TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 644.537 | Formula: C28H30BrN5O6S
H donors: 1 H acceptors: 6 LogP: 5.91 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccccc1Oc1c(OCCOc2ncc(cn2)Br)nc(nc1NS(=O)(=O)c1ccc(cc1)C(C)(C)C)C
InChi: 1S/C28H30BrN5O6S/c1-18-32-25(34-41(35,36)21-12-10-19(11-13-21)28(2,3)4)24(40-23-9-7-6-8-22(23)37-5)26(33-18)38-14-15-39-27-30-16-20(29)17-31-27/h6-13,16-17H,14-15H2,1-5H3,(H,32,33,34)
InChiKey: FPWSONXCLFDXOT-UHFFFAOYSA-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Sus scrofa	Endothelin receptor ET-A	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
Brugia malayi	nuclear receptor RXR	0.0215	0.0414	0.0431
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0059	0.0058
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0048	0.0036	0.0048
Schistosoma mansoni	nuclear hormone receptor	0.0407	0.085	0.1276
Echinococcus multilocularis	ecdysone induced protein 78C	0.0407	0.085	0.1377
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0215	0.0414	0.0431
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0407	0.085	0.0889
Schistosoma mansoni	aldehyde dehydrogenase	0.0071	0.0088	0.0126
Loa Loa (eye worm)	hypothetical protein	0.0192	0.0362	0.0376
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0041	0.002	0.0025
Loa Loa (eye worm)	hypothetical protein	0.0192	0.0362	0.0376
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0071	0.0088	0.5
Brugia malayi	nuclear receptor NHR-88	0.0192	0.0362	0.0376
Loa Loa (eye worm)	hypothetical protein	0.0192	0.0362	0.0376
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.0006	0.0003
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0407	0.085	0.1377
Echinococcus multilocularis	FTZ F1 alpha	0.0407	0.085	0.1377
Brugia malayi	ecdysteroid receptor	0.0407	0.085	0.0889
Schistosoma mansoni	nuclear receptor	0.0192	0.0362	0.054
Schistosoma mansoni	nuclear hormone receptor	0.0192	0.0362	0.054
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0192	0.0362	0.054
Loa Loa (eye worm)	hypothetical protein	0.0407	0.085	0.0889
Echinococcus multilocularis	lysine specific demethylase 5A	0.0041	0.002	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0192	0.0362	0.0376
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0192	0.0362	0.0583
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0407	0.085	0.1276
Schistosoma mansoni	jumonji domain containing protein	0.0089	0.0128	0.0187
Brugia malayi	Nuclear hormone receptor E75	0.0192	0.0362	0.0376
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0407	0.085	0.0889
Trichomonas vaginalis	chromobox protein, putative	0.0049	0.0038	0.0687
Echinococcus granulosus	PHD finger protein rhinoceros	0.0034	0.0004	0.0002
Brugia malayi	tailless protein	0.0192	0.0362	0.0376
Loa Loa (eye worm)	hypothetical protein	0.0192	0.0362	0.0376
Loa Loa (eye worm)	hypothetical protein	0.0192	0.0362	0.0376
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0407	0.085	0.0889
Echinococcus granulosus	jumonji domain containing protein	0.0047	0.0034	0.0047
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0192	0.0362	0.0376
Loa Loa (eye worm)	hypothetical protein	0.0192	0.0362	0.0376
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0407	0.085	0.1276
Loa Loa (eye worm)	hypothetical protein	0.0407	0.085	0.0889
Loa Loa (eye worm)	hypothetical protein	0.0192	0.0362	0.0376
Loa Loa (eye worm)	nuclear hormone receptor	0.0192	0.0362	0.0376
Brugia malayi	nuclear hormone receptor	0.4226	0.9512	1
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0035	0.0006	0.0221
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0192	0.0362	0.0583
Trichomonas vaginalis	chromobox protein, putative	0.0082	0.0112	0.2008
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0407	0.085	0.0889
Echinococcus granulosus	lysine specific demethylase 5A	0.0041	0.002	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0407	0.085	0.0889
Echinococcus granulosus	neuropeptide s receptor	0.0544	0.1161	0.1747
Trichomonas vaginalis	chromobox protein, putative	0.0082	0.0112	0.2008
Schistosoma mansoni	thyroid hormone receptor	0.0407	0.085	0.1276
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0407	0.085	0.1276
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0041	0.002	0.0025
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0215	0.0414	0.0621
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.274	0.6143	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0407	0.085	0.0889
Brugia malayi	jmjC domain containing protein	0.0041	0.002	0.0017
Schistosoma mansoni	nuclear receptor nhr-48	0.0192	0.0362	0.054
Loa Loa (eye worm)	hypothetical protein	0.0407	0.085	0.0889
Onchocerca volvulus		0.0036	0.0008	0.0004
Brugia malayi	steroid hormone receptor	0.0407	0.085	0.0889
Brugia malayi	nuclear hormone receptor family member odr-7	0.0192	0.0362	0.0376
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0407	0.085	0.1276
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0046	0.003	0.0026
Loa Loa (eye worm)	heterochromatin protein 1	0.0082	0.0112	0.0113
Brugia malayi	Nuclear hormone receptor-like 1	0.0215	0.0414	0.0431
Onchocerca volvulus		0.0192	0.0362	0.0358
