TDR Targets

Basic information

Technical information

TDR Targets ID: 1447673
Name: N,N'-diethyl-1-[1-(4-methoxyphenyl)-2,5-dioxo pyrrolidin-3-yl]sulfanylmethanimidamide
MW: 335.421 | Formula: C16H21N3O3S
H donors: 1 H acceptors: 2 LogP: 1.91 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCNC(=NCC)SC1CC(=O)N(C1=O)c1ccc(cc1)OC
InChi: 1S/C16H21N3O3S/c1-4-17-16(18-5-2)23-13-10-14(20)19(15(13)21)11-6-8-12(22-3)9-7-11/h6-9,13H,4-5,10H2,1-3H3,(H,17,18)
InChiKey: XTWKEHUBTLKLER-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,N'-diethyl-1-[1-(4-methoxyphenyl)-2,5-dioxo-pyrrolidin-3-yl]sulfanyl-formamidine
N,N'-diethyl-1-[[1-(4-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]thio]formamidine
1-[[2,5-diketo-1-(4-methoxyphenyl)pyrrolidin-3-yl]thio]-N,N'-diethyl-formamidine
N,N'-diethyl-1-[1-(4-methoxyphenyl)-2,5-dioxo-pyrrolidin-3-yl]sulfanyl-methanimidamide
1-(4-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl N,N'-diethylimidothiocarbamate
MLS000532213
SMR000137153
CBDivE_010345

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
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 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 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
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	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
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	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
Leishmania major	beta tubulin	0.1002	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0561	0.4052	0.4052
Echinococcus granulosus	tubulin alpha 1C chain	0.0561	0.4052	0.1851
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0361	0.1351	0.1351
Loa Loa (eye worm)	tubulin alpha chain	0.0561	0.4052	0.3718
Loa Loa (eye worm)	alpha-tubulin	0.0561	0.4052	0.3718
Giardia lamblia	Beta tubulin	0.1002	1	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.1002	1	1
Trichomonas vaginalis	tubulin gamma chain, putative	0.0461	0.2701	0.2701
Echinococcus granulosus	tubulin alpha 3 chain	0.0561	0.4052	0.1851
Loa Loa (eye worm)	BEN-1 protein	0.1002	1	1
Schistosoma mansoni	alpha tubulin	0.0561	0.4052	0.1851
Leishmania major	beta tubulin	0.1002	1	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.1002	1	1
Schistosoma mansoni	tubulin subunit beta	0.1002	1	1
Leishmania major	alpha tubulin	0.0561	0.4052	0.1851
Echinococcus multilocularis	hypothetical protein	0.0