TDR Targets

Basic information

Technical information

TDR Targets ID: 1393712
Name: (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-(2,4,6- trimethylphenyl)sulfonylpiperazin-1-yl]methan one
MW: 405.511 | Formula: C20H27N3O4S
H donors: 0 H acceptors: 4 LogP: 2.77 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CCc1noc(c1C(=O)N1CCN(CC1)S(=O)(=O)c1c(C)cc(cc1C)C)C
InChi: 1S/C20H27N3O4S/c1-6-17-18(16(5)27-21-17)20(24)22-7-9-23(10-8-22)28(25,26)19-14(3)11-13(2)12-15(19)4/h11-12H,6-10H2,1-5H3
InChiKey: CBDLSVURGBXMEX-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

(3-ethyl-5-methyl-isoxazol-4-yl)-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone
(3-ethyl-5-methyl-4-isoxazolyl)-[4-(2,4,6-trimethylphenyl)sulfonyl-1-piperazinyl]methanone
ZINC08011135

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0201	0.5886	0.5809
Loa Loa (eye worm)	hypothetical protein	0.0106	0.2388	0.2246
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0201	0.5886	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0106	0.2388	0.349
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0201	0.5886	1
Loa Loa (eye worm)	hypothetical protein	0.0095	0.1969	0.1818
Loa Loa (eye worm)	hypothetical protein	0.0108	0.2475	0.2335
Schistosoma mansoni	retinoic acid receptor RXR	0.0201	0.5886	1
Brugia malayi	ecdysone receptor	0.0095	0.1969	0.1821
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0201	0.5886	0.5811
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0201	0.5886	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0201	0.5886	0.5809
Loa Loa (eye worm)	hypothetical protein	0.0095	0.1969	0.1818
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0201	0.5886	1
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0095	0.1969	0.1821
Brugia malayi	Nuclear hormone receptor-like 1	0.0106	0.2388	0.2248
Brugia malayi	NRAMP-like transporter K11G12.4	0.0108	0.2475	0.2337
Schistosoma mansoni	thyroid hormone receptor	0.0201	0.5886	1
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0095	0.1969	0.3259
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0201	0.5886	1
Brugia malayi	orphan nuclear receptor NR2E1	0.0095	0.1969	0.1821
Schistosoma mansoni	nuclear receptor	0.0095	0.1969	0.271
Onchocerca volvulus	Bile acid receptor homolog	0.0201	0.5886	0.9633
Schistosoma mansoni	coup transcription factor	0.0201	0.5886	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0095	0.1969	0.3259
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0201	0.5886	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0201	0.5886	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0513	0.0338
Loa Loa (eye worm)	hypothetical protein	0.0201	0.5886	0.5809
Loa Loa (eye worm)	hypothetical protein	0.0095	0.1969	0.1818
Brugia malayi	steroid hormone receptor	0.0201	0.5886	0.5811
Loa Loa (eye worm)	hypothetical protein	0.0201	0.5886	0.5809
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	1	1
Brugia malayi	tailless protein	0.0095	0.1969	0.1821
Brugia malayi	hypothetical protein	0.0095	0.1969	0.1821
Trichomonas vaginalis	glucosylceramidase, putative	0.0216	0.6443	0.1027
Echinococcus multilocularis	FTZ F1 alpha	0.0201	0.5886	1
Brugia malayi	nuclear hormone receptor	0.0201	0.5886	0.5811
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0201	0.5886	0.5811
Schistosoma mansoni	bromodomain containing protein	0.0076	0.1296	0.1457
Loa Loa (eye worm)	hypothetical protein	0.0201	0.5886	0.5809
Schistosoma mansoni	nuclear receptor nhr-48	0.0095	0.1969	0.271
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0201	0.5886	1
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0072	0.1136	0.1826
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0095	0.1969	0.1821
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0106	0.2388	0.2246
Brugia malayi	ecdysteroid receptor	0.0201	0.5886	0.5811
Loa Loa (eye worm)	hypothetical protein	0.0201	0.5886	0.5809
Echinococcus granulosus	nuclear receptor nhr 48	0.0095	0.1969	0.3259
Echinococcus granulosus	thyroid hormone receptor alpha	0.0095	0.1969	0.3259
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0072	0.1136	0.1826
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0201	0.5886	1