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0215	0.0414	0.0668
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0407	0.085	0.0889
Brugia malayi	Heterochromatin protein 1	0.0082	0.0112	0.0113
Brugia malayi	nuclear receptor NHR-67	0.0192	0.0362	0.0376
Loa Loa (eye worm)	hypothetical protein	0.0046	0.003	0.0028
Trichomonas vaginalis	conserved hypothetical protein	0.0046	0.003	0.0545
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0407	0.085	0.0889
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.2955	0.663	1
Loa Loa (eye worm)	hypothetical protein	0.0407	0.085	0.0889
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0407	0.085	0.1277
Loa Loa (eye worm)	jmjC domain-containing protein	0.0041	0.002	0.0017
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0407	0.085	0.1277
Echinococcus multilocularis	neuropeptide receptor A26	0.0544	0.1161	0.1884
Schistosoma mansoni	chromobox protein	0.0082	0.0112	0.0162
Loa Loa (eye worm)	steroid hormone receptor	0.0407	0.085	0.0889
Schistosoma mansoni	nuclear hormone receptor	0.0192	0.0362	0.054
Onchocerca volvulus		0.0192	0.0362	0.0358
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.0006	0.0003
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0407	0.085	0.1276
Schistosoma mansoni	zinc finger protein	0.0192	0.0362	0.054
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0192	0.0362	0.0376
Loa Loa (eye worm)	hypothetical protein	0.0192	0.0362	0.0376
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0192	0.0362	0.0542
Brugia malayi	nuclear receptor RXR	0.0192	0.0362	0.0376
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0407	0.085	0.0889
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0407	0.085	0.0889
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0407	0.085	0.0889
Trichomonas vaginalis	set domain proteins, putative	0.0277	0.0555	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.007	0.0086	0.0087
Echinococcus multilocularis	chromobox protein 1	0.0082	0.0112	0.0175
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0407	0.085	0.1377
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0071	0.0088	0.0128
Toxoplasma gondii	aldehyde dehydrogenase	0.0071	0.0088	1
Brugia malayi	chromobox protein homolog 3	0.0046	0.003	0.0028
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0407	0.085	0.0889
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0407	0.085	0.0889
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0071	0.0088	0.5
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0112	0.018	0.0287
Schistosoma mansoni	aldehyde dehydrogenase	0.0071	0.0088	0.0126
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0407	0.085	0.0889
Loa Loa (eye worm)	hypothetical protein	0.4034	0.9077	0.9542
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0071	0.0088	0.5
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0192	0.0362	0.054
Loa Loa (eye worm)	hypothetical protein	0.0215	0.0414	0.0431
Loa Loa (eye worm)	hypothetical protein	0.0192	0.0362	0.0376
Brugia malayi	photoreceptor-specific nuclear receptor	0.0407	0.085	0.0889
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0215	0.0414	0.0619
Schistosoma mansoni	coup transcription factor	0.0407	0.085	0.1276
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0407	0.085	0.0889
Loa Loa (eye worm)	hypothetical protein	0.0215	0.0414	0.0431
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0244	0.0479	0.05
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0407	0.085	0.1377
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0407	0.085	0.1277
Onchocerca volvulus		0.0407	0.085	0.0846
Echinococcus granulosus	neuropeptide receptor A26	0.0544	0.1161	0.1747
Echinococcus granulosus	peregrin	0.0034	0.0004	0.0002
Schistosoma mansoni	retinoic acid receptor RXR	0.2955	0.663	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0407	0.085	0.1277
Brugia malayi	Nuclear hormone receptor-like 1	0.0215	0.0414	0.0431
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0035	0.0006	0.0003
Echinococcus granulosus	ecdysone induced protein 78C	0.0407	0.085	0.1277
Loa Loa (eye worm)	hypothetical protein	0.0215	0.0414	0.0431
Echinococcus multilocularis	microtubule associated protein 2	0.0808	0.1758	0.2858
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0112	0.018	0.0267
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0192	0.0362	0.0542
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0192	0.0362	0.0376
Schistosoma mansoni	thyroid hormone receptor	0.0407	0.085	0.1276
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0192	0.0362	0.0542
Trichomonas vaginalis	conserved hypothetical protein	0.0046	0.003	0.0545
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0049	0.0038	0.0034
Brugia malayi	hypothetical protein	0.0192	0.0362	0.0376
Brugia malayi	ecdysone receptor	0.0192	0.0362	0.0376
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0407	0.085	0.0889
Loa Loa (eye worm)	hypothetical protein	0.0192	0.0362	0.0376
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0071	0.0088	0.5
Echinococcus multilocularis	nuclear receptor nhr 48	0.0192	0.0362	0.0583
