TDR Targets

Basic information

Technical information

TDR Targets ID: 1437409
Name: 5-[(2-methylsulfanylphenoxy)methyl]-N-(oxolan -3-yl)-1,2-oxazole-3-carboxamide
MW: 334.39 | Formula: C16H18N2O4S
H donors: 1 H acceptors: 2 LogP: 2.04 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CSc1ccccc1OCc1onc(c1)C(=O)NC1COCC1
InChi: 1S/C16H18N2O4S/c1-23-15-5-3-2-4-14(15)21-10-12-8-13(18-22-12)16(19)17-11-6-7-20-9-11/h2-5,8,11H,6-7,9-10H2,1H3,(H,17,19)
InChiKey: UBLYEXGEDRDDBA-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-[(2-methylsulfanylphenoxy)methyl]-N-tetrahydrofuran-3-yl-isoxazole-3-carboxamide
5-[[2-(methylthio)phenoxy]methyl]-N-(3-tetrahydrofuranyl)-3-isoxazolecarboxamide
5-[[2-(methylthio)phenoxy]methyl]-N-tetrahydrofuran-3-yl-isoxazole-3-carboxamide

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	RAB9A, member RAS oncogene family	Starlite/ChEMBL	No references
Homo sapiens	breast cancer 1, early onset	Starlite/ChEMBL	No 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
Plasmodium falciparum	ras-related protein Rab-5B	RAB9A, member RAS oncogene family	201 aa	165 aa	30.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0012	1	1
Schistosoma mansoni	thyroid hormone receptor	0.0012	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0012	1	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0012	1	1
Plasmodium falciparum	replication factor C subunit 1, putative	0.0012	0.9452	0.5
Echinococcus multilocularis	FTZ F1 alpha	0.0012	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0012	0.9452	0.5
Loa Loa (eye worm)	hypothetical protein	0.0012	1	1
Brugia malayi	nuclear hormone receptor	0.0012	1	1
Brugia malayi	DKFZp564C0469 protein	0.0012	0.9452	0.9452
Brugia malayi	steroid hormone receptor	0.0012	1	1
Brugia malayi	Steroid receptor seven-up type 2	0.0012	1	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0012	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0012	1	1
Entamoeba histolytica	Activator 1 140 kDa subunit, putative	0.0012	0.9452	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0012	0.9452	0.5
Loa Loa (eye worm)	steroid hormone receptor	0.0012	1	1
Brugia malayi	hypothetical protein	0.0012	0.9452	0.9452
Wolbachia endosymbiont of Brugia malayi	NAD-dependent DNA ligase, Lig	0.0012	0.9452	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	1	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0012	1	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.9452	0.9452
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0012	1	1
Echinococcus granulosus	FTZ F1 alpha	0.0012	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0012	1	1
Toxoplasma gondii	poly(ADP-ribose) polymerase catalytic domain-containing protein	0.0012	0.9452	0.5
Onchocerca volvulus	Protein ultraspiracle homolog	0.0012	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	1	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.9452	0.9452
Echinococcus granulosus	nibrin	0.0012	0.9452	0.9452
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0012	1	1
Chlamydia trachomatis	DNA ligase	0.0012	0.9452	0.5
Giardia lamblia	Replication factor C, subunit 1	0.0012	0.9452	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0012	0.9452	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0012	0.9452	0.5
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0012	1	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.0012	1	1
Trypanosoma cruzi	BRCA1 C Terminus (BRCT) domain containing protein, putative	0.0012	0.9452	0.5
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0012	1	1
Schistosoma mansoni	topbp1	0.0012	0.9452	0.9452
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0012	1	1
Schistosoma mansoni	retinoic acid receptor RXR	0.0012	1	1
Schistosoma mansoni	chromosome transmission fidelity factor	0.0012	0.9452	0.9452
Loa Loa (eye worm)	hypothetical protein	0.0012	0.9452	0.9452
Trichomonas vaginalis	replication factor C large subunit, putative	0.0012	0.9452	0.5
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0012	1	1
Onchocerca volvulus	Bile acid receptor homolog	0.0012	1	1
Trichomonas vaginalis	chromosome transmission fidelity factor, putative	0.0012	0.9452	0.5
Trichomonas vaginalis	RNA polymerase II ctd phosphatase, putative	0.0012	0.9452	0.5
Loa Loa (eye worm)	hypothetical protein	0.0012	0.9452	0.9452
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0012	1	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0012	1	1
Brugia malayi	nuclear receptor NHR-88	0.0012	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0012	1	1
