TDR Targets

Basic information

Technical information

TDR Targets ID: 1520339
Name: N-(4-methoxyphenyl)-2-[(5-oxo-2-propyl-[1,3,4 ]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfa nyl]acetamide
MW: 404.506 | Formula: C18H20N4O3S2
H donors: 1 H acceptors: 2 LogP: 2.39 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CCCc1nn2c(s1)nc(cc2=O)CSCC(=O)Nc1ccc(cc1)OC
InChi: 1S/C18H20N4O3S2/c1-3-4-16-21-22-17(24)9-13(20-18(22)27-16)10-26-11-15(23)19-12-5-7-14(25-2)8-6-12/h5-9H,3-4,10-11H2,1-2H3,(H,19,23)
InChiKey: ZIJNBOJBCRWZDF-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-(4-methoxyphenyl)-2-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylthio]acetamide
2-[(5-keto-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylthio]-N-(4-methoxyphenyl)acetamide
N-(4-methoxyphenyl)-2-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]ethanamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references
Homo sapiens	ATPase family, AAA domain containing 5	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
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
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
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	Get druggable targets OG5_139225	All targets in OG5_139225
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	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
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

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
Entamoeba histolytica	aldose reductase, putative	0.0749	0.7512	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0749	0.7512	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.006	0.0055	0.0073
Brugia malayi	steroid hormone receptor	0.006	0.0055	0.0073
Schistosoma mansoni	thyroid hormone receptor	0.006	0.0055	0.0073
Plasmodium falciparum	aldo-keto reductase, putative	0.0217	0.1751	0.5
Echinococcus granulosus	aldo keto reductase family 1, member B4	0.0217	0.1751	0.2331
Trichomonas vaginalis	aldo-keto reductase, putative	0.0749	0.7512	1
Trypanosoma cruzi	aldo-keto reductase	0.0749	0.7512	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.0055	0.0073
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0749	0.7512	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0749	0.7512	0.7512
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.006	0.0055	0.0073
Loa Loa (eye worm)	oxidoreductase	0.0749	0.7512	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0749	0.7512	1
Plasmodium vivax	aldehyde reductase, putative	0.0217	0.1751	0.5
Loa Loa (eye worm)	hypothetical protein	0.006	0.0055	0.0073
Schistosoma mansoni	potassium channel beta	0.0217	0.1751	0.2331
Echinococcus multilocularis	thyroid hormone receptor alpha	0.006	0.0055	0.0055
Schistosoma mansoni	RAR-like nuclear receptor	0.006	0.0055	0.0073
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0749	0.7512	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0749	0.7512	0.7512
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.006	0.0055	0.0073
Leishmania major	prostaglandin f synthase, putative	0.0749	0.7512	1
Echinococcus multilocularis	aldo keto reductase	0.0749	0.7512	0.7512
Onchocerca volvulus		0.0749	0.7512	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0749	0.7512	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0749	0.7512	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0749	0.7512	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.006	0.0055	0.0073
Brugia malayi	glutamate-cysteine ligase modifier subunit	0.0217	0.1751	0.2331
Echinococcus multilocularis	voltage gated potassium channel subunit	0.0217	0.1751	0.1751
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.006	0.0055	0.0073
Echinococcus granulosus	FTZ F1 alpha	0.006	0.0055	0.0073
Loa Loa (eye worm)	oxidoreductase	0.0749	0.7512	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.006	0.0055	0.0073
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0749	0.7512	0.7512
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0749	0.7512	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.0055	0.0073
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.006	0.0055	0.0073
Brugia malayi	photoreceptor-specific nuclear receptor	0.006	0.0055	0.0073
Schistosoma mansoni	nuclear hormone receptor	0.006	0.0055	0.0073
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.006	0.0055	0.0073
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.006	0.0055	0.0073
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.006	0.0055	0.0073
Schistosoma mansoni	pol-related	0.0749	0.7512	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.006	0.0055	0.0073
Loa Loa (eye worm)	hypothetical protein	0.006	0.0055	0.0073
Loa Loa (eye worm)	oxidoreductase	0.0749	0.7512	1
Brugia malayi	ecdysteroid receptor	0.006	0.0055	0.0073
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.006	0.0055	0.0073
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.006	0.0055	0.0055
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0749	0.7512	0.7512
Trypanosoma brucei	prostaglandin f synthase	0.0749	0.7512	1
Entamoeba histolytica	aldose reductase, putative	0.0749	0.7512	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.006	0.0055	0.0073
Onchocerca volvulus		0.0749	0.7512	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.0055	0.0073
Echinococcus granulosus	aldehyde reductase	0.0532	0.5163	0.6873
Trichomonas vaginalis	aldo-keto reductase, putative	0.0749	0.7512	1
Echinococcus granulosus	hypothetical protein	0.0749	0.7512	1
Mycobacterium leprae	Conserved hypothetical protein	0.0532	0.5163	0.5922
Echinococcus multilocularis	aldehyde reductase	0.0532	0.5163	0.5163
Trichomonas vaginalis	aldo-keto reductase, putative	0.0749	0.7512	1
Brugia malayi	NADH-dependent xylose reductase	0.0217	0.1751	0.2331
Brugia malayi	Steroid receptor seven-up type 2	0.006	0.0055	0.0073
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0749	0.7512	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0749	0.7512	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.006	0.0055	0.0073
Trichomonas vaginalis	aldo/keto reductase, putative	0.0749	0.7512	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.006	0.0055	0.0073
Onchocerca volvulus		0.0749	0.7512	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0749	0.7512	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0749	0.7512	0.7512
