TDR Targets

Basic information

Technical information

TDR Targets ID: 319679
Name: 2-[3-(4-methoxyphenyl)-4-oxo-5-phenylthieno[2 ,3-d]pyrimidin-2-yl]sulfanylacetohydrazide
MW: 438.523 | Formula: C21H18N4O3S2
H donors: 2 H acceptors: 2 LogP: 3.59 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: NNC(=O)CSc1nc2scc(c2c(=O)n1c1ccc(cc1)OC)c1ccccc1
InChi: 1S/C21H18N4O3S2/c1-28-15-9-7-14(8-10-15)25-20(27)18-16(13-5-3-2-4-6-13)11-29-19(18)23-21(25)30-12-17(26)24-22/h2-11H,12,22H2,1H3,(H,24,26)
InChiKey: FIWQWQIUCQHSOA-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-(4-methoxyphenyl)-4-oxo-5-phenyl-thieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide
2-[[3-(4-methoxyphenyl)-4-oxo-5-phenyl-2-thieno[2,3-d]pyrimidinyl]thio]acetohydrazide
2-[3-(4-methoxyphenyl)-4-oxo-5-phenyl-thieno[2,3-d]pyrimidin-2-yl]sulfanylethanehydrazide
2-[[4-keto-3-(4-methoxyphenyl)-5-phenyl-thieno[2,3-d]pyrimidin-2-yl]thio]acetohydrazide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	transglutaminase 2	Starlite/ChEMBL	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
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0025	0.4005	0.4005
Brugia malayi	Cytochrome P450 family protein	0.0014	0.0107	0.0107
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0025	0.4005	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0025	0.4005	0.4005
Loa Loa (eye worm)	hypothetical protein	0.0025	0.4005	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0025	0.4005	0.4005
Brugia malayi	steroid hormone receptor	0.0025	0.4005	0.4005
Leishmania major	cytochrome p450-like protein	0.0014	0.0107	0.5
Trypanosoma cruzi	cytochrome P450, putative	0.0014	0.0107	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0025	0.4005	0.4005
Loa Loa (eye worm)	hypothetical protein	0.0025	0.4005	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0025	0.4005	0.4005
Echinococcus multilocularis	FTZ F1 alpha	0.0025	0.4005	0.4005
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0025	0.4005	0.4005
Trypanosoma brucei	cytochrome P450, putative	0.0014	0.0107	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0025	0.4005	0.4005
Trypanosoma cruzi	cytochrome P450, putative	0.0014	0.0107	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0014	0.0107	0.0268
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0025	0.4005	0.4005
Loa Loa (eye worm)	hypothetical protein	0.0025	0.4005	1
Mycobacterium ulcerans	hypothetical protein	0.0043	1	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0014	0.0107	0.0268
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0025	0.4005	0.4005
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0025	0.4005	0.4005
Loa Loa (eye worm)	hypothetical protein	0.0025	0.4005	1
Echinococcus granulosus	FTZ F1 alpha	0.0025	0.4005	0.4005
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0025	0.4005	0.4005
Schistosoma mansoni	nuclear hormone receptor	0.0025	0.4005	0.4005
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0025	0.4005	0.4005
Brugia malayi	photoreceptor-specific nuclear receptor	0.0025	0.4005	0.4005
Loa Loa (eye worm)	CYP4Cod1	0.0014	0.0107	0.0268
Echinococcus granulosus	ecdysone induced protein 78C	0.0025	0.4005	0.4005
Brugia malayi	nuclear receptor NHR-88	0.0025	0.4005	0.4005
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0025	0.4005	0.4005
Loa Loa (eye worm)	hypothetical protein	0.0025	0.4005	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0043	1	0.5
Brugia malayi	ecdysteroid receptor	0.0025	0.4005	0.4005
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0025	0.4005	0.4005
Brugia malayi	nuclear hormone receptor	0.0025	0.4005	0.4005
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0025	0.4005	0.4005
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0025	0.4005	0.4005
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0025	0.4005	0.4005
Schistosoma mansoni	hypothetical protein	0.0043	1	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0025	0.4005	0.4005
Schistosoma mansoni	coup transcription factor	0.0025	0.4005	0.4005
Echinococcus multilocularis	Transglutaminase	0.0043	1	1
Loa Loa (eye worm)	steroid hormone receptor	0.0025	0.4005	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0025	0.4005	1
Giardia lamblia	Transglutaminase/protease, putative	0.0043	1	0.5
Onchocerca volvulus		0.0043	1	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0043	1	0.5
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0025	0.4005	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0025	0.4005	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0025	0.4005	0.4005
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0025	0.4005	0.4005
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0025	0.4005	0.4005
Schistosoma mansoni	retinoic acid receptor RXR	0.0025	0.4005	0.4005
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0025	0.4005	0.4005
Brugia malayi	Steroid receptor seven-up type 2	0.0025	0.4005	0.4005
Mycobacterium ulcerans	transglutaminase family protein	0.0043	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0025	0.4005	0.4005
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0025	0.4005	0.4005
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0025	0.4005	0.4005
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0025	0.4005	1
Mycobacterium ulcerans	putative transglutaminase-like protein	0.0043	1	1
Schistosoma mansoni	thyroid hormone receptor	0.0025	0.4005	0.4005
Brugia malayi	Nuclear hormone receptor-like 1	0.0025	0.4005	0.4005
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0025	0.4005	1
Mycobacterium tuberculosis	Conserved protein	0.0043	1	0.5
Mycobacterium ulcerans	hypothetical protein	0.0043	1	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0025	0.4005	0.4005
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0025	0.4005	0.4005
Echinococcus multilocularis	ecdysone induced protein 78C	0.0025	0.4005	0.4005
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0025	0.4005	0.4005
Loa Loa (eye worm)	hypothetical protein	0.0025	0.4005	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0025	0.4005	0.4005
Loa Loa (eye worm)	hypothetical protein	0.0025	0.4005	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0025	0.4005	0.4005
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0025	0.4005	0.4005
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0025	0.4005	0.4005
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0025	0.4005	1
Mycobacterium leprae	Conserved hypothetical protein	0.0043	1	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0025	0.4005	0.4005
Echinococcus granulosus	Transglutaminase	0.0043	1	1
Mycobacterium tuberculosis	Hypothetical protein	0.0043	1	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0025	0.4005	0.4005
Mycobacterium tuberculosis	Long conserved protein	0.0043	1	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0025	0.4005	0.4005
Brugia malayi	Cytochrome P450 family protein	0.0014	0.0107	0.0107
Mycobacterium leprae	Conserved hypothetical protein	0.0043	1	0.5
Giardia lamblia	Hypothetical protein	0.0043	1	0.5
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0025	0.4005	0.4005
Trichomonas vaginalis	peptide N-glycanase, putative	0.0043	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0025	0.4005	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2.1 uM	Inhibitory concentration against tissue transglutaminase	ChEMBL.	15780627
IC50 (binding)	= 2.1 uM	Inhibitory concentration against tissue transglutaminase	ChEMBL.	15780627

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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

PubChem: 11655066

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 319679