobacterium ulcerans	short chain dehydrogenase	0.0064	0.0266	0.0266
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0064	0.0266	0.0266
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0111	0.0181
Wolbachia endosymbiont of Brugia malayi	enoyl-ACP reductase	0.0952	0.7696	1
Onchocerca volvulus	Putative sulfate transporter	0.0206	0.1447	1
Loa Loa (eye worm)	TK/INSR protein kinase	0.0137	0.0872	0.7826
Mycobacterium ulcerans	oxidoreductase	0.0064	0.0266	0.0266
Trypanosoma cruzi	beta-ketoacyl-ACP reductase	0.0064	0.0266	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0111	0.0181
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0351	0.2462
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0064	0.0266	0.0266
Mycobacterium tuberculosis	Beta-carbonic anhydrase	0.0979	0.7923	1
Echinococcus multilocularis	nuclear factor of activated T cells 5	0.0072	0.0331	0.0663
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0162	0.1083	0.2313
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.058	0.4585	1
Echinococcus granulosus	insulin receptor	0.0137	0.0872	0.185
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0266	0.1588
Mycobacterium ulcerans	short chain dehydrogenase	0.0064	0.0266	0.0266
Echinococcus granulosus	jun protein	0.0088	0.0463	0.0952
Mycobacterium ulcerans	3-oxoacyl-ACP reductase	0.0064	0.0266	0.0266
Schistosoma mansoni	polycystin 1-related	0.0162	0.1083	0.2313
Schistosoma mansoni	3-oxoacyl-[ACP] reductase	0.0064	0.0266	0.0519
Loa Loa (eye worm)	oxidoreductase	0.0064	0.0266	0.1588
Echinococcus granulosus	epidermal growth factor receptor	0.0062	0.0247	0.0479
Mycobacterium ulcerans	3-alpha-hydroxysteroid dehydrogenase	0.0064	0.0266	0.0266
Loa Loa (eye worm)	hypothetical protein	0.0162	0.1083	1
Schistosoma mansoni	hypothetical protein	0.0162	0.1083	0.2313
Mycobacterium ulcerans	epoxide hydrolase EphA	0.0875	0.705	0.705
Chlamydia trachomatis	oxoacy-ACP reductase	0.0064	0.0266	0.0345
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0111	0.0181
Echinococcus granulosus	lipoxygenase domain containing protein	0.0162	0.1083	0.2313
Mycobacterium leprae	CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)	0.0508	0.3983	0.5003
Plasmodium vivax	enoyl-acyl carrier protein reductase	0.0952	0.7696	1
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.026	0.0506
Mycobacterium ulcerans	short chain dehydrogenase	0.0064	0.0266	0.0266
Schistosoma mansoni	tyrosine kinase	0.0062	0.0247	0.0479
Chlamydia trachomatis	enoyl-acyl-carrier protein reductase	0.0952	0.7696	1
Trypanosoma cruzi	beta-ketoacyl-ACP reductase	0.0064	0.0266	1
Schistosoma mansoni	loxhd1	0.0162	0.1083	0.2313
Schistosoma mansoni	tyrosine kinase	0.0061	0.0238	0.0458
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0111	0.0181
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.026	0.0506
Brugia malayi	Doublecortin family protein	0.0162	0.1083	1
Echinococcus granulosus	RUN	0.0162	0.1083	0.2313
Toxoplasma gondii	enoyl-acyl carrier reductase ENR	0.0952	0.7696	1
Mycobacterium tuberculosis	NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase)	0.0952	0.7696	0.9703
Echinococcus multilocularis	3 oxoacyl acyl carrier protein reductase	0.0064	0.0266	0.0519
Mycobacterium ulcerans	3-oxoacyl-ACP reductase	0.0064	0.0266	0.0266
Mycobacterium ulcerans	short chain dehydrogenase	0.0064	0.0266	0.0266
Mycobacterium ulcerans	short chain dehydrogenase	0.0064	0.0266	0.0266
Loa Loa (eye worm)	doublecortin family protein	0.0162	0.1083	1
Brugia malayi	Protein kinase domain containing protein	0.0076	0.036	0.3138
Trypanosoma brucei	pteridine reductase 1	0.0064	0.0266	1
Echinococcus multilocularis	jun protein	0.0088	0.0463	0.0952
Loa Loa (eye worm)	hypothetical protein	0.0162	0.1083	1
Schistosoma mansoni	tyrosine kinase	0.0061	0.0238	0.0458
Mycobacterium ulcerans	short chain dehydrogenase	0.0064	0.0266	0.0266
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0064	0.0266	0.0266
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0137	0.0872	0.185
Schistosoma mansoni	tyrosine kinase	0.0137	0.0872	0.185
Echinococcus multilocularis	Polycystic kidney disease protein	0.0162	0.1083	0.2313
Echinococcus granulosus	epidermal growth factor receptor	0.0062	0.0247	0.0479
