TDR Targets

Basic information

Technical information

TDR Targets ID: 688789
Name: N-(2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-et hyl-6-oxo-3H-pyrimidin-2-yl)sulfanyl]acetamid e
MW: 347.389 | Formula: C16H17N3O4S
H donors: 2 H acceptors: 4 LogP: 2.48 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCc1nc(SCC(=O)Nc2ccc3c(c2)OCCO3)nc(c1)O
InChi: 1S/C16H17N3O4S/c1-2-10-8-14(20)19-16(18-10)24-9-15(21)17-11-3-4-12-13(7-11)23-6-5-22-12/h3-4,7-8H,2,5-6,9H2,1H3,(H,17,21)(H,18,19,20)
InChiKey: GFBNDGXVMMMWGY-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

N-(2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-ethyl-6-oxo-3H-pyrimidin-2-yl)thio]acetamide
N-(2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-ethyl-6-keto-3H-pyrimidin-2-yl)thio]acetamide
N-(2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-ethyl-6-oxo-3H-pyrimidin-2-yl)sulfanyl]ethanamide
ZINC05154930

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	nuclear receptor subfamily 5, group A, member 1	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
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	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
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
Echinococcus granulosus	FTZ F1 alpha	Get druggable targets OG5_149993	All targets in OG5_149993
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
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	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 %
Echinococcus granulosus	FTZ F1 nuclear receptor protein	nuclear receptor subfamily 5, group A, member 1	461 aa	460 aa	32.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0053	0.022	0.1318
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0038	0.6482
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0023	0.0044	0.0258
Mycobacterium ulcerans	DNA polymerase IV	0.0021	0.0038	0.5
Entamoeba histolytica	hypothetical protein	0.0072	0.033	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0044	0.0045
Echinococcus multilocularis	survival motor neuron protein 1	0.0263	0.1419	0.1386
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0038	0.6482
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0232	0.0495
Brugia malayi	ephrin receptor 1 precursor	0.0026	0.0062	0.0386
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0023	0.0044	0.0045
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0054	0.0222	0.1517
Brugia malayi	hypothetical protein	0.0025	0.0059	0.036
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0044	0.0045
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0023	0.0044	0.0045
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0044	0.0045
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0023	0.0044	0.0258
Trichomonas vaginalis	set domain proteins, putative	0.0263	0.1421	1
Schistosoma mansoni	survival motor neuron protein	0.0054	0.0222	0.0471
Echinococcus granulosus	microtubule associated protein 2	0.0704	0.3947	0.3924
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0232	0.0194
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0023	0.0044	0.0006
Loa Loa (eye worm)	steroid hormone receptor	0.0023	0.0044	0.0045
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0232	0.0194
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0023	0.0044	0.0006
Giardia lamblia	DINP protein human, muc B family	0.0021	0.0038	0.5
Echinococcus granulosus	histone lysine methyltransferase setb	0.0033	0.0105	0.0067
Onchocerca volvulus		0.0033	0.0105	0.0442
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0023	0.0044	0.0045
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0023	0.0044	0.0006
Mycobacterium ulcerans	DNA polymerase IV	0.0021	0.0038	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0023	0.0044	0.0045
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0023	0.0044	0.0258
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0038	0.6482
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0038	0.6482
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0023	0.0044	0.0016
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0023	0.0044	0.0258
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0023	0.0044	0.0045
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0032	0.0098	0.006
Schistosoma mansoni	retinoic acid receptor RXR	0.0023	0.0044	0.0016
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0038	0.6482
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0231	0.1239	0.8695
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0023	0.0044	0.0006
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0038	0.6482
Schistosoma mansoni	ephrin receptor	0.0054	0.0223	0.0474
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0038	0.6482
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0059	0.5
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0044	0.0045
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0023	0.0044	0.0006
Schistosoma mansoni	thyroid hormone receptor	0.0151	0.078	0.1897
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0128	0.0651	0.0615
Echinococcus granulosus	survival motor neuron protein 1	0.0263	0.1419	0.1386
Brugia malayi	Pre-SET motif family protein	0.0033	0.0105	0.0689
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0023	0.0044	0.0006
Onchocerca volvulus		0.0053	0.022	0.1276
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0038	0.6482
Echinococcus multilocularis	microtubule associated protein 2	0.0704	0.3947	0.3924
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0033	0.0105	0.0067
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0038	0.6482
Schistosoma mansoni	cellular tumor antigen P53	0.0258	0.1391	0.3462
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0023	0.0044	0.0006
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0023	0.0044	0.0006
Schistosoma mansoni	hypothetical protein	0.0128	0.0651	0.1568
Schistosoma mansoni	RAR-like nuclear receptor	0.0023	0.0044	0.0016
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0023	0.0044	0.0045
Echinococcus multilocularis	ecdysone induced protein 78C	0.0023	0.0044	0.0006
Loa Loa (eye worm)	hypothetical protein	0.0263	0.1419	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0059	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0232	0.0194
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0033	0.0105	0.0067
Brugia malayi	hypothetical protein	0.0072	0.033	0.2284
