TDR Targets

Basic information

Technical information

TDR Targets ID: 255012
Name: 2-amino-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)s ulfamoyl]-3-[4-(2-methylpropyl)phenyl]phenyl] acetamide
MW: 456.558 | Formula: C23H28N4O4S
H donors: 3 H acceptors: 4 LogP: 3.47 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: NCC(=O)Nc1ccc(c(c1)c1ccc(cc1)CC(C)C)S(=O)(=O)Nc1onc(c1C)C
InChi: 1S/C23H28N4O4S/c1-14(2)11-17-5-7-18(8-6-17)20-12-19(25-22(28)13-24)9-10-21(20)32(29,30)27-23-15(3)16(4)26-31-23/h5-10,12,14,27H,11,13,24H2,1-4H3,(H,25,28)
InChiKey: PXNZUHVECWMTOA-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

2-amino-N-[4-[(3,4-dimethylisoxazol-5-yl)sulfamoyl]-3-(4-isobutylphenyl)phenyl]acetamide
2-amino-N-[4-[(3,4-dimethyl-5-isoxazolyl)sulfamoyl]-3-(4-isobutylphenyl)phenyl]acetamide
2-azanyl-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]-3-[4-(2-methylpropyl)phenyl]phenyl]ethanamide
2-amino-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]-3-[4-(2-methylpropyl)phenyl]phenyl]ethanamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Endothelin receptor ET-A	Starlite/ChEMBL	References
Rattus norvegicus	Endothelin receptor ET-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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Onchocerca volvulus		Endothelin receptor ET-B	442 aa	445 aa	20.9 %
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
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0379	1	1
Echinococcus granulosus	thyroid hormone receptor alpha	0.0179	0.1625	0.1625
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0179	0.1625	0.1625
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0379	1	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0379	1	1
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0179	0.1625	0.1625
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0379	1	1
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0179	0.1625	0.1625
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0179	0.1625	0.1625
Schistosoma mansoni	coup transcription factor	0.0379	1	1
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0179	0.1625	0.1625
Loa Loa (eye worm)	hypothetical protein	0.0179	0.1625	0.1625
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0379	1	1
Onchocerca volvulus		0.0379	1	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0379	1	1
Loa Loa (eye worm)	hypothetical protein	0.0379	1	1
Loa Loa (eye worm)	hypothetical protein	0.0179	0.1625	0.1625
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0379	1	1
Loa Loa (eye worm)	hypothetical protein	0.0179	0.1625	0.1625
Loa Loa (eye worm)	nuclear hormone receptor	0.0179	0.1625	0.1625
Schistosoma mansoni	zinc finger protein	0.0179	0.1625	0.1625
Brugia malayi	nuclear hormone receptor	0.0379	1	1
Brugia malayi	nuclear receptor NHR-88	0.0379	1	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0379	1	1
Echinococcus granulosus	ecdysone induced protein 78C	0.0379	1	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0379	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0379	1	1
Schistosoma mansoni	thyroid hormone receptor	0.0379	1	1
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.02	0.2522	0.2522
Loa Loa (eye worm)	hypothetical protein	0.0179	0.1625	0.1625
Brugia malayi	Steroid receptor seven-up type 2	0.0379	1	1
Loa Loa (eye worm)	hypothetical protein	0.0379	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0379	1	1
Loa Loa (eye worm)	hypothetical protein	0.0179	0.1625	0.1625
Schistosoma mansoni	nuclear receptor	0.0179	0.1625	0.1625
Loa Loa (eye worm)	hypothetical protein	0.02	0.2522	0.2522
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0179	0.1625	0.1625
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0179	0.1625	0.1625
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0379	1	1
Brugia malayi	nuclear receptor RXR	0.02	0.2522	0.1071
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0379	1	1
Loa Loa (eye worm)	hypothetical protein	0.0179	0.1625	0.1625
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.02	0.2522	0.2522
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0179	0.1625	0.1625
Loa Loa (eye worm)	hypothetical protein	0.0179	0.1625	0.1625
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0379	1	1
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0179	0.1625	0.1625
Echinococcus multilocularis	FTZ F1 alpha	0.0379	1	1
Loa Loa (eye worm)	hypothetical protein	0.0379	1	1
Schistosoma mansoni	nuclear hormone receptor	0.0179	0.1625	0.1625
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0379	1	1
Echinococcus granulosus	FTZ F1 alpha	0.0379	1	1
Loa Loa (eye worm)	hypothetical protein	0.0379	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0379	1	1
Schistosoma mansoni	thyroid hormone receptor	0.0379	1	1
Loa Loa (eye worm)	DR-78	0.0179	0.1625	0.1625
Brugia malayi	hypothetical protein	0.02	0.2522	0.1071
Onchocerca volvulus	Protein ultraspiracle homolog	0.0379	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0379	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0379	1	1
