TDR Targets

Basic information

Technical information

TDR Targets ID: 35403
Name: 5-(benzylamino)-N-(3,4-dimethyl-1,2-oxazol-5- yl)naphthalene-1-sulfonamide
MW: 407.485 | Formula: C22H21N3O3S
H donors: 2 H acceptors: 3 LogP: 4.72 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Cc1noc(c1C)NS(=O)(=O)c1cccc2c1cccc2NCc1ccccc1
InChi: 1S/C22H21N3O3S/c1-15-16(2)24-28-22(15)25-29(26,27)21-13-7-10-18-19(21)11-6-12-20(18)23-14-17-8-4-3-5-9-17/h3-13,23,25H,14H2,1-2H3
InChiKey: FBAVPJLJEZFHAP-UHFFFAOYSA-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

5-(benzylamino)-N-(3,4-dimethylisoxazol-5-yl)naphthalene-1-sulfonamide
5-(benzylamino)-N-(3,4-dimethyl-5-isoxazolyl)-1-naphthalenesulfonamide
N-(3,4-dimethyl-1,2-oxazol-5-yl)-5-(phenylmethylamino)naphthalene-1-sulfonamide
N-(3,4-dimethylisoxazol-5-yl)-5-(phenylmethylamino)naphthalene-1-sulfonamide
N-(3,4-dimethyl-5-isoxazolyl)-5-(phenylmethylamino)-1-naphthalenesulfonamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	pyroglutamylated rfamide peptide receptor	Endothelin receptor ET-A	426 aa	412 aa	20.1 %
Echinococcus multilocularis	pyroglutamylated rfamide peptide receptor	Endothelin receptor ET-A	426 aa	412 aa	21.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Animal haem peroxidase family protein	0.0073	0.2471	0.246
Echinococcus granulosus	peptidase s8 s53 subtilisin kexin sedolisin	0.01	0.3525	0.3549
Schistosoma mansoni	notch	0.0009	0.0015	0.0015
Trypanosoma cruzi	metacaspase, putative	0.0017	0.0313	0.0311
Echinococcus granulosus	peroxidasin	0.0073	0.2471	0.2483
Schistosoma mansoni	hypothetical protein	0.004	0.1194	0.1194
Loa Loa (eye worm)	hypothetical protein	0.0073	0.2471	0.246
Leishmania major	3-hydroxy-3-methylglutaryl-CoA reductase	0.0265	0.9907	1
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0109	0.3873	0.3864
Chlamydia trachomatis	outer membrane protein PmpF	0.0073	0.2465	0.5
Schistosoma mansoni	cell polarity protein	0.0024	0.0582	0.0582
Onchocerca volvulus		0.004	0.1194	0.4802
Onchocerca volvulus	Neurogenic locus notch protein homolog	0.0009	0.0015	0.00000025332
Loa Loa (eye worm)	hypothetical protein	0.0073	0.2471	0.246
Echinococcus granulosus	sterol regulatory element binding protein	0.0109	0.3873	0.39
Leishmania major	metacaspase, putative	0.0017	0.0313	0.0311
Schistosoma mansoni	cell polarity protein	0.0009	0.0015	0.0015
Brugia malayi	Peroxidasin	0.0073	0.2471	0.246
Schistosoma mansoni	notch	0.001	0.0024	0.0024
Schistosoma mansoni	notch	0.0009	0.0015	0.0015
Echinococcus multilocularis	peroxidasin	0.0073	0.2471	0.2483
Plasmodium vivax	metacaspase 1, putative	0.0017	0.0313	0.5
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0125	0.4462	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.1857	0.1845
Echinococcus granulosus	disks large 3	0.0024	0.0582	0.0574
Loa Loa (eye worm)	hypothetical protein	0.0073	0.2471	0.246
Schistosoma mansoni	notch	0.0009	0.0015	0.0015
Brugia malayi	CHE-14 protein	0.0109	0.3873	0.3864
Loa Loa (eye worm)	hypothetical protein	0.0073	0.2471	0.246
Echinococcus multilocularis	protein dispatched 1	0.0109	0.3873	0.39
Onchocerca volvulus	Dual oxidase homolog	0.0073	0.2471	1
Schistosoma mansoni	septate junction protein	0.0009	0.0015	0.0015
Brugia malayi	Animal haem peroxidase family protein	0.0073	0.2471	0.246
Brugia malayi	Animal haem peroxidase family protein	0.0073	0.2471	0.246
Brugia malayi	Blistered cuticle protein 3	0.0073	0.2471	0.246
Echinococcus multilocularis	protein patched	0.0109	0.3873	0.39
Schistosoma mansoni	caspase-7 (C14 family)	0.0017	0.0313	0.0313
Echinococcus multilocularis	caspase	0.0017	0.0313	0.0302
Loa Loa (eye worm)	hypothetical protein	0.0109	0.3873	0.3864
Chlamydia trachomatis	outer membrane protein PmpD	0.0073	0.2465	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0109	0.3873	0.858
