TDR Targets

Basic information

Technical information

TDR Targets ID: 1268262
Name: 2-[2,4-dioxo-1-(phenylmethyl)-5,6,7,8-tetrahy dro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]aceti c acid
MW: 370.422 | Formula: C19H18N2O4S
H donors: 1 H acceptors: 4 LogP: 3.14 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)Cn1c(=O)n(Cc2ccccc2)c2c(c1=O)c1CCCCc1s2
InChi: 1S/C19H18N2O4S/c22-15(23)11-20-17(24)16-13-8-4-5-9-14(13)26-18(16)21(19(20)25)10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,22,23)
InChiKey: VCCTWDOSNBFBQM-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

2-[2,4-dioxo-1-(phenylmethyl)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-3-yl]acetic acid
2-[1-(benzyl)-2,4-diketo-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-3-yl]acetic acid
2-[2,4-dioxo-1-(phenylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethanoic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	ataxin 2	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 granulosus	guanine nucleotide binding protein Gs 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
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
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
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
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	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
Trichomonas vaginalis	alpha-glucosidase, putative	0.0335	0.1096	0.2294
Trichomonas vaginalis	alpha-glucosidase, putative	0.015	0.0316	0.0636
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.1195	0.4721	0.4721
Onchocerca volvulus	Glucosylceramidase homolog	0.0784	0.2989	0.2761
Schistosoma mansoni	alpha-glucosidase	0.156	0.6258	0.62
Echinococcus multilocularis	lysosomal alpha glucosidase	0.1745	0.7038	0.6936
Loa Loa (eye worm)	hypothetical protein	0.1131	0.445	0.445
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0335	0.1096	0.2294
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0335	0.1096	1
Schistosoma mansoni	bile acid beta-glucosidase-related	0.1676	0.6744	0.6694
Trichomonas vaginalis	glucosylceramidase, putative	0.1195	0.4721	1
Echinococcus granulosus	lysosomal alpha glucosidase	0.1745	0.7038	0.6936
Trichomonas vaginalis	alpha-glucosidase, putative	0.0335	0.1096	0.2294
Trichomonas vaginalis	maltase-glucoamylase, putative	0.015	0.0316	0.0636
Trypanosoma cruzi	hypothetical protein, conserved	0.0335	0.1096	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0784	0.2989	0.6319
Trichomonas vaginalis	alpha-glucosidase, putative	0.015	0.0316	0.0636
Brugia malayi	Glycosyl hydrolases family 31 protein	0.1745	0.7038	0.6941
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0335	0.1096	0.2294
Schistosoma mansoni	ceramide glucosyltransferase	0.2448	1	1
Schistosoma mansoni	hypothetical protein	0.0197	0.0517	0.037
Onchocerca volvulus	Ceramide glucosyltransferase homolog	0.2448	1	1
Echinococcus multilocularis	bile acid beta glucosidase	0.1676	0.6744	0.6632
Giardia lamblia	Ceramide glucosyltransferase	0.111	0.4361	1
Schistosoma mansoni	alpha glucosidase	0.0335	0.1096	0.0958
Echinococcus multilocularis	non lysosomal glucosylceramidase	0.1676	0.6744	0.6632
Echinococcus multilocularis	lysosomal alpha glucosidase	0.1745	0.7038	0.6936
Trichomonas vaginalis	glucosylceramidase, putative	0.0784	0.2989	0.6319
Trichomonas vaginalis	glycogen debranching enzyme, putative	0.0154	0.0332	0.067
Trichomonas vaginalis	glucosylceramidase, putative	0.0784	0.2989	0.6319
Loa Loa (eye worm)	ceramide glucosyltransferase	0.2448	1	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0335	0.1096	1
Echinococcus multilocularis	ceramide glucosyltransferase	0.2448	1	1
Trichomonas vaginalis	glucosylceramidase, putative	0.1195	0.4721	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0784	0.2989	0.6319
Leishmania major	alpha glucosidase II subunit, putative	0.0335	0.1096	1
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.015	0.0316	0.0636
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0335	0.1096	0.2294
Loa Loa (eye worm)	hypothetical protein	0.015	0.0316	0.0316
Trichomonas vaginalis	glucosylceramidase, putative	0.0827	0.3167	0.6697
Onchocerca volvulus		0.1048	0.4102	0.3909
Trichomonas vaginalis	alpha-glucosidase, putative	0.015	0.0316	0.0636
Trypanosoma brucei	glucosidase, putative	0.0335	0.1096	1
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.015	0.0316	0.0636
Trichomonas vaginalis	alpha-glucosidase, putative	0.0335	0.1096	0.2294
Echinococcus granulosus	non lysosomal glucosylceramidase	0.1676	0.6744	0.6632
Trichomonas vaginalis	glucosylceramidase, putative	0.1195	0.4721	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.015	0.0316	0.0636
Trichomonas vaginalis	glucosylceramidase, putative	0.0827	0.3167	0.6697
Trichomonas vaginalis	glucosylceramidase, putative	0.0784	0.2989	0.6319
Trichomonas vaginalis	alpha-glucosidase, putative	0.0335	0.1096	0.2294
Schistosoma mansoni	bile acid beta-glucosidase-related	0.1676	0.6744	0.6694
Echinococcus granulosus	ceramide glucosyltransferase	0.2448	1	1
Loa Loa (eye worm)	hypothetical protein	0.0154	0.0332	0.0332
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0335	0.1096	1
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0335	0.1096	1
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0335	0.1096	0.0806
Echinococcus granulosus	bile acid beta glucosidase	0.1676	0.6744	0.6632
Brugia malayi	Amylo-alpha-1,6-glucosidase family protein	0.0154	0.0332	0.0017
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.1745	0.7038	0.7038
Echinococcus granulosus	neutral alpha glucosidase AB	0.0335	0.1096	0.079
Trichomonas vaginalis	glucosylceramidase, putative	0.1195	0.4721	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.015	0.0316	0.0636
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0335	0.1096	0.079
Schistosoma mansoni	alpha-glucosidase	0.156	0.6258	0.62
Entamoeba histolytica	glycogen debranching enzyme, putative	0.0154	0.0332	0.0206
Trichomonas vaginalis	glucosylceramidase, putative	0.0784	0.2989	0.6319
Trichomonas vaginalis	alpha-glucosidase, putative	0.0335	0.1096	0.2294
Trichomonas vaginalis	glycogen debranching enzyme, putative	0.0154	0.0332	0.067
Trichomonas vaginalis	glucosylceramidase, putative	0.1195	0.4721	1
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.1195	0.4721	0.4549
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0335	0.1096	0.1096
Trichomonas vaginalis	glucosylceramidase, putative	0.1195	0.4721	1
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0335	0.1096	0.2294
Trichomonas vaginalis	glucosylceramidase, putative	0.0784	0.2989	0.6319
Schistosoma mansoni	ceramide glucosyltransferase	0.2448	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	5.6234 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	8.2753 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)	19.9526 uM	PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 70.7946 um	PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]	ChEMBL.	No reference
Potency (functional)	79.4328 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)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	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: CHEMBL1373436

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1268262