TDR Targets

Basic information

Technical information

TDR Targets ID: 1348321
Name: 2-(3-ethyl-5-methyl-7-oxo-2-sulfanylidene-[1, 3]thiazolo[4,5-d]pyrimidin-6-yl)-N-[2-(triflu oromethyl)phenyl]acetamide
MW: 428.452 | Formula: C17H15F3N4O2S2
H donors: 1 H acceptors: 2 LogP: 2.57 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCn1c(=S)sc2c1nc(C)n(c2=O)CC(=O)Nc1ccccc1C(F)(F)F
InChi: 1S/C17H15F3N4O2S2/c1-3-23-14-13(28-16(23)27)15(26)24(9(2)21-14)8-12(25)22-11-7-5-4-6-10(11)17(18,19)20/h4-7H,3,8H2,1-2H3,(H,22,25)
InChiKey: GNBQOIAIAWKCMR-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-(3-ethyl-5-methyl-7-oxo-2-thioxo-thiazolo[4,5-d]pyrimidin-6-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
2-(3-ethyl-5-methyl-7-oxo-2-thioxo-6-thiazolo[4,5-d]pyrimidinyl)-N-[2-(trifluoromethyl)phenyl]acetamide
2-(3-ethyl-7-keto-5-methyl-2-thioxo-thiazolo[4,5-d]pyrimidin-6-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
2-(3-ethyl-5-methyl-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)-N-[2-(trifluoromethyl)phenyl]ethanamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	lysine (K)-specific methyltransferase 2A	Starlite/ChEMBL	No references
Homo sapiens	glycoprotein hormones, alpha polypeptide	Starlite/ChEMBL	No references
Homo sapiens	multiple endocrine neoplasia I		No references
Homo sapiens	acid phosphatase 1, soluble	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	Get druggable targets OG5_127571	All targets in OG5_127571
Toxoplasma gondii	histone lysine methyltransferase SET1	Get druggable targets OG5_130642	All targets in OG5_130642
Mycobacterium tuberculosis	Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase)	Get druggable targets OG5_127571	All targets in OG5_127571
Schistosoma mansoni	mixed-lineage leukemia protein mll	Get druggable targets OG5_130642	All targets in OG5_130642
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	Get druggable targets OG5_127571	All targets in OG5_127571
Neospora caninum	Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a	Get druggable targets OG5_130642	All targets in OG5_130642
Brugia malayi	Low molecular weight phosphotyrosine protein phosphatase containing protein	Get druggable targets OG5_127571	All targets in OG5_127571
Echinococcus multilocularis	dnaJ subfamily B	Get druggable targets OG5_133913	All targets in OG5_133913
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_133913	All targets in OG5_133913
Echinococcus granulosus	dnaJ subfamily B	Get druggable targets OG5_133913	All targets in OG5_133913
Schistosoma japonicum	Menin, putative	Get druggable targets OG5_133913	All targets in OG5_133913
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpA	Get druggable targets OG5_127571	All targets in OG5_127571
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	Get druggable targets OG5_127571	All targets in OG5_127571
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	Get druggable targets OG5_127571	All targets in OG5_127571
Candida albicans	C terminus of potential Low molecular weight phosphoTyrosine Phosphatase	Get druggable targets OG5_127571	All targets in OG5_127571
Entamoeba histolytica	protein tyrosine phosphatase, putative	Get druggable targets OG5_127571	All targets in OG5_127571
Entamoeba histolytica	protein tyrosine phosphatase, putative	Get druggable targets OG5_127571	All targets in OG5_127571
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	Get druggable targets OG5_127571	All targets in OG5_127571
Giardia lamblia	Low molecular weight protein-tyrosine-phosphatase	Get druggable targets OG5_127571	All targets in OG5_127571
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	Get druggable targets OG5_127571	All targets in OG5_127571
Candida albicans	3' exon of potential Low molecular weight phosphoTyrosine Phosphatase gene	Get druggable targets OG5_127571	All targets in OG5_127571
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	Get druggable targets OG5_127571	All targets in OG5_127571
Onchocerca volvulus		Get druggable targets OG5_127571	All targets in OG5_127571
Schistosoma japonicum	ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative	Get druggable targets OG5_130642	All targets in OG5_130642