Brugia malayi	nuclear hormone receptor	0.0095	0.1969	0.1821
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0201	0.5886	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0201	0.5886	0.5809
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0106	0.2388	0.3981
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0201	0.5886	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0201	0.5886	0.5811
Echinococcus multilocularis	divalent metal transporter DMT1B	0.0108	0.2475	0.4131
Schistosoma mansoni	nuclear receptor	0.0095	0.1969	0.271
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0513	0.0754
Loa Loa (eye worm)	hypothetical protein	0.0201	0.5886	0.5809
Brugia malayi	hypothetical protein	0.0106	0.2388	0.2248
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0201	0.5886	0.5811
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0201	0.5886	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0513	0.0754
Loa Loa (eye worm)	hypothetical protein	0.0201	0.5886	0.5809
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0095	0.1969	0.3259
Echinococcus granulosus	ecdysone induced protein 78C	0.0201	0.5886	1
Schistosoma mansoni	divalent metal transporter DMT1B	0.0108	0.2475	0.3652
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	1	1
Brugia malayi	nuclear receptor RXR	0.0095	0.1969	0.1821
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0201	0.5886	0.5809
Loa Loa (eye worm)	hypothetical protein	0.0201	0.5886	0.5809
Onchocerca volvulus	Protein Malvolio homolog	0.0108	0.2475	0.1246
Schistosoma mansoni	nuclear hormone receptor	0.0095	0.1969	0.271
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	1	1
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0095	0.1969	0.271
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0201	0.5886	0.5811
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0095	0.1969	0.3259
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0201	0.5886	1
Mycobacterium tuberculosis	Divalent cation-transport integral membrane protein MntH (BRAMP) (MRAMP)	0.0067	0.0946	0.5
Schistosoma mansoni	divalent metal transporter DMT1B	0.0108	0.2475	0.3652
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0201	0.5886	0.5809
Loa Loa (eye worm)	hypothetical protein	0.0095	0.1969	0.1818
Loa Loa (eye worm)	hypothetical protein	0.0095	0.1969	0.1818
Plasmodium vivax	metal transporter, putative	0.0108	0.2475	0.5
Loa Loa (eye worm)	DR-78	0.0095	0.1969	0.1818
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0095	0.1969	0.3259
Mycobacterium ulcerans	manganese transport protein MntH	0.0108	0.2475	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0201	0.5886	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0201	0.5886	1
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0095	0.1969	0.1818
Brugia malayi	conserved hypotetical protein	0.0095	0.1969	0.1821
Brugia malayi	nuclear receptor NHR-88	0.0201	0.5886	0.5811
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0289	0.0108
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0513	0.0754
Loa Loa (eye worm)	hypothetical protein	0.0095	0.1969	0.1818
Loa Loa (eye worm)	hypothetical protein	0.0095	0.1969	0.1818
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0201	0.5886	1
Loa Loa (eye worm)	hypothetical protein	0.0106	0.2388	0.2246
Schistosoma mansoni	zinc finger protein	0.0095	0.1969	0.271
Mycobacterium leprae	DIVALENT CATION-TRANSPORT INTEGRAL MEMBRANE PROTEIN MNTH (BRAMP) (MRAMP)	0.0067	0.0946	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0201	0.5886	0.5811
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0095	0.1969	0.1818
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0201	0.5886	0.5811
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0201	0.5886	1
Brugia malayi	hypothetical protein	0.0095	0.1969	0.1821
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0201	0.5886	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.0201	0.5886	1
Brugia malayi	Nuclear hormone receptor E75	0.0095	0.1969	0.1821
Loa Loa (eye worm)	hypothetical protein	0.0095	0.1969	0.1818
Loa Loa (eye worm)	hypothetical protein	0.0095	0.1969	0.1818
Loa Loa (eye worm)	nuclear hormone receptor	0.0095	0.1969	0.1818
