TDR Targets

Basic information

Technical information

TDR Targets ID: 316526
Name: N-[3-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]pro pyl]-4-phenylbenzenesulfonamide
MW: 506.615 | Formula: C31H26N2O3S
H donors: 2 H acceptors: 2 LogP: 7.05 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: O=S(=O)(c1ccc(cc1)c1ccccc1)NCCCc1c([nH]c2c1cccc2)c1cc2c(o1)cccc2
InChi: 1S/C31H26N2O3S/c34-37(35,25-18-16-23(17-19-25)22-9-2-1-3-10-22)32-20-8-13-27-26-12-5-6-14-28(26)33-31(27)30-21-24-11-4-7-15-29(24)36-30/h1-7,9-12,14-19,21,32-33H,8,13,20H2
InChiKey: QCRBXWBUEHPHSF-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

N-[3-[2-(benzofuran-2-yl)-1H-indol-3-yl]propyl]-4-phenyl-benzenesulfonamide
N-[3-[2-(2-benzofuranyl)-1H-indol-3-yl]propyl]-4-phenylbenzenesulfonamide
N-[3-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]propyl]-4-phenyl-benzenesulfonamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Oryctolagus cuniculus	Arachidonate 15-lipoxygenase	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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus multilocularis	arachidonate 5 lipoxygenase	Arachidonate 15-lipoxygenase	663 aa	676 aa	22.5 %
Echinococcus granulosus	arachidonate 5 lipoxygenase	Arachidonate 15-lipoxygenase	663 aa	676 aa	23.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0062	0.3041	0.3041
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0062	0.3041	0.2981
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0062	0.3041	0.9137
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0062	0.3041	0.2981
Loa Loa (eye worm)	hypothetical protein	0.0062	0.3041	0.3041
Echinococcus granulosus	intermediate filament protein	0.0026	0.0833	0.2502
Schistosoma mansoni	nuclear receptor	0.0029	0.1024	0.1269
Loa Loa (eye worm)	steroid hormone receptor	0.0062	0.3041	0.3041
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0029	0.1024	0.3077
Loa Loa (eye worm)	hypothetical protein	0.0033	0.124	0.124
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0029	0.1024	0.3077
Loa Loa (eye worm)	hypothetical protein	0.0062	0.3041	0.3041
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0029	0.1024	0.3077
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0062	0.3041	0.2981
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0062	0.3041	0.2981
Echinococcus multilocularis	musashi	0.0026	0.0833	0.2502
Echinococcus granulosus	FTZ F1 alpha	0.0062	0.3041	0.9137
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0062	0.3041	0.9137
Plasmodium falciparum	LCCL domain-containing protein	0.0024	0.0689	0.5
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0033	0.124	0.3726
Brugia malayi	hypothetical protein	0.0033	0.124	0.1165
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0062	0.3041	0.3041
Echinococcus granulosus	lipoxygenase domain containing protein	0.0024	0.0689	0.2071
Loa Loa (eye worm)	hypothetical protein	0.0029	0.1024	0.1024
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0062	0.3041	0.3041
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0014	0.0085	0.0085
Brugia malayi	hypothetical protein	0.0029	0.1024	0.0947
Loa Loa (eye worm)	hypothetical protein	0.0029	0.1024	0.1024
Loa Loa (eye worm)	hypothetical protein	0.0029	0.1024	0.1024
Loa Loa (eye worm)	hypothetical protein	0.0062	0.3041	0.3041
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0062	0.3041	0.9137
Schistosoma mansoni	lamin	0.0026	0.0833	0.0544
Echinococcus granulosus	lamin dm0	0.0026	0.0833	0.2502
Brugia malayi	Nuclear hormone receptor-like 1	0.0033	0.124	0.1165
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0062	0.3041	0.2981
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0062	0.3041	0.2526
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0175	1	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0062	0.3041	0.8911
Schistosoma mansoni	thyroid hormone receptor	0.0062	0.3041	0.8911
Onchocerca volvulus	Bile acid receptor homolog	0.0062	0.3041	0.2526
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0024	0.0689	0.2071
Onchocerca volvulus	Protein ultraspiracle homolog	0.0062	0.3041	0.2526
Brugia malayi	ecdysteroid receptor	0.0062	0.3041	0.2981
Brugia malayi	hypothetical protein	0.0029	0.1024	0.0947
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0033	0.124	0.3726
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0803	0.0803
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0062	0.3041	0.3041
Brugia malayi	orphan nuclear receptor NR2E1	0.0029	0.1024	0.0947
Loa Loa (eye worm)	hypothetical protein	0.0033	0.124	0.124
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0029	0.1024	0.1269