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0064	0.0266	0.2245
Mycobacterium ulcerans	short chain dehydrogenase	0.0064	0.0266	0.0266
Trypanosoma brucei	oxidoreductase-like protein	0.0064	0.0266	1
Onchocerca volvulus		0.0162	0.1083	0.692
Toxoplasma gondii	3-ketoacyl-(acyl-carrier-protein) reductase	0.0064	0.0266	0.0345
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.0088	0.0463	0.0952
Mycobacterium ulcerans	20-beta-hydroxysteroid dehydrogenase FabG3	0.0064	0.0266	0.0266
Schistosoma mansoni	dihydropteridine reductase	0.0064	0.0266	0.0519
Mycobacterium ulcerans	short chain dehydrogenase	0.0064	0.0266	0.0266
Loa Loa (eye worm)	retinol dehydrogenase 12	0.0064	0.0266	0.1588
Echinococcus multilocularis	epidermal growth factor receptor	0.0062	0.0247	0.0479
Mycobacterium ulcerans	short chain dehydrogenase	0.0064	0.0266	0.0266
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0064	0.0266	0.0266
Entamoeba histolytica	carbonic anhydrase, putative	0.0508	0.3983	1
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0064	0.0266	0.0266
Brugia malayi	RNA recognition motif domain containing protein	0.0064	0.026	0.2188
Schistosoma mansoni	tyrosine kinase	0.0062	0.0247	0.0479
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0414	0.3116
Plasmodium falciparum	LCCL domain-containing protein	0.0162	0.1083	0.1407
Echinococcus multilocularis	epidermal growth factor receptor	0.0062	0.0247	0.0479
Schistosoma mansoni	lipoxygenase	0.058	0.4585	1
Brugia malayi	RNA binding protein	0.0064	0.026	0.2188
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0064	0.026	0.1527
Trichomonas vaginalis	conserved hypothetical protein	0.1227	1	1
Schistosoma mansoni	tyrosine kinase	0.0137	0.0872	0.185
Schistosoma mansoni	tyrosine kinase	0.0062	0.0247	0.0479
Brugia malayi	hypothetical protein	0.0162	0.1083	1
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0064	0.0266	0.2245
Echinococcus multilocularis	insulin receptor	0.0137	0.0872	0.185
Mycobacterium leprae	NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE)	0.0952	0.7696	1
Schistosoma mansoni	carbonic anhydrase	0.0508	0.3983	0.8679
Mycobacterium ulcerans	hypothetical protein	0.0109	0.0641	0.0641
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0162	0.1083	0.2313
Schistosoma mansoni	hypothetical protein	0.0072	0.033	0.0661
Plasmodium falciparum	enoyl-acyl carrier reductase	0.0952	0.7696	1
Brugia malayi	hypothetical protein	0.0066	0.0282	0.2396
Mycobacterium ulcerans	3-ketoacyl-ACP reductase	0.0064	0.0266	0.0266
Echinococcus multilocularis	tar DNA binding protein	0.0064	0.026	0.0506
Mycobacterium tuberculosis	Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase)	0.0485	0.379	0.4603
Mycobacterium ulcerans	short chain dehydrogenase	0.0064	0.0266	0.0266
Loa Loa (eye worm)	RNA binding protein	0.0064	0.026	0.1527
Mycobacterium tuberculosis	Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase)	0.0875	0.705	0.886
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.0111	0.0781
Brugia malayi	Protein kinase domain containing protein	0.0137	0.0872	0.7996
Schistosoma mansoni	tyrosine kinase	0.0061	0.0238	0.0458
Schistosoma mansoni	rab6-interacting	0.0162	0.1083	0.2313
Plasmodium vivax	3-oxoacyl-[acyl-carrier-protein] reductase, putative	0.0064	0.0266	0.0345
Mycobacterium tuberculosis	Probable conserved transmembrane protein	0.0237	0.1714	0.1891
Mycobacterium tuberculosis	Beta-carbonic anhydrase CanB	0.026	0.1906	0.2143

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 96 nM	In vitro inhibition of [125I]-ET-1 binding to CHO cells expressing recombinant human Endothelin A receptor	ChEMBL.	11425549
IC50 (binding)	= 96 nM	In vitro inhibition of [125I]-ET-1 binding to CHO cells expressing recombinant human Endothelin A receptor	ChEMBL.	11425549
Inhibition (binding)	= 27 %	Inhibition of [125I]-ET-1 binding to CHO cells expressing human Endothelin B receptor at a concentration of 1 uM	ChEMBL.	11425549
Inhibition (binding)	= 27 %	Inhibition of [125I]-ET-1 binding to CHO cells expressing human Endothelin B receptor at a concentration of 1 uM	ChEMBL.	11425549

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: CHEMBL298664

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 72851