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium tuberculosis	Probable acyl-[acyl-carrier protein] desaturase DesA1 (acyl-[ACP] desaturase) (stearoyl-ACP desaturase) (protein Des)	acid phosphatase 1, soluble	112 aa	107 aa	24.3 %
Toxoplasma gondii	intraflagellar transport protein 172, putative	glycoprotein hormones, alpha polypeptide	116 aa	94 aa	26.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0009	0.009	0.0074
Trichomonas vaginalis	helicase, putative	0.0008	0.0074	0.0164
Echinococcus granulosus	cpg binding protein	0.0037	0.0662	0.0578
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0226	0.4526	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0074	0.0164
Echinococcus multilocularis	cpg binding protein	0.0037	0.0662	0.0578
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0074	0.0164
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0074	0.0164
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0066	0.1256	0.5
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0226	0.4526	1
Brugia malayi	Low molecular weight phosphotyrosine protein phosphatase containing protein	0.0226	0.4526	1
Trypanosoma cruzi	hypothetical protein, conserved	0.007	0.1336	0.5
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0011	0.0133	0.0044
Giardia lamblia	Low molecular weight protein-tyrosine-phosphatase	0.0226	0.4526	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0074	0.0164
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0074	0.0164
Schistosoma mansoni	cpg binding protein	0.0035	0.0622	0.0608
Schistosoma mansoni	hypothetical protein	0.0494	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0074	0.0164
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0226	0.4526	1
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	0.0226	0.4526	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0074	0.0164
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0074	0.0164
Echinococcus multilocularis	dnaJ subfamily B	0.0494	1	1
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0226	0.4526	1
Trypanosoma cruzi	hypothetical protein, conserved	0.007	0.1336	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0074	0.0164
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0226	0.4526	0.5
Mycobacterium tuberculosis	Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase)	0.0156	0.3105	0.5
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0226	0.4526	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0074	0.0164
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0226	0.4526	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0074	0.0164
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0074	0.0164
Trypanosoma brucei	low molecular weight protein tyrosine phosphatase, putative	0.007	0.1336	0.5
Schistosoma mansoni	cpg binding protein	0.0037	0.0662	0.0648
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0074	0.0164
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0035	0.0622	0.1113
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0074	0.0164
Brugia malayi	CXXC zinc finger family protein	0.0035	0.0622	0.1119
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0074	0.0164
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.007	0.1336	0.2951
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0226	0.4526	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0074	0.1416	0.1403
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.007	0.1336	0.2951
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0011	0.0133	0.0044
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpA	0.0226	0.4526	0.5
Leishmania major	hypothetical protein, conserved	0.007	0.1336	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0074	0.0164
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0074	0.0164
Onchocerca volvulus		0.0226	0.4526	1
Schistosoma mansoni	cpg binding protein	0.0037	0.0662	0.0648

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	16.2 uM	PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory)	ChEMBL.	No reference
IC50 (binding)	= 22.671 uM	PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput screening assay to identify inhibitors of IMP-1metallo-beta-lactamase. (Class of assay: confirmatory)	ChEMBL.	No reference
IC50 (binding)	> 59.64 uM	PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput screening assay to identify inhibitors of VIM-2 metallo-beta-lactamase. (Class of assay: confirmatory)	ChEMBL.	No reference
IC50 (binding)	> 59.64 uM	PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput counterscreen to identify inhibitors of TEM-1 metallo-beta-lactamase. (Class of assay: confirmatory)	ChEMBL.	No reference
IC50 (functional)	80 uM	PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	2.0787 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)	10 uM	PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 12.5893 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	23.0999 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)	31.6228 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 35.4813 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 (binding)	= 44.6684 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory)	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: CHEMBL1446754

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1348321