Loa Loa (eye worm)	nuclear hormone receptor	0.0029	0.1024	0.1024
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0062	0.3041	0.2981
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0689	0.0689
Brugia malayi	hypothetical protein	0.0033	0.124	0.1165
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0062	0.3041	0.2981
Brugia malayi	Intermediate filament tail domain containing protein	0.0026	0.0833	0.0754
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0029	0.1024	0.036
Brugia malayi	tailless protein	0.0029	0.1024	0.0947
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0033	0.124	0.124
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0029	0.1024	0.3077
Echinococcus granulosus	thyroid hormone receptor alpha	0.0029	0.1024	0.3077
Loa Loa (eye worm)	hypothetical protein	0.0029	0.1024	0.1024
Echinococcus granulosus	Polycystic kidney disease protein	0.0024	0.0689	0.2071
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0029	0.1024	0.3077
Echinococcus granulosus	nuclear receptor nhr 48	0.0029	0.1024	0.3077
Brugia malayi	photoreceptor-specific nuclear receptor	0.0062	0.3041	0.2981
Schistosoma mansoni	coup transcription factor	0.0062	0.3041	0.8911
Echinococcus multilocularis	lamin	0.0026	0.0833	0.2502
Echinococcus multilocularis	nuclear receptor nhr 48	0.0029	0.1024	0.3077
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0833	0.0833
Loa Loa (eye worm)	hypothetical protein	0.0062	0.3041	0.3041
Brugia malayi	nuclear receptor RXR	0.0029	0.1024	0.0947
Brugia malayi	Nuclear hormone receptor-like 1	0.0033	0.124	0.1165
Echinococcus multilocularis	FTZ F1 alpha	0.0062	0.3041	0.9137
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0067	0.3329	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0062	0.3041	0.8911
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0062	0.3041	0.3041
Brugia malayi	nuclear receptor NHR-88	0.0062	0.3041	0.2981
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0029	0.1024	0.1024
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0062	0.3041	0.2981
Loa Loa (eye worm)	hypothetical protein	0.0062	0.3041	0.3041
Brugia malayi	nuclear receptor RXR	0.0033	0.124	0.1165
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0062	0.3041	0.9137
Loa Loa (eye worm)	hypothetical protein	0.0029	0.1024	0.1024
Echinococcus multilocularis	RUN	0.0024	0.0689	0.2071
Loa Loa (eye worm)	hypothetical protein	0.0029	0.1024	0.1024
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0067	0.3329	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0062	0.3041	0.2981
Plasmodium vivax	multidomain scavenger receptor, putative	0.0024	0.0689	0.5
Echinococcus granulosus	lamin	0.0026	0.0833	0.2502
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0024	0.0689	0.2071
Brugia malayi	steroid hormone receptor	0.0062	0.3041	0.2981
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0062	0.3041	0.2981
Loa Loa (eye worm)	hypothetical protein	0.0029	0.1024	0.1024
Loa Loa (eye worm)	hypothetical protein	0.0029	0.1024	0.1024
Brugia malayi	hypothetical protein	0.0024	0.0689	0.0609
Echinococcus granulosus	RUN	0.0024	0.0689	0.2071
Schistosoma mansoni	nuclear hormone receptor	0.0062	0.3041	0.8911
Brugia malayi	intermediate filament protein	0.0026	0.0833	0.0754
Brugia malayi	hypothetical protein	0.0024	0.0689	0.0609
Brugia malayi	Steroid receptor seven-up type 2	0.0062	0.3041	0.2981
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0029	0.1024	0.3077
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0029	0.1024	0.3077
Brugia malayi	nuclear hormone receptor	0.0029	0.1024	0.0947
Loa Loa (eye worm)	hypothetical protein	0.0029	0.1024	0.1024
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0062	0.3041	0.9137
Loa Loa (eye worm)	hypothetical protein	0.0033	0.124	0.124
Loa Loa (eye worm)	hypothetical protein	0.0033	0.124	0.124
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0062	0.3041	0.9137
Onchocerca volvulus		0.0062	0.3041	0.2526
Schistosoma mansoni	nuclear receptor nhr-48	0.0029	0.1024	0.1269
Loa Loa (eye worm)	hypothetical protein	0.0033	0.124	0.124
Brugia malayi	Nuclear hormone receptor E75	0.0029	0.1024	0.0947
Echinococcus granulosus	ecdysone induced protein 78C	0.0062	0.3041	0.9137
Onchocerca volvulus		0.0029	0.1024	0.036
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.0833	0.0833
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0062	0.3041	0.3041
Brugia malayi	nuclear hormone receptor	0.0062	0.3041	0.2981
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0062	0.3041	0.3041
Schistosoma mansoni	retinoic acid receptor RXR	0.0062	0.3041	0.8911
Schistosoma mansoni	lipoxygenase	0.0067	0.3329	1