Entamoeba histolytica	hypothetical protein	0.0072	0.033	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0023	0.0044	0.0016
Onchocerca volvulus		0.0054	0.0222	0.1291
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0038	0.6482
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0105	0.0486
Brugia malayi	Steroid receptor seven-up type 2	0.0023	0.0044	0.0258
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0038	0.6482
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0023	0.0044	0.0016
Plasmodium vivax	SET domain protein, putative	0.0033	0.0105	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0059	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0.007	0.0234
Echinococcus granulosus	ecdysone induced protein 78C	0.0023	0.0044	0.0006
Brugia malayi	nuclear receptor NHR-88	0.0023	0.0044	0.0258
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0023	0.0044	0.0258
Entamoeba histolytica	hypothetical protein	0.0072	0.033	1
Echinococcus multilocularis	FTZ F1 alpha	0.0023	0.0044	0.0006
Leishmania major	hypothetical protein, conserved	0.0025	0.0059	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0044	0.0045
Echinococcus multilocularis	ephrin type A receptor 4 A	0.0066	0.0296	0.0259
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0023	0.0044	0.0016
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0023	0.0044	0.0016
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0038	0.6482
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0023	0.0044	0.0006
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0023	0.0044	0.0016
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0023	0.0044	0.0258
Schistosoma mansoni	hypothetical protein	0.0054	0.0222	0.0471
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0232	0.0495
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0151	0.078	0.0745
Schistosoma mansoni	nuclear hormone receptor	0.0023	0.0044	0.0016
Echinococcus multilocularis	tumor protein p63	0.1762	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0023	0.0044	0.0258
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0128	0.0651	0.0615
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0023	0.0044	0.0258
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0072	0.033	0.0293
Trypanosoma brucei	DNA polymerase eta, putative	0.0021	0.0038	0.6482
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0232	0.1401
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0023	0.0044	0.0016
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0023	0.0044	0.0258
Brugia malayi	ecdysteroid receptor	0.0023	0.0044	0.0258
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0023	0.0044	0.0258
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0023	0.0044	0.0006
Loa Loa (eye worm)	TK/EPH protein kinase	0.0068	0.0307	0.1948
Brugia malayi	ImpB/MucB/SamB family protein	0.0021	0.0038	0.0214
Schistosoma mansoni	transcription factor LCR-F1	0.0072	0.033	0.0747
Onchocerca volvulus		0.0263	0.1421	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0023	0.0044	0.0258
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0023	0.0044	0.0045
Entamoeba histolytica	hypothetical protein	0.0072	0.033	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0072	0.033	0.0293
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0038	0.6482
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0033	0.0105	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0105	0.0172
Trypanosoma brucei	PAB1-binding protein , putative	0.0025	0.0059	1
Brugia malayi	hypothetical protein	0.0263	0.1419	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0023	0.0044	0.0258
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0021	0.0038	0.5
Onchocerca volvulus		0.0258	0.1391	0.9783
Brugia malayi	ImpB/MucB/SamB family protein	0.0021	0.0038	0.0214
Brugia malayi	Pre-SET motif family protein	0.0231	0.1239	0.8723
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0232	0.0495
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0059	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0023	0.0044	0.0006
Schistosoma mansoni	microtubule-associated protein tau	0.0704	0.3947	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0059	0.015
Trypanosoma brucei	unspecified product	0.0021	0.0038	0.6482
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0044	0.0045
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0023	0.0044	0.0006
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0105	0.0172
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0023	0.0044	0.0258
Schistosoma mansoni	coup transcription factor	0.0023	0.0044	0.0016
Schistosoma mansoni	thyroid hormone receptor	0.0151	0.078	0.1897
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0232	0.0194
Echinococcus granulosus	FTZ F1 alpha	0.0487	0.2703	0.2675
Echinococcus granulosus	ephrin type A receptor 4 A	0.0066	0.0296	0.0259
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0023	0.0044	0.0006
Loa Loa (eye worm)	hypothetical protein	0.0258	0.1391	0.9802
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0232	0.1585
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0023	0.0044	0.0258
Brugia malayi	steroid hormone receptor	0.0023	0.0044	0.0258
Brugia malayi	nuclear hormone receptor	0.0023	0.0044	0.0258
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0021	0.0038	0.5
Schistosoma mansoni	hypothetical protein	0.0072	0.033	0.0747
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0105	0.0172
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0044	0.0045
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0044	0.0045
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0033	0.0105	0.0172
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0023	0.0044	0.0258

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	11.953 uM	PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory)	ChEMBL.	No reference
IC50 (functional)	35.86 uM	PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory)	ChEMBL.	No reference
IC50 (functional)	35.86 uM	PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	0.3696 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)	8.9125 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)	= 28.1838 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	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: CHEMBL1597966
Search by Saint Jude

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 688789