TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 702.714 | Formula: C36H41F3N2O9
H donors: 3 H acceptors: 5 LogP: 3.71 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)C(F)(F)F.COCCOc1ccc(cc1)[C@@H]1N(CC(=O)NC(C(C)(C)C)c2ccccc2)C[C@@H]([C@H]1C(=O)O)c1ccc2c(c1)OCO2
InChi: 1S/C34H40N2O7.C2HF3O2/c1-34(2,3)32(23-8-6-5-7-9-23)35-29(37)20-36-19-26(24-12-15-27-28(18-24)43-21-42-27)30(33(38)39)31(36)22-10-13-25(14-11-22)41-17-16-40-4;3-2(4,5)1(6)7/h5-15,18,26,30-32H,16-17,19-21H2,1-4H3,(H,35,37)(H,38,39);(H,6,7)/t26-,30-,31+,32?;/m1./s1
InChiKey: SWECNIZLZAKYPP-QIHHVIPOSA-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
Chlamydia trachomatis	monooxygenase	0.0063	0.627	0.5
Mycobacterium ulcerans	FAD-linked oxidoreductase	0.0063	0.627	0.5
Echinococcus granulosus	tar DNA binding protein	0.0061	0.6025	0.961
Brugia malayi	intermediate filament protein	0.0018	0.1092	0.0991
Toxoplasma gondii	FAD binding domain-containing protein	0.0063	0.627	0.5
Mycobacterium ulcerans	membrane-associated oxidoreductase	0.0063	0.627	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0023	0.1649	0.1554
Loa Loa (eye worm)	hypothetical protein	0.0023	0.1649	0.1649
Brugia malayi	RNA binding protein	0.0061	0.6025	0.598
Loa Loa (eye worm)	transcription factor SMAD2	0.0096	1	1
Loa Loa (eye worm)	TAR-binding protein	0.0061	0.6025	0.6025
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.4068	0.6487
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0034	0.2884	0.2803
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0011	0.0216	0.0105
Mycobacterium ulcerans	hypothetical protein	0.0063	0.627	0.5
Trypanosoma brucei	kynurenine 3-monooxygenase, putative	0.0063	0.627	0.5
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0011	0.0216	0.0344
Brugia malayi	RNA recognition motif domain containing protein	0.0061	0.6025	0.598
Loa Loa (eye worm)	hypothetical protein	0.0034	0.2884	0.2884
Onchocerca volvulus		0.0018	0.1092	0.5
Echinococcus multilocularis	lamin	0.0018	0.1092	0.1742
Echinococcus granulosus	GPCR family 2	0.0011	0.0216	0.0344
Brugia malayi	Intermediate filament tail domain containing protein	0.0018	0.1092	0.0991
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0034	0.2884	0.2884
Echinococcus granulosus	intermediate filament protein	0.0018	0.1092	0.1742
Wolbachia endosymbiont of Brugia malayi	2-polyprenyl-6-methoxyphenol 4-hydroxylase	0.0063	0.627	0.5
Mycobacterium tuberculosis	Possible oxidoreductase	0.0063	0.627	0.5
Echinococcus granulosus	lamin dm0	0.0018	0.1092	0.1742
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.001	0.0112	0.0112
Echinococcus multilocularis	tar DNA binding protein	0.0061	0.6025	0.961
Schistosoma mansoni	lamin	0.0018	0.1092	0.1448
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0216	0.0216
Mycobacterium ulcerans	hypothetical protein	0.0063	0.627	0.5
Echinococcus granulosus	ubiquinone biosynthesis monooxygenase COQ6	0.0063	0.627	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0011	0.0216	0.0344
Loa Loa (eye worm)	hypothetical protein	0.0018	0.1092	0.1092
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.6025	0.9596
Loa Loa (eye worm)	intermediate filament protein	0.0018	0.1092	0.1092
Echinococcus multilocularis	GPCR, family 2	0.0011	0.0216	0.0344
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.4068	0.6362
Echinococcus granulosus	lamin	0.0018	0.1092	0.1742
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.6025	0.9596
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0011	0.0216	0.0344
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0011	0.0216	0.0216
Loa Loa (eye worm)	hypothetical protein	0.0063	0.627	0.627
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.6025	0.9596
Loa Loa (eye worm)	RNA binding protein	0.0061	0.6025	0.6025
Mycobacterium tuberculosis	Possible oxidoreductase	0.0063	0.627	0.5
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0011	0.0216	0.0344