Plasmodium falciparum	metacaspase 1	0.0017	0.0313	0.5
Schistosoma mansoni	hypothetical protein	0.0009	0.0015	0.0015
Loa Loa (eye worm)	animal heme peroxidase	0.0073	0.2471	0.246
Schistosoma mansoni	hypothetical protein	0.0009	0.0015	0.0015
Trypanosoma cruzi	metacaspase 5, putative	0.0017	0.0313	0.0311
Schistosoma mansoni	patched 1	0.0109	0.3873	0.3873
Echinococcus multilocularis	sterol regulatory element binding protein	0.0109	0.3873	0.39
Onchocerca volvulus	Peroxidase homolog	0.0073	0.2471	1
Schistosoma mansoni	laminin gamma-3 chain	0.0009	0.0015	0.0015
Brugia malayi	hypothetical protein	0.004	0.1194	0.1181
Onchocerca volvulus	Peroxidase homolog	0.0073	0.2471	1
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase	0.0265	0.9907	1
Loa Loa (eye worm)	hypothetical protein	0.0265	0.9907	0.9907
Loa Loa (eye worm)	animal heme peroxidase	0.0073	0.2471	0.246
Schistosoma mansoni	hydroxymethylglutaryl-CoA reductase (NADPH)	0.0265	0.9907	0.9907
Schistosoma mansoni	tripeptidyl-peptidase II (S08 family)	0.0268	1	1
Onchocerca volvulus		0.0073	0.2471	1
Schistosoma mansoni	hypothetical protein	0.0009	0.0015	0.0015
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0015	0.00000006232
Onchocerca volvulus	Neurogenic locus notch homolog	0.001	0.0024	0.0037
Mycobacterium ulcerans	hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase	0.0265	0.9907	0.5
Schistosoma mansoni	notch	0.0009	0.0015	0.0015
Schistosoma mansoni	peroxidasin	0.0073	0.2471	0.2471
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0017	0.0313	1
Brugia malayi	EGF-like domain containing protein	0.0009	0.0015	0.00000006232
Loa Loa (eye worm)	blistered cuticle protein 3	0.0073	0.2471	0.246
Schistosoma mansoni	hypothetical protein	0.0009	0.0015	0.0015
Plasmodium vivax	hypothetical protein, conserved	0.0017	0.0313	0.5
Loa Loa (eye worm)	animal heme peroxidase	0.0073	0.2471	0.246
Echinococcus granulosus	Protein patched homolog 1	0.0109	0.3873	0.39
Schistosoma mansoni	hypothetical protein	0.0009	0.0015	0.0015
Trypanosoma cruzi	metacaspase, putative	0.0017	0.0313	0.0311
Onchocerca volvulus	Chorion peroxidase homolog	0.0073	0.2471	1
Schistosoma mansoni	Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)]	0.0009	0.0015	0.0015
Loa Loa (eye worm)	hypothetical protein	0.0073	0.2471	0.246
Trypanosoma brucei	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.0265	0.9907	1
Brugia malayi	POT family protein	0.008	0.2747	0.2736
Loa Loa (eye worm)	hypothetical protein	0.0073	0.2471	0.246
Trypanosoma cruzi	metacaspase, putative	0.0017	0.0313	0.0311
Loa Loa (eye worm)	animal heme peroxidase	0.0073	0.2471	0.246
Brugia malayi	Peripheral plasma membrane protein CASK	0.001	0.0052	0.0038
Echinococcus granulosus	caspase	0.0017	0.0313	0.0302
Brugia malayi	Guanylate kinase family protein	0.0027	0.0678	0.0664
Loa Loa (eye worm)	hypothetical protein	0.004	0.1194	0.1181
Loa Loa (eye worm)	hypothetical protein	0.0073	0.2471	0.246
Echinococcus multilocularis	Niemann Pick C1 protein	0.0109	0.3873	0.39
Loa Loa (eye worm)	guanylate kinase	0.002	0.0423	0.0409
Brugia malayi	mucosa associated lymphoid tissue lymphoma translocation protein 1	0.0017	0.0313	0.0299
Schistosoma mansoni	slit	0.0009	0.0015	0.0015
Echinococcus multilocularis	apoptotic protease activating factor 1	0.004	0.1194	0.1192
Echinococcus granulosus	caspase 3 apoptosis cysteine peptidase	0.0017	0.0313	0.0302
Brugia malayi	Hydroxymethylglutaryl-coenzyme A reductase family protein	0.0265	0.9907	0.9907
Schistosoma mansoni	caspase-7 (C14 family)	0.0057	0.1857	0.1857
Echinococcus multilocularis	Peptidase S8 S53, subtilisin kexin sedolisin	0.01	0.3525	0.3549
Loa Loa (eye worm)	lethal(1)discs large-1 tumor suppressor	0.0023	0.053	0.0516
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0125	0.4462	1
Schistosoma mansoni	notch	0.0009	0.0015	0.0015