Onchocerca volvulus	Bile acid receptor homolog	0.0379	1	1
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.02	0.2522	0.2522
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.02	0.2522	0.2522
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0379	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0379	1	1
Loa Loa (eye worm)	hypothetical protein	0.0179	0.1625	0.1625
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0379	1	1
Loa Loa (eye worm)	hypothetical protein	0.0379	1	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0379	1	1
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0179	0.1625	0.1625
Loa Loa (eye worm)	hypothetical protein	0.0179	0.1625	0.1625
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0379	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0379	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0379	1	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0379	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0379	1	1
Loa Loa (eye worm)	hypothetical protein	0.02	0.2522	0.2522
Echinococcus granulosus	nuclear receptor nhr 48	0.0179	0.1625	0.1625
Loa Loa (eye worm)	hypothetical protein	0.0179	0.1625	0.1625
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0379	1	1
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.02	0.2522	0.2522
Loa Loa (eye worm)	steroid hormone receptor	0.0379	1	1
Echinococcus multilocularis	nuclear receptor nhr 48	0.0179	0.1625	0.1625
Loa Loa (eye worm)	hypothetical protein	0.0179	0.1625	0.1625
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0379	1	1
Loa Loa (eye worm)	hypothetical protein	0.02	0.2522	0.2522
Brugia malayi	Nuclear hormone receptor-like 1	0.02	0.2522	0.1071
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0379	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0379	1	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0379	1	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0379	1	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0379	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0379	1	1
Loa Loa (eye worm)	hypothetical protein	0.0379	1	1
Schistosoma mansoni	nuclear hormone receptor	0.0379	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.02	0.2522	0.1071
Loa Loa (eye worm)	hypothetical protein	0.02	0.2522	0.2522
Schistosoma mansoni	nuclear receptor nhr-48	0.0179	0.1625	0.1625
Schistosoma mansoni	retinoic acid receptor RXR	0.0379	1	1
Loa Loa (eye worm)	hypothetical protein	0.0379	1	1
Loa Loa (eye worm)	hypothetical protein	0.02	0.2522	0.2522
Echinococcus multilocularis	ecdysone induced protein 78C	0.0379	1	1
Loa Loa (eye worm)	hypothetical protein	0.0379	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0379	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0379	1	1
Brugia malayi	hypothetical protein	0.02	0.2522	0.1071
Brugia malayi	steroid hormone receptor	0.0379	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0379	1	1
Loa Loa (eye worm)	hypothetical protein	0.0179	0.1625	0.1625
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0179	0.1625	0.1625
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0379	1	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0379	1	1
Schistosoma mansoni	nuclear receptor	0.0179	0.1625	0.1625
Brugia malayi	photoreceptor-specific nuclear receptor	0.0379	1	1
Schistosoma mansoni	nuclear hormone receptor	0.0179	0.1625	0.1625
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0379	1	1
Loa Loa (eye worm)	hypothetical protein	0.0179	0.1625	0.1625
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0179	0.1625	0.1625
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0379	1	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0379	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0379	1	1
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0179	0.1625	0.1625

Activities

Activity type	Activity value	Assay description	Source	Reference
Kb (binding)	uM	Ability to inhibit Endothelin A receptor induced contractions in rabbit carotid artery rings (ETA) was determined in an in vitro functional assay.	ChEMBL.	9857090
KB (binding)	0 uM	Ability to inhibit Endothelin A receptor induced contractions in rabbit carotid artery rings (ETA) was determined in an in vitro functional assay.	ChEMBL.	9857090
Ki (binding)	= 1.2 uM	Ability of the compound to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor	ChEMBL.	9857090
Ki (binding)	= 1.2 uM	Ability of the compound to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor	ChEMBL.	9857090
Ki (binding)	= 7.4 uM	Ability to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat cerebellum (Endothelin B receptor)	ChEMBL.	9857090
Ki (binding)	= 7.4 uM	Ability to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat cerebellum (Endothelin B receptor)	ChEMBL.	9857090

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: CHEMBL148953
PubChem: 10503999

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 255012