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0201	0.5886	0.5809
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0201	0.5886	0.5811
Onchocerca volvulus		0.0201	0.5886	0.9633
Onchocerca volvulus	Glucosylceramidase homolog	0.0205	0.6035	1
Brugia malayi	Steroid receptor seven-up type 2	0.0201	0.5886	0.5811
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0201	0.5886	0.5811
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0201	0.5886	0.5811
Brugia malayi	nuclear hormone receptor family member odr-7	0.0095	0.1969	0.1821
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0106	0.2388	0.349
Echinococcus granulosus	FTZ F1 alpha	0.0201	0.5886	1
Loa Loa (eye worm)	hypothetical protein	0.0095	0.1969	0.1818
Brugia malayi	nuclear receptor NHR-67	0.0095	0.1969	0.1821
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0201	0.5886	0.5811
Brugia malayi	Nuclear hormone receptor-like 1	0.0201	0.5886	0.5811
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0201	0.5886	1
Loa Loa (eye worm)	hypothetical protein	0.0095	0.1969	0.1818
Schistosoma mansoni	RAR-like nuclear receptor	0.0201	0.5886	1
Loa Loa (eye worm)	hypothetical protein	0.0106	0.2388	0.2246
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0201	0.5886	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0201	0.5886	0.5809
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0095	0.1969	0.3259
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0513	0.0335
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0201	0.5886	0.5811
Loa Loa (eye worm)	steroid hormone receptor	0.0201	0.5886	0.5809
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0095	0.1969	0.3259
Schistosoma mansoni	nuclear hormone receptor	0.0095	0.1969	0.271
Brugia malayi	nuclear receptor RXR	0.0106	0.2388	0.2248
Loa Loa (eye worm)	hypothetical protein	0.0106	0.2388	0.2246
Loa Loa (eye worm)	hypothetical protein	0.0085	0.1628	0.1471
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0106	0.2388	0.3981
Toxoplasma gondii	divalent metal transporter, putative	0.0108	0.2475	0.5
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0312	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0201	0.5886	0.5811
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0095	0.1969	0.271
Loa Loa (eye worm)	hypothetical protein	0.0108	0.2475	0.2335
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0375	0.0195
Schistosoma mansoni	nuclear hormone receptor	0.0201	0.5886	1
Echinococcus multilocularis	nuclear receptor nhr 48	0.0095	0.1969	0.3259
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0095	0.1969	0.3259
Onchocerca volvulus	Protein ultraspiracle homolog	0.0201	0.5886	0.9633
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	1	1
Brugia malayi	nuclear receptor NHR-88	0.0095	0.1969	0.1821
Loa Loa (eye worm)	hypothetical protein	0.0106	0.2388	0.2246
Brugia malayi	Nuclear hormone receptor-like 1	0.0106	0.2388	0.2248
Loa Loa (eye worm)	hypothetical protein	0.0095	0.1969	0.1818
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0513	0.0754
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0095	0.1969	0.3259
Loa Loa (eye worm)	hypothetical protein	0.0095	0.1969	0.1818
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0201	0.5886	0.9633
Brugia malayi	hypothetical protein	0.0106	0.2388	0.2248
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0201	0.5886	0.5809
Plasmodium falciparum	transporter, putative	0.0108	0.2475	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0201	0.5886	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0201	0.5886	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0216	0.6443	0.1027
Brugia malayi	Nuclear hormone receptor E75	0.0095	0.1969	0.1821
Echinococcus granulosus	divalent metal transporter DMT1B	0.0108	0.2475	0.4131
Brugia malayi	Bromodomain containing protein	0.0091	0.1819	0.1669
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0201	0.5886	0.5811

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	2.9362 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	11.2202 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	13.1154 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1525464

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1393712