TDR Targets

Basic information

Technical information

TDR Targets ID: 1264682
Name: N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2 -(2,3-dihydro-1,4-benzodioxin-7-ylsulfanyl)-N -(2-methylpropyl)acetamide
MW: 462.562 | Formula: C22H30N4O5S
H donors: 2 H acceptors: 3 LogP: 2.84 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CCCCn1c(=O)[nH]c(=O)c(c1N)N(C(=O)CSc1ccc2c(c1)OCCO2)CC(C)C
InChi: 1S/C22H30N4O5S/c1-4-5-8-25-20(23)19(21(28)24-22(25)29)26(12-14(2)3)18(27)13-32-15-6-7-16-17(11-15)31-10-9-30-16/h6-7,11,14H,4-5,8-10,12-13,23H2,1-3H3,(H,24,28,29)
InChiKey: HVSVXVQGZISDNY-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

N-(6-amino-1-butyl-2,4-dioxo-pyrimidin-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-7-ylsulfanyl)-N-isobutyl-acetamide
N-(6-amino-1-butyl-2,4-dioxo-5-pyrimidinyl)-2-(2,3-dihydro-1,4-benzodioxin-7-ylthio)-N-isobutylacetamide
N-(6-amino-1-butyl-2,4-diketo-pyrimidin-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-7-ylthio)-N-isobutyl-acetamide
N-(6-amino-1-butyl-2,4-dioxo-pyrimidin-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-7-ylsulfanyl)-N-(2-methylpropyl)ethanamide
T5424645

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Escherichia coli	penicillin-binding protein	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
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
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948
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
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
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
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

