TDR Targets

Basic information

Technical information

TDR Targets ID: 1361785
Name: 3-[(3-methylphenyl)sulfanylmethyl]-5-(propan- 2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid
MW: 334.39 | Formula: C16H18N2O4S
H donors: 2 H acceptors: 4 LogP: 2.71 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CC(NC(=O)c1onc(c1C(=O)O)CSc1cccc(c1)C)C
InChi: 1S/C16H18N2O4S/c1-9(2)17-15(19)14-13(16(20)21)12(18-22-14)8-23-11-6-4-5-10(3)7-11/h4-7,9H,8H2,1-3H3,(H,17,19)(H,20,21)
InChiKey: IKOYEIBEQFHMCK-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-(isopropylcarbamoyl)-3-[(3-methylphenyl)sulfanylmethyl]isoxazole-4-carboxylic acid
5-[(isopropylamino)-oxomethyl]-3-[[(3-methylphenyl)thio]methyl]-4-isoxazolecarboxylic acid
5-(isopropylcarbamoyl)-3-[[(3-methylphenyl)thio]methyl]isoxazole-4-carboxylic acid
SMR000155791
MLS000560777

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references
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
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	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
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 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
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
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
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
Entamoeba histolytica	hypothetical protein	0.0024	0.0231	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1299	0.1195
Echinococcus granulosus	neutral amino acid transporter A	0.0127	0.3761	0.3613
Echinococcus multilocularis	lamin dm0	0.0033	0.052	0.0296
Loa Loa (eye worm)	metabotropic glutamate receptor 8	0.0024	0.0231	0.0611
Echinococcus granulosus	glutamate receptor ionotropic kainate 3	0.0204	0.6412	0.6327
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0308	1	1
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0127	0.3778	0.3631
Echinococcus multilocularis	nmda type glutamate receptor	0.0047	0.102	0.0808
Brugia malayi	Excitatory amino acid transporter	0.0127	0.3761	0.9955
Brugia malayi	Receptor family ligand binding region containing protein	0.0024	0.0231	0.0611
Schistosoma mansoni	hypothetical protein	0.0205	0.6435	0.6941
Schistosoma mansoni	sodium/dicarboxylate symporter-related	0.0056	0.1333	0.1233
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0308	1	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.1299	0.3439
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1299	0.1195
Echinococcus multilocularis	glutamate receptor 2	0.0104	0.2988	0.2823
Loa Loa (eye worm)	glutamate receptor 1	0.0127	0.3778	1
Echinococcus multilocularis	glutamate receptor 2	0.0127	0.3778	0.3631
Echinococcus multilocularis	sodium:dicarboxylate symporter	0.0056	0.1333	0.1128
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0308	1	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.1299	0.3439
Loa Loa (eye worm)	metabotropic GABA-B receptor subtype 2	0.0024	0.0231	0.0611
Brugia malayi	intermediate filament protein	0.0033	0.052	0.1376
Echinococcus multilocularis	lamin	0.0033	0.052	0.0296
Echinococcus granulosus	excitatory amino acid transporter 2	0.0127	0.3761	0.3613
Echinococcus multilocularis	neutral amino acid transporter excitatory amino acid transporter	0.0127	0.3761	0.3613
Trypanosoma cruzi	extracellular receptor, putative	0.0024	0.0231	0.5
Treponema pallidum	glutamate transporter	0.0056	0.1333	0.5
Brugia malayi	Guanylyl cyclase protein 23	0.0024	0.0231	0.0611
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0024	0.0231	0.0611
Echinococcus multilocularis	glutamate receptor 2	0.0151	0.4608	0.4481
Echinococcus granulosus	sodium:dicarboxylate symporter	0.0127	0.3761	0.3613
Echinococcus granulosus	excitatory amino acid transporter 3	0.0127	0.3761	0.3613
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0308	1	1
Echinococcus multilocularis	glutamate receptor ionotropic kainate	0.0204	0.6412	0.6327
Schistosoma mansoni	glutamate receptor AMPA	0.0127	0.3778	0.3968
Echinococcus multilocularis	excitatory amino acid transporter 3	0.0127	0.3761	0.3613
Schistosoma mansoni	glutamate receptor kainate	0.0284	0.917	1
Echinococcus granulosus	neutral amino acid transporter	0.0127	0.3761	0.3613
Echinococcus granulosus	Ribosomal protein S1 RNA binding domain	0.0047	0.102	0.0808
Echinococcus multilocularis	sodium:dicarboxylate symporter	0.0127	0.3761	0.3613
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0204	0.6412	0.6327
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0024	0.0231	0.0611
Echinococcus granulosus	Excitatory amino acid transporter	0.0127	0.3761	0.3613
Echinococcus granulosus	geminin	0.0205	0.6435	0.6351
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.1299	0.1094
Schistosoma mansoni	lamin	0.0033	0.052	0.0323
Brugia malayi	Intermediate filament tail domain containing protein	0.0033	0.052	0.1376
Schistosoma mansoni	sodium/dicarboxylate symporter-related	0.0056	0.1333	0.1233
Echinococcus multilocularis	neutral amino acid transporter A	0.0127	0.3761	0.3613
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.1299	0.1094
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0231	0.0611
Loa Loa (eye worm)	excitatory amino acid transporter	0.0127	0.3761	0.9955
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0151	0.4608	0.4481
Echinococcus multilocularis	excitatory amino acid transporter 2	0.0127	0.3761	0.3613
Echinococcus multilocularis	excitatory amino acid transporter 2	0.0127	0.3761	0.3613