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.4068	0.6487
Trypanosoma brucei	Monooxygenase, putative	0.0063	0.627	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0063	0.627	0.5
Mycobacterium ulcerans	oxidoreductase	0.0063	0.627	0.5
Echinococcus multilocularis	protein MICAL 3	0.0063	0.627	1
Trypanosoma cruzi	Monooxygenase, putative	0.0063	0.627	0.5
Brugia malayi	Latrophilin receptor protein 2	0.0011	0.0216	0.0105
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.4068	0.4
Schistosoma mansoni	hypothetical protein	0.0023	0.1649	0.2367
Mycobacterium ulcerans	FAD-dependent oxidoreductase	0.0063	0.627	0.5
Mycobacterium ulcerans	oxidoreductase GMC-type	0.0063	0.627	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.0096	1	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0034	0.2884	0.2803
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.4068	0.4068
Mycobacterium tuberculosis	Probable oxidoreductase	0.0063	0.627	0.5
Mycobacterium leprae	possibleputative FAD-linked oxidoreductase	0.0063	0.627	0.5
Mycobacterium ulcerans	oxidoreductase	0.0063	0.627	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.4068	0.6487
Echinococcus multilocularis	musashi	0.0018	0.1092	0.1742
Brugia malayi	TAR-binding protein	0.0061	0.6025	0.598
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0061	0.6025	0.6025
Leishmania major	hypothetical protein, conserved	0.0063	0.627	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.6025	0.9596
Toxoplasma gondii	FAD binding domain-containing protein	0.0063	0.627	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.4068	0.6362
Mycobacterium ulcerans	hypothetical protein	0.0063	0.627	0.5
Schistosoma mansoni	monoxygenase	0.0063	0.627	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.4068	0.6362
Echinococcus multilocularis	lamin dm0	0.0018	0.1092	0.1742
Echinococcus granulosus	protein MICAL 3	0.0063	0.627	1
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.6025	0.9596
Plasmodium vivax	FAD-dependent monooxygenase, putative	0.0063	0.627	0.5
Echinococcus multilocularis	ubiquinone biosynthesis monooxygenase COQ6	0.0063	0.627	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0018	0.1092	0.1092
Trypanosoma cruzi	hypothetical protein, conserved	0.0063	0.627	0.5
Onchocerca volvulus		0.0018	0.1092	0.5
Mycobacterium tuberculosis	Possible oxidoreductase	0.0063	0.627	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.4068	0.6487
Loa Loa (eye worm)	hypothetical protein	0.0018	0.1054	0.1054
Plasmodium falciparum	FAD-dependent monooxygenase, putative	0.0063	0.627	0.5
Schistosoma mansoni	intermediate filament proteins	0.0018	0.1092	0.1448
Leishmania major	hypothetical protein, conserved	0.0063	0.627	0.5
Schistosoma mansoni	lamin	0.0018	0.1092	0.1448
Mycobacterium tuberculosis	Probable oxidoreductase	0.0063	0.627	0.5
Schistosoma mansoni	hypothetical protein	0.0063	0.627	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2.2 nM	Binding ability determined by the displacement of [125 I]ET-3 from the human Endothelin B receptor	ChEMBL.	10479299
IC50 (binding)	= 2.2 nM	Binding ability determined by the displacement of [125 I]ET-3 from the human Endothelin B receptor	ChEMBL.	10479299
IC50 (binding)	= 488 nM	Binding ability determined by the displacement of [125I]-ET-1 from the human endothelin A receptor	ChEMBL.	10479299
IC50 (binding)	= 488 nM	Binding ability determined by the displacement of [125I]-ET-1 from the human endothelin A receptor	ChEMBL.	10479299
Ratio (binding)	= 221.8	Ratio of binding affinity towards human endothelin receptor type A to human endothelin receptor type B (hETA to hETB)	ChEMBL.	10479299
Ratio (binding)	= 221.8	Ratio of binding affinity towards human endothelin receptor type A to human endothelin receptor type B (hETA to hETB)	ChEMBL.	10479299

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: CHEMBL123408

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 212059