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
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.021	0.7003	1
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0099	0.2142	0.2826
Brugia malayi	nuclear hormone receptor family member odr-7	0.0099	0.2142	0.3059
Brugia malayi	ecdysteroid receptor	0.021	0.7003	1
Echinococcus granulosus	FTZ F1 alpha	0.021	0.7003	1
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0099	0.2142	0.3059
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.021	0.7003	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.021	0.7003	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.021	0.7003	1
Brugia malayi	ecdysone receptor	0.0099	0.2142	0.3059
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.021	0.7003	1
Brugia malayi	hypothetical protein	0.0111	0.2663	0.3803
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.021	0.7003	1
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0111	0.2663	0.3594
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.021	0.7003	1
Loa Loa (eye worm)	hypothetical protein	0.0099	0.2142	0.3059
Schistosoma mansoni	nuclear hormone receptor	0.0099	0.2142	0.2826
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.005	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0099	0.2142	0.3059
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.021	0.7003	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.021	0.7003	1
Echinococcus multilocularis	FTZ F1 alpha	0.021	0.7003	1
Loa Loa (eye worm)	hypothetical protein	0.0099	0.2142	0.3059
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.021	0.7003	1
Echinococcus granulosus	ecdysone induced protein 78C	0.021	0.7003	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.021	0.7003	1
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0099	0.2142	0.3059
Loa Loa (eye worm)	hypothetical protein	0.0111	0.2663	0.3803
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.021	0.7003	1
Schistosoma mansoni	nuclear receptor nhr-48	0.0099	0.2142	0.2826
Loa Loa (eye worm)	hypothetical protein	0.0099	0.2142	0.3059
Loa Loa (eye worm)	hypothetical protein	0.0099	0.2142	0.3059
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.021	0.7003	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0228	0.0326
Loa Loa (eye worm)	hypothetical protein	0.0111	0.2663	0.3803
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.021	0.7003	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0111	0.2663	0.3803
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.021	0.7003	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.021	0.7003	1
Schistosoma mansoni	coup transcription factor	0.021	0.7003	1
Loa Loa (eye worm)	hypothetical protein	0.021	0.7003	1
Loa Loa (eye worm)	hypothetical protein	0.0111	0.2663	0.3803
Loa Loa (eye worm)	hypothetical protein	0.0099	0.2142	0.3059
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.021	0.7003	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.021	0.7003	1
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0099	0.2142	0.2826
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.021	0.7003	1
Brugia malayi	Nuclear hormone receptor E75	0.0099	0.2142	0.3059
Schistosoma mansoni	retinoic acid receptor RXR	0.021	0.7003	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.021	0.7003	1
Loa Loa (eye worm)	hypothetical protein	0.0099	0.2142	0.3059
Loa Loa (eye worm)	hypothetical protein	0.021	0.7003	1
Loa Loa (eye worm)	hypothetical protein	0.0099	0.2142	0.3059
Schistosoma mansoni	nuclear hormone receptor	0.0099	0.2142	0.2826
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0228	0.0326
Brugia malayi	orphan nuclear receptor NR2E1	0.0099	0.2142	0.3059
Echinococcus granulosus	nuclear receptor nhr 48	0.0099	0.2142	0.2826
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0099	0.2142	0.2826
Loa Loa (eye worm)	steroid hormone receptor	0.021	0.7003	1
Brugia malayi	conserved hypotetical protein	0.0099	0.2142	0.3059
Echinococcus multilocularis	thyroid hormone receptor alpha	0.021	0.7003	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.021	0.7003	1
Schistosoma mansoni	nuclear receptor	0.0099	0.2142	0.2826
Brugia malayi	nuclear hormone receptor	0.0099	0.2142	0.3059
Echinococcus granulosus	thyroid hormone receptor alpha	0.0099	0.2142	0.2826
Schistosoma mansoni	nuclear hormone receptor	0.021	0.7003	1
Loa Loa (eye worm)	hypothetical protein	0.0111	0.2663	0.3803
Brugia malayi	photoreceptor-specific nuclear receptor	0.021	0.7003	1
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0099	0.2142	0.2826
Brugia malayi	tailless protein	0.0099	0.2142	0.3059
Schistosoma mansoni	zinc finger protein	0.0099	0.2142	0.2826
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.021	0.7003	1
Brugia malayi	Nuclear hormone receptor E75	0.0099	0.2142	0.3059
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.021	0.7003	1
Brugia malayi	nuclear receptor NHR-88	0.0099	0.2142	0.3059
Echinococcus multilocularis	ecdysone induced protein 78C	0.021	0.7003	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.021	0.7003	1
Loa Loa (eye worm)	hypothetical protein	0.021	0.7003	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.021	0.7003	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.021	0.7003	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0111	0.2663	0.3803
Schistosoma mansoni	nuclear receptor	0.0099	0.2142	0.2826
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0111	0.2663	0.3594
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.021	0.7003	1
Loa Loa (eye worm)	nuclear hormone receptor	0.0099	0.2142	0.3059
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0099	0.2142	0.2826
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.021	0.7003	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.021	0.7003	1
Brugia malayi	hypothetical protein	0.0099	0.2142	0.3059
Loa Loa (eye worm)	hypothetical protein	0.021	0.7003	1
Loa Loa (eye worm)	hypothetical protein	0.021	0.7003	1
Loa Loa (eye worm)	hypothetical protein	0.021	0.7003	1
Schistosoma mansoni	thyroid hormone receptor	0.021	0.7003	1
Loa Loa (eye worm)	hypothetical protein	0.0099	0.2142	0.3059
Loa Loa (eye worm)	hypothetical protein	0.0111	0.2663	0.3803
Brugia malayi	Steroid receptor seven-up type 2	0.021	0.7003	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.021	0.7003	1
Trypanosoma brucei	cytochrome P450, putative	0.005	0	0.5
Schistosoma mansoni	RAR-like nuclear receptor	0.021	0.7003	1
Echinococcus multilocularis	nuclear receptor nhr 48	0.0099	0.2142	0.2826
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0099	0.2142	0.3059
Brugia malayi	steroid hormone receptor	0.021	0.7003	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.021	0.7003	1
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0099	0.2142	0.2826
Onchocerca volvulus	Protein ultraspiracle homolog	0.021	0.7003	1
Brugia malayi	nuclear hormone receptor	0.021	0.7003	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.021	0.7003	1
Schistosoma mansoni	thyroid hormone receptor	0.021	0.7003	1
Loa Loa (eye worm)	hypothetical protein	0.0099	0.2142	0.3059
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0111	0.2663	0.3594
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.021	0.7003	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.021	0.7003	1
Trypanosoma cruzi	cytochrome P450, putative	0.005	0	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.021	0.7003	1
Brugia malayi	nuclear receptor NHR-67	0.0099	0.2142	0.3059
Brugia malayi	nuclear receptor RXR	0.0111	0.2663	0.3803
Loa Loa (eye worm)	DR-78	0.0099	0.2142	0.3059
Onchocerca volvulus		0.021	0.7003	1
Brugia malayi	hypothetical protein	0.0099	0.2142	0.3059
Brugia malayi	Nuclear hormone receptor-like 1	0.021	0.7003	1
Loa Loa (eye worm)	hypothetical protein	0.0099	0.2142	0.3059
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0099	0.2142	0.2826
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0099	0.2142	0.2826
Brugia malayi	nuclear receptor RXR	0.0099	0.2142	0.3059
Leishmania major	cytochrome p450-like protein	0.005	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0099	0.2142	0.3059
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0111	0.2663	0.3803
Trypanosoma cruzi	cytochrome P450, putative	0.005	0	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.021	0.7003	1
Loa Loa (eye worm)	hypothetical protein	0.0099	0.2142	0.3059
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.021	0.7003	1
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0099	0.2142	0.2826
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.021	0.7003	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.021	0.7003	1
Onchocerca volvulus	Bile acid receptor homolog	0.021	0.7003	1
Loa Loa (eye worm)	hypothetical protein	0.021	0.7003	1
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0099	0.2142	0.2826
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0111	0.2663	0.3594
Brugia malayi	hypothetical protein	0.0111	0.2663	0.3803
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0099	0.2142	0.2826
Brugia malayi	nuclear receptor NHR-88	0.021	0.7003	1
Loa Loa (eye worm)	hypothetical protein	0.021	0.7003	1
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0099	0.2142	0.3059
Schistosoma mansoni	steroid hormone receptor ad4bp	0.021	0.7003	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.021	0.7003	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 0.7079 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
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)	9.285 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)	26.6795 uM	PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 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
Potency (functional)	= 100 um	PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]	ChEMBL.	No reference
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855]	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: CHEMBL1363963

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 1264682