Onchocerca volvulus	Excitatory amino acid transporter homolog	0.0127	0.3761	1
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0024	0.0231	0.0611
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0231	0.0611
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0231	0.0611
Brugia malayi	hypothetical protein	0.0024	0.0231	0.0611
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0231	0.0611
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0499	0.1322
Echinococcus multilocularis	geminin	0.0205	0.6435	0.6351
Mycobacterium tuberculosis	Probable C4-dicarboxylate-transport transmembrane protein DctA	0.0127	0.3761	0.5
Brugia malayi	Glutamate receptor 1 precursor	0.0127	0.3778	1
Echinococcus granulosus	neutral amino acid transporter A	0.0127	0.3761	0.3613
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0231	0.0611
Echinococcus granulosus	lamin dm0	0.0033	0.052	0.0296
Echinococcus multilocularis	neutral amino acid transporter A	0.0127	0.3761	0.3613
Echinococcus granulosus	glutamate receptor 2	0.0151	0.4608	0.4481
Onchocerca volvulus		0.0033	0.052	0.0819
Schistosoma mansoni	hypothetical protein	0.0205	0.6435	0.6941
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0231	0.0611
Echinococcus granulosus	glutamate receptor 2	0.0104	0.2988	0.2823
Schistosoma mansoni	lamin	0.0033	0.052	0.0323
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0231	0.0611
Echinococcus multilocularis	NMDA receptor	0.0204	0.6412	0.6327
Schistosoma mansoni	glutamate receptor NMDA	0.0127	0.3778	0.3968
Loa Loa (eye worm)	hypothetical protein	0.0033	0.052	0.1376
Echinococcus granulosus	lamin	0.0033	0.052	0.0296
Echinococcus granulosus	excitatory amino acid transporter 2	0.0127	0.3761	0.3613
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0231	0.0611
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.0024	0.0231	0.0611
Leishmania major	extracellular receptor, putative	0.0024	0.0231	0.5
Brugia malayi	metabotropic glutamate receptor type 2	0.0024	0.0231	0.0611
Echinococcus multilocularis	Ribosomal protein S1, RNA binding domain	0.0047	0.102	0.0808
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0024	0.0231	0.0611
Onchocerca volvulus		0.0033	0.052	0.0819
Schistosoma mansoni	glutamate receptor NMDA	0.0151	0.4608	0.4897
Echinococcus multilocularis	Excitatory amino acid transporter	0.0127	0.3761	0.3613
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0024	0.0231	0.0611
Wolbachia endosymbiont of Brugia malayi	Na+/H+-dicarboxylate symporter	0.0127	0.3761	0.5
Echinococcus granulosus	nmda type glutamate receptor	0.0047	0.102	0.0808
Echinococcus granulosus	glutamate receptor subunit protein glur	0.0047	0.102	0.0808
Echinococcus granulosus	Excitatory amino acid transporter	0.0127	0.3761	0.3613
Schistosoma mansoni	intermediate filament proteins	0.0033	0.052	0.0323
Echinococcus granulosus	intermediate filament protein	0.0033	0.052	0.0296
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0231	0.0611
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1299	0.1195
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0033	0.052	0.1376
Chlamydia trachomatis	glutamate symporter	0.0127	0.3761	1
Echinococcus multilocularis	musashi	0.0033	0.052	0.0296
Echinococcus multilocularis	Excitatory amino acid transporter	0.0127	0.3761	0.3613
Brugia malayi	Receptor family ligand binding region containing protein	0.0024	0.0231	0.0611
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0151	0.4608	0.4481
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0127	0.3778	0.3631
Brugia malayi	Glutamate receptor 2 precursor	0.0127	0.3778	1
Treponema pallidum	glutamate/aspartate transporter	0.0056	0.1333	0.5
Schistosoma mansoni	glutamate receptor AMPA	0.0127	0.3778	0.3968
Schistosoma mansoni	glutamate receptor kainate	0.0127	0.3778	0.3968
Loa Loa (eye worm)	glutamate receptor	0.0024	0.0231	0.0611
Schistosoma mansoni	ATP-binding cassette transporter	0.0127	0.3778	0.3968
Echinococcus multilocularis	glutamate receptor subunit protein glur	0.0047	0.102	0.0808
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0308	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.1299	0.1094
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.1299	0.1094
Echinococcus granulosus	glutamate receptor ionotropic kainate	0.0204	0.6412	0.6327
Echinococcus multilocularis	neutral amino acid transporter A	0.0127	0.3761	0.3613
Loa Loa (eye worm)	intermediate filament protein	0.0033	0.052	0.1376
Echinococcus multilocularis	neutral amino acid transporter excitatory amino acid transporter	0.0056	0.1333	0.1128
Schistosoma mansoni	glutamate receptor kainate	0.0284	0.917	1
Schistosoma mansoni	solute carrier family 1 (glial high affinity glutamate transporter	0.0127	0.3761	0.3949
Loa Loa (eye worm)	glutamate receptor 2	0.0127	0.3778	1
Schistosoma mansoni	hypothetical protein	0.0047	0.102	0.0883

Activities

Activity type	Activity value	Assay description	Source	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)	= 15.8489 um	PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	18.526 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)	28.1838 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 35.4813 um	PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 35.4813 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	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: CHEMBL1478788

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1361785