TDR Targets

Basic information

Technical information

TDR Targets ID: 1573253
Name: N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3 ,4-d]pyrazol-3-yl)-2-(4-methoxyphenoxy)acetam ide
MW: 393.457 | Formula: C18H23N3O5S
H donors: 1 H acceptors: 4 LogP: 1.08 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)OCC(=O)Nc1c2CS(=O)(=O)Cc2nn1C(C)(C)C
InChi: 1S/C18H23N3O5S/c1-18(2,3)21-17(14-10-27(23,24)11-15(14)20-21)19-16(22)9-26-13-7-5-12(25-4)6-8-13/h5-8H,9-11H2,1-4H3,(H,19,22)
InChiKey: LVQJVGYAOPTOIX-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-(2-tert-butyl-5,5-diketo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl)-2-(4-methoxyphenoxy)acetamide
N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl)-2-(4-methoxyphenoxy)ethanamide
ZINC05077897

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Human immunodeficiency virus 1	Aberrant vpr protein	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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0083	0.5077	0.461
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0083	0.5077	1
Toxoplasma gondii	LsmAD domain-containing protein	0.003	0.0866	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0083	0.5077	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0083	0.5077	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0083	0.5077	0.5077
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0044	0.1938	0.1071
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0044	0.1938	0.1173
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0083	0.5077	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0083	0.5077	1
Loa Loa (eye worm)	hypothetical protein	0.0083	0.5077	0.461
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0083	0.5077	0.461
Brugia malayi	photoreceptor-specific nuclear receptor	0.0083	0.5077	0.5077
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0083	0.5077	0.461
Onchocerca volvulus		0.0083	0.5077	1
Brugia malayi	tailless protein	0.0039	0.1561	0.1561
Brugia malayi	nuclear receptor NHR-88	0.0083	0.5077	0.5077
Brugia malayi	Steroid receptor seven-up type 2	0.0083	0.5077	0.5077
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0083	0.5077	1
Brugia malayi	nuclear hormone receptor family member odr-7	0.0039	0.1561	0.1561
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0083	0.5077	0.5077
Loa Loa (eye worm)	DR-78	0.0039	0.1561	0.0761
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0083	0.5077	0.5077
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0083	0.5077	0.461
Loa Loa (eye worm)	hypothetical protein	0.0044	0.1938	0.1173
Loa Loa (eye worm)	steroid hormone receptor	0.0083	0.5077	0.461
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.0866	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.0044	0.1938	0.1938
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0083	0.5077	0.5077
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1561	0.0761
Plasmodium vivax	ataxin-2 like protein, putative	0.003	0.0866	0.5
Echinococcus multilocularis	ecdysone induced protein 78C	0.0083	0.5077	1
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0039	0.1561	0.0761
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0083	0.5077	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.0083	0.5077	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1561	0.0761
Brugia malayi	Nuclear hormone receptor-like 1	0.0044	0.1938	0.1938
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0083	0.5077	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0083	0.5077	0.461
Trypanosoma brucei	PAB1-binding protein , putative	0.003	0.0866	0.5
Loa Loa (eye worm)	hypothetical protein	0.0083	0.5077	0.461
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1561	0.0761
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0083	0.5077	0.461
Brugia malayi	conserved hypotetical protein	0.0039	0.1561	0.1561
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0039	0.1561	0.1561
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1561	0.0761
Echinococcus multilocularis	FTZ F1 alpha	0.0083	0.5077	1
Brugia malayi	nuclear receptor RXR	0.0039	0.1561	0.1561
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0083	0.5077	1
Schistosoma mansoni	thyroid hormone receptor	0.0083	0.5077	1
Brugia malayi	Nuclear hormone receptor E75	0.0039	0.1561	0.1561
Loa Loa (eye worm)	hypothetical protein	0.0044	0.1938	0.1173
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0083	0.5077	0.5077
Loa Loa (eye worm)	hypothetical protein	0.0044	0.1938	0.1173
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0083	0.5077	0.461
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1561	0.0761
Brugia malayi	Nuclear hormone receptor-like 1	0.0083	0.5077	0.5077
Loa Loa (eye worm)	hypothetical protein	0.0083	0.5077	0.461
Leishmania major	hypothetical protein, conserved	0.003	0.0866	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0083	0.5077	0.5077