Giardia lamblia	PHD finger protein 15	0.0034	0.0004	0.5
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0192	0.0362	0.0358
Brugia malayi	nuclear hormone receptor	0.0407	0.085	0.0889
Loa Loa (eye worm)	hypothetical protein	0.0215	0.0414	0.0431
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0071	0.0088	0.5
Schistosoma mansoni	chromobox protein	0.0082	0.0112	0.0162
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0192	0.0362	0.0358
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0215	0.0414	0.0619
Loa Loa (eye worm)	hypothetical protein	0.0407	0.085	0.0889
Loa Loa (eye worm)	hypothetical protein	0.0192	0.0362	0.0376
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0407	0.085	0.0889
Brugia malayi	hypothetical protein	0.0192	0.0362	0.0376
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0407	0.085	0.0889
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.004	0.0018	0.0021
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0407	0.085	0.1377
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0407	0.085	0.0889
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0071	0.0088	0.0136
Echinococcus granulosus	nuclear receptor nhr 48	0.0192	0.0362	0.0542
Brugia malayi	Pre-SET motif family protein	0.0244	0.0479	0.05
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0192	0.0362	0.0583
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0407	0.085	0.0889
Schistosoma mansoni	microtubule-associated protein tau	0.0808	0.1758	0.2648
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0407	0.085	0.1377
Plasmodium vivax	SET domain protein, putative	0.0035	0.0006	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0407	0.085	0.1277
Brugia malayi	hypothetical protein	0.0215	0.0414	0.0431
Echinococcus granulosus	thyroid hormone receptor alpha	0.0192	0.0362	0.0542
Echinococcus multilocularis	chromobox protein 1	0.0082	0.0112	0.0175
Brugia malayi	nuclear receptor NHR-88	0.0407	0.085	0.0889
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.4226	0.9512	1
Brugia malayi	Pre-SET motif family protein	0.0035	0.0006	0.0002
Loa Loa (eye worm)	hypothetical protein	0.0215	0.0414	0.0431
Trichomonas vaginalis	chromobox protein, putative	0.0049	0.0038	0.0687
Loa Loa (eye worm)	hypothetical protein	0.0407	0.085	0.0889
Schistosoma mansoni	nuclear receptor	0.0192	0.0362	0.054
Echinococcus granulosus	FTZ F1 alpha	0.0407	0.085	0.1277
Brugia malayi	Nuclear hormone receptor E75	0.0192	0.0362	0.0376
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0407	0.085	0.0889
Echinococcus multilocularis	jumonji domain containing protein	0.0047	0.0034	0.0049
Brugia malayi	conserved hypotetical protein	0.0192	0.0362	0.0376
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.0006	0.0003
Brugia malayi	hypothetical protein	0.0215	0.0414	0.0431
Onchocerca volvulus	Protein ultraspiracle homolog	0.0407	0.085	0.0846
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0407	0.085	0.1276
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0035	0.0006	0.0003
Echinococcus granulosus	chromobox protein 1	0.0082	0.0112	0.0164
Schistosoma mansoni	RAR-like nuclear receptor	0.0407	0.085	0.1276
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0407	0.085	0.1276
Echinococcus granulosus	chromobox protein 1	0.0082	0.0112	0.0164
Plasmodium falciparum	phd finger protein, putative	0.0034	0.0004	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0407	0.085	0.1277
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0192	0.0362	0.0583
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0006	0.0002
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0192	0.0362	0.0542
Brugia malayi	Nuclear hormone receptor-like 1	0.0407	0.085	0.0889
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0008	0.0004
Echinococcus multilocularis	neuropeptide s receptor	0.0544	0.1161	0.1884
Brugia malayi	orphan nuclear receptor NR2E1	0.0192	0.0362	0.0376
Brugia malayi	jmjC domain containing protein	0.0112	0.018	0.0185
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0407	0.085	0.1377
Loa Loa (eye worm)	hypothetical protein	0.0192	0.0362	0.0376
Onchocerca volvulus		0.0277	0.0555	0.0552
Loa Loa (eye worm)	DR-78	0.0192	0.0362	0.0376
Onchocerca volvulus		0.0048	0.0036	0.0032
Brugia malayi	Steroid receptor seven-up type 2	0.0407	0.085	0.0889
Echinococcus granulosus	microtubule associated protein 2	0.0808	0.1758	0.2649
Loa Loa (eye worm)	hypothetical protein	0.0407	0.085	0.0889
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0407	0.085	0.1377
Onchocerca volvulus	Bile acid receptor homolog	0.0407	0.085	0.0846
Echinococcus granulosus	histone lysine methyltransferase setb	0.0035	0.0006	0.0004

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2.7 nM	In vitro inhibition of [125 I]ET-1 binding to Endothelin A receptor in porcine aortic membrane.	ChEMBL.	11738578
IC50 (binding)	= 2.7 nM	In vitro inhibition of [125 I]ET-1 binding to Endothelin A receptor in porcine aortic membrane.	ChEMBL.	11738578

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

No external resources registered for this compound

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 287155