Loa Loa (eye worm)	hypothetical protein	0.0073	0.2471	0.246
Echinococcus multilocularis	hydroxymethylglutaryl coenzyme A reductase	0.0265	0.9907	1
Loa Loa (eye worm)	POT family protein	0.008	0.2747	0.2736
Chlamydia trachomatis	outer membrane protein PmpB	0.0073	0.2465	0.5
Onchocerca volvulus		0.0073	0.2471	1
Onchocerca volvulus	Peroxidasin homolog	0.0073	0.2471	1
Echinococcus multilocularis	caspase 3, apoptosis cysteine peptidase	0.0017	0.0313	0.0302
Brugia malayi	notch-like transmembrane receptor	0.0009	0.0015	0.00000006232
Giardia lamblia	3-hydroxy-3-methylglutaryl-coenzyme A reductase	0.0125	0.4462	1
Loa Loa (eye worm)	hypothetical protein	0.0073	0.2471	0.246
Loa Loa (eye worm)	hypothetical protein	0.0073	0.2471	0.246
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0109	0.3873	0.3873
Echinococcus multilocularis	caspase 8	0.0017	0.0313	0.0302
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0017	0.0313	1
Trypanosoma cruzi	metacaspase 5, putative	0.0017	0.0313	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0073	0.2471	0.246
Onchocerca volvulus	Cell death protein 3 homolog	0.0057	0.1857	0.7501
Trypanosoma cruzi	metacaspase, putative	0.0017	0.0313	0.0311
Echinococcus granulosus	neurogenic locus notch protein	0.0009	0.0015	0.000000062907
Schistosoma mansoni	subfamily C14A unassigned peptidase (C14 family)	0.0017	0.0313	0.0313
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0313	0.0299
Schistosoma mansoni	hypothetical protein	0.0009	0.0015	0.0015
Schistosoma mansoni	hypothetical protein	0.0009	0.0015	0.0015
Echinococcus granulosus	Niemann Pick C1 protein	0.0109	0.3873	0.39
Echinococcus granulosus	caspase 2	0.0057	0.1857	0.1863
Loa Loa (eye worm)	subtilase	0.0268	1	1
Loa Loa (eye worm)	hypothetical protein	0.0073	0.2471	0.246
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0017	0.0313	1
Plasmodium falciparum	metacaspase-like protein	0.0017	0.0313	0.5
Schistosoma mansoni	peroxidasin	0.0073	0.2471	0.2471
Chlamydia trachomatis	outer membrane protein PmpE	0.0073	0.2465	0.5
Brugia malayi	hypothetical protein	0.0073	0.2471	0.246
Brugia malayi	Animal haem peroxidase family protein	0.0073	0.2471	0.246
Brugia malayi	Animal haem peroxidase family protein	0.0073	0.2471	0.246
Onchocerca volvulus	Peroxidasin homolog	0.0073	0.2471	1
Onchocerca volvulus		0.001	0.0052	0.0153
Chlamydia trachomatis	outer membrane protein PmpC	0.0073	0.2465	0.5
Loa Loa (eye worm)	hypothetical protein	0.0073	0.2471	0.246
Echinococcus granulosus	hydroxymethylglutaryl coenzyme A reductase	0.0265	0.9907	1
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0125	0.4462	1
Echinococcus multilocularis	neurogenic locus notch protein	0.0009	0.0015	0.000000062907
Echinococcus granulosus	apoptotic protease activating factor 1	0.004	0.1194	0.1192
Loa Loa (eye worm)	hypothetical protein	0.0073	0.2471	0.246
Echinococcus granulosus	caspase 8	0.0017	0.0313	0.0302
Echinococcus multilocularis	disks large 3	0.0024	0.0582	0.0574
Schistosoma mansoni	caspase-3 (C14 family)	0.0017	0.0313	0.0313
Brugia malayi	Cell death protein 3 precursor	0.0057	0.1857	0.1845
Onchocerca volvulus		0.0073	0.2471	1
Echinococcus multilocularis	caspase 2	0.0057	0.1857	0.1863
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.0265	0.9907	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.59 uM	Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.	ChEMBL.	7731020
IC50 (binding)	= 0.59 uM	Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.	ChEMBL.	7731020
KB app (functional)	= 0.9 uM	In vitro functional antagonistic testing by obtaining ET-1 concentration response curves in rabbit carotid artery rings in the presence or absence of antagonist.	ChEMBL.	7731020

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: CHEMBL440653
PubChem: 10476492

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 35403