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.006	0.0055	0.0073
Echinococcus granulosus	aldo keto reductase	0.0749	0.7512	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0749	0.7512	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0749	0.7512	1
Schistosoma mansoni	aldo-keto reductase	0.0749	0.7512	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.006	0.0055	0.0073
Echinococcus multilocularis	aldo keto reductase	0.0749	0.7512	0.7512
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0749	0.7512	0.7512
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0749	0.7512	0.7512
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.006	0.0055	0.0073
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0749	0.7512	0.7512
Loa Loa (eye worm)	hypothetical protein	0.006	0.0055	0.0073
Echinococcus multilocularis	ecdysone induced protein 78C	0.006	0.0055	0.0055
Trichomonas vaginalis	aldo-keto reductase, putative	0.0749	0.7512	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.006	0.0055	0.0073
Plasmodium vivax	oxidoreductase, aldo/keto reductase domain containing protein	0.0217	0.1751	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0749	0.7512	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.0055	0.0073
Schistosoma mansoni	steroid hormone receptor ad4bp	0.006	0.0055	0.0073
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0749	0.7512	0.7512
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0749	0.7512	0.7512
Onchocerca volvulus		0.0217	0.1751	0.2275
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.006	0.0055	0.0073
Loa Loa (eye worm)	oxidoreductase	0.0749	0.7512	1
Echinococcus multilocularis	aldo keto reductase	0.0749	0.7512	0.7512
Trichomonas vaginalis	aldo-keto reductase, putative	0.0749	0.7512	1
Trypanosoma brucei	aldo-keto reductase, putative	0.0749	0.7512	1
Loa Loa (eye worm)	glutamate-cysteine ligase modifier subunit	0.0217	0.1751	0.2331
Onchocerca volvulus		0.0749	0.7512	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.006	0.0055	0.0055
Giardia lamblia	Aldose reductase	0.0749	0.7512	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.006	0.0055	0.0073
Loa Loa (eye worm)	steroid hormone receptor	0.006	0.0055	0.0073
Trypanosoma cruzi	aldo/keto reductase, putative	0.0749	0.7512	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0749	0.7512	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.006	0.0055	0.0073
Loa Loa (eye worm)	hypothetical protein	0.0749	0.7512	1
Echinococcus granulosus	voltage gated potassium channel subunit	0.0217	0.1751	0.2331
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.006	0.0055	0.0073
Loa Loa (eye worm)	oxidoreductase	0.0749	0.7512	1
Toxoplasma gondii	aldose reductase, putative	0.0749	0.7512	1
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0749	0.7512	1
Onchocerca volvulus		0.0749	0.7512	1
Brugia malayi	nuclear receptor NHR-88	0.006	0.0055	0.0073
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0749	0.7512	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0749	0.7512	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.006	0.0055	0.0073
Trichomonas vaginalis	aldo-keto reductase, putative	0.0749	0.7512	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.006	0.0055	0.0055
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0749	0.7512	0.7512
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0749	0.7512	1
Entamoeba histolytica	aldose reductase, putative	0.0749	0.7512	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.006	0.0055	0.0073
Giardia lamblia	Aldose reductase	0.0749	0.7512	0.5
Echinococcus multilocularis	aldo keto reductase	0.0749	0.7512	0.7512
Schistosoma mansoni	retinoic acid receptor RXR	0.006	0.0055	0.0073
Plasmodium falciparum	aldehyde reductase, putative	0.0217	0.1751	0.5
Schistosoma mansoni	thyroid hormone receptor	0.006	0.0055	0.0073
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.006	0.0055	0.0055
Echinococcus granulosus	aldo keto reductase	0.0749	0.7512	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0749	0.7512	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0749	0.7512	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.006	0.0055	0.0055
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.006	0.0055	0.0055
Trichomonas vaginalis	aldo-keto reductase, putative	0.0749	0.7512	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.006	0.0055	0.0073
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.006	0.0055	0.0073
Leishmania major	aldo-keto reductase-like protein	0.0749	0.7512	1
Echinococcus granulosus	ecdysone induced protein 78C	0.006	0.0055	0.0073
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.006	0.0055	0.0073
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0749	0.7512	1
Brugia malayi	Nuclear hormone receptor-like 1	0.006	0.0055	0.0073
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.006	0.0055	0.0073
Echinococcus multilocularis	FTZ F1 alpha	0.006	0.0055	0.0055
Echinococcus granulosus	aldo keto reductase	0.0749	0.7512	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.006	0.0055	0.0073
Mycobacterium ulcerans	oxidoreductase	0.0749	0.7512	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.0055	0.0073
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0749	0.7512	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0749	0.7512	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0749	0.7512	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0749	0.7512	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.006	0.0055	0.0073
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.006	0.0055	0.0073
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0749	0.7512	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.006	0.0055	0.0073
Brugia malayi	nuclear hormone receptor	0.006	0.0055	0.0073
Onchocerca volvulus		0.0749	0.7512	1
Schistosoma mansoni	coup transcription factor	0.006	0.0055	0.0073
Schistosoma mansoni	aldo-keto reductase	0.0749	0.7512	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	5.0119 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)	14.575 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)	28.1838 uM	PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813]	ChEMBL.	No reference
Potency (functional)	100 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

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

ChEMBL: CHEMBL1707371

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 1520339