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0083	0.5077	1
Echinococcus granulosus	ecdysone induced protein 78C	0.0083	0.5077	1
Loa Loa (eye worm)	hypothetical protein	0.0083	0.5077	0.461
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1561	0.0761
Schistosoma mansoni	nuclear hormone receptor	0.0083	0.5077	1
Brugia malayi	nuclear receptor NHR-67	0.0039	0.1561	0.1561
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0044	0.1938	0.1071
Brugia malayi	nuclear hormone receptor	0.0039	0.1561	0.1561
Brugia malayi	hypothetical protein	0.0044	0.1938	0.1938
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0083	0.5077	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0083	0.5077	0.5077
Loa Loa (eye worm)	hypothetical protein	0.0044	0.1938	0.1173
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0083	0.5077	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0083	0.5077	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0083	0.5077	0.5077
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1561	0.0761
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0083	0.5077	0.5077
Brugia malayi	orphan nuclear receptor NR2E1	0.0039	0.1561	0.1561
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0083	0.5077	1
Brugia malayi	hypothetical protein	0.003	0.0866	0.0866
Loa Loa (eye worm)	hypothetical protein	0.0083	0.5077	0.461
Brugia malayi	ecdysteroid receptor	0.0083	0.5077	0.5077
Brugia malayi	steroid hormone receptor	0.0083	0.5077	0.5077
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0044	0.1938	0.1071
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0083	0.5077	1
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0039	0.1561	0.1561
Loa Loa (eye worm)	hypothetical protein	0.0083	0.5077	0.461
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1561	0.0761
Echinococcus granulosus	FTZ F1 alpha	0.0083	0.5077	1
Loa Loa (eye worm)	nuclear hormone receptor	0.0039	0.1561	0.0761
Brugia malayi	hypothetical protein	0.0039	0.1561	0.1561
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0083	0.5077	1
Loa Loa (eye worm)	hypothetical protein	0.0044	0.1938	0.1173
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0083	0.5077	0.5077
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0083	0.5077	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.0866	0.5
Onchocerca volvulus	Bile acid receptor homolog	0.0083	0.5077	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1561	0.0761
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0083	0.5077	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1561	0.0761
Brugia malayi	Nuclear hormone receptor E75	0.0039	0.1561	0.1561
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1561	0.0761
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	1	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.0866	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0083	0.5077	0.5077
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0039	0.1561	0.0761
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0083	0.5077	1
Brugia malayi	nuclear receptor RXR	0.0044	0.1938	0.1938
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0083	0.5077	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0083	0.5077	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0083	0.5077	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.0866	0.5
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0044	0.1938	0.1071
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0083	0.5077	0.5077
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0083	0.5077	0.461
Brugia malayi	ecdysone receptor	0.0039	0.1561	0.1561
Loa Loa (eye worm)	hypothetical protein	0.0083	0.5077	0.461
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0083	0.5077	1
Schistosoma mansoni	coup transcription factor	0.0083	0.5077	1
Brugia malayi	nuclear hormone receptor	0.0083	0.5077	0.5077
Schistosoma mansoni	retinoic acid receptor RXR	0.0083	0.5077	1
Brugia malayi	hypothetical protein	0.0039	0.1561	0.1561
Brugia malayi	nuclear receptor NHR-88	0.0039	0.1561	0.1561
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1561	0.0761
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1561	0.0761
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0083	0.5077	0.5077
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	1	1
Brugia malayi	hypothetical protein	0.0044	0.1938	0.1938
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0083	0.5077	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.8913 uM	PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	16.5113 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)	23.1093 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory)	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: CHEMBL1883686

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1573253