Loa Loa (eye worm)	hypothetical protein	0.0012	1	1
Schistosoma mansoni	DNA ligase IV	0.0012	0.9452	0.9452
Trichomonas vaginalis	conserved hypothetical protein	0.0012	0.9452	0.5
Loa Loa (eye worm)	hypothetical protein	0.0012	0.9452	0.9452
Entamoeba histolytica	hypothetical protein	0.0012	0.9452	0.5
Loa Loa (eye worm)	hypothetical protein	0.0012	1	1
Trichomonas vaginalis	RNA polymerase II ctd phosphatase, putative	0.0012	0.9452	0.5
Loa Loa (eye worm)	hypothetical protein	0.0012	1	1
Brugia malayi	topoisomerase	0.0012	0.9452	0.9452
Treponema pallidum	DNA ligase (lig)	0.0012	0.9452	0.5
Brugia malayi	ATP dependent DNA ligase C terminal region family protein	0.0012	0.9452	0.9452
Schistosoma mansoni	topbp1	0.0012	0.9452	0.9452
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	1	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0012	1	1
Echinococcus granulosus	ecdysone induced protein 78C	0.0012	1	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0012	1	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.9452	0.9452
Loa Loa (eye worm)	hypothetical protein	0.0012	1	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0012	1	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0012	0.9452	0.5
Mycobacterium leprae	PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+])	0.0012	0.9452	0.5
Onchocerca volvulus		0.0012	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0012	1	1
Schistosoma mansoni	nuclear hormone receptor	0.0012	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	1	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0012	1	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0012	1	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0012	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	1	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0012	1	1
Schistosoma mansoni	thyroid hormone receptor	0.0012	1	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0012	1	1
Toxoplasma gondii	ATPase, AAA family protein	0.0012	0.9452	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	1	1
Trypanosoma cruzi	FHA domain containing protein, putative	0.0012	0.9452	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0012	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0012	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0012	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0012	1	1
Plasmodium vivax	replication factor C subunit 1, putative	0.0012	0.9452	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0012	1	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0012	1	1
Loa Loa (eye worm)	hypothetical protein	0.0012	1	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0012	1	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0012	1	1
Brugia malayi	hypothetical protein	0.0012	0.9452	0.9452
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0012	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0012	0.9452	0.5
Mycobacterium ulcerans	NAD-dependent DNA ligase LigA	0.0012	0.9452	0.5
Loa Loa (eye worm)	hypothetical protein	0.0012	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0012	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	1	1
Echinococcus multilocularis	nibrin	0.0012	0.9452	0.9452
Brugia malayi	Pax transcription activation domain interacting protein	0.0012	0.9452	0.9452
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	1	1
Trypanosoma brucei	BRCA1 C Terminus (BRCT) domain containing protein, putative	0.0012	0.9452	0.5
Echinococcus granulosus	replication factor c subunit 1	0.0012	0.9452	0.9452
Trichomonas vaginalis	chromosome transmission fidelity factor, putative	0.0012	0.9452	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	1	1
Echinococcus multilocularis	replication factor c subunit 1	0.0012	0.9452	0.9452
Schistosoma mansoni	coup transcription factor	0.0012	1	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0012	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 1 um	PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 2.8184 um	PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.6891 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)	12.5893 uM	PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	20.5878 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	56.2341 uM	PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709]	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: CHEMBL1600589

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 1437409