Schistosoma mansoni	thyroid hormone receptor	0.0062	0.3041	0.8911
Schistosoma mansoni	intermediate filament proteins	0.0026	0.0833	0.0544
Onchocerca volvulus		0.0026	0.0833	0.0154
Brugia malayi	Doublecortin family protein	0.0024	0.0689	0.0609
Brugia malayi	nuclear hormone receptor family member odr-7	0.0029	0.1024	0.0947
Loa Loa (eye worm)	DR-78	0.0029	0.1024	0.1024
Loa Loa (eye worm)	hypothetical protein	0.0029	0.1024	0.1024
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0062	0.3041	0.2981
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0062	0.3041	0.9137
Schistosoma mansoni	nuclear hormone receptor	0.0029	0.1024	0.1269
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0033	0.124	0.2087
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0062	0.3041	0.2981
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0062	0.3041	0.8911
Onchocerca volvulus		0.0026	0.0833	0.0154
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0062	0.3041	0.8911
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0062	0.3041	0.8911
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0062	0.3041	0.9137
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0062	0.3041	0.9137
Loa Loa (eye worm)	hypothetical protein	0.0029	0.1024	0.1024
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.0833	0.0833
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0062	0.3041	0.9137
Schistosoma mansoni	lamin	0.0026	0.0833	0.0544
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0062	0.3041	0.9137
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0062	0.3041	0.8911
Loa Loa (eye worm)	hypothetical protein	0.0062	0.3041	0.3041
Brugia malayi	Nuclear hormone receptor E75	0.0029	0.1024	0.0947
Loa Loa (eye worm)	hypothetical protein	0.0175	1	1
Brugia malayi	ecdysone receptor	0.0029	0.1024	0.0947
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0029	0.1024	0.036
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0029	0.1024	0.1269
Brugia malayi	conserved hypotetical protein	0.0029	0.1024	0.0947
Schistosoma mansoni	nuclear receptor	0.0029	0.1024	0.1269
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0062	0.3041	0.9137
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0029	0.1024	0.0947
Loa Loa (eye worm)	hypothetical protein	0.0062	0.3041	0.3041
Echinococcus granulosus	lipoxygenase domain containing protein	0.0024	0.0689	0.2071
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0062	0.3041	0.3041
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0062	0.3041	0.8911
Echinococcus multilocularis	lamin dm0	0.0026	0.0833	0.2502
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0029	0.1024	0.1024
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0029	0.1024	0.3077
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0029	0.1024	0.0947
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0062	0.3041	0.2981
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0062	0.3041	0.9137
Brugia malayi	Nuclear hormone receptor-like 1	0.0062	0.3041	0.2981
Loa Loa (eye worm)	hypothetical protein	0.0029	0.1024	0.1024
Schistosoma mansoni	zinc finger protein	0.0029	0.1024	0.1269
Schistosoma mansoni	nuclear hormone receptor	0.0029	0.1024	0.1269
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0029	0.1024	0.3077
Brugia malayi	nuclear receptor NHR-67	0.0029	0.1024	0.0947
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0689	0.0689
Onchocerca volvulus		0.0029	0.1024	0.036
Echinococcus multilocularis	Polycystic kidney disease protein	0.0024	0.0689	0.2071
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0062	0.3041	0.8911
Brugia malayi	nuclear receptor NHR-88	0.0029	0.1024	0.0947
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0062	0.3041	0.9137
Loa Loa (eye worm)	doublecortin family protein	0.0024	0.0689	0.0689
Loa Loa (eye worm)	hypothetical protein	0.0029	0.1024	0.1024
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0033	0.124	0.2087
Echinococcus multilocularis	ecdysone induced protein 78C	0.0062	0.3041	0.9137

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.008 uM	Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid	ChEMBL.	15713402
IC50 (binding)	= 0.008 uM	Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid	ChEMBL.	15713402
IC50 (binding)	= 0.017 uM	Inhibitory concentration against rabbit reticulocyte 15-lipoxygenase with substrate arachidonic acid	ChEMBL.	15713402
IC50 (binding)	= 0.017 uM	Inhibitory concentration against rabbit reticulocyte 15-lipoxygenase with substrate arachidonic acid	ChEMBL.	15713402

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: CHEMBL426423
PubChem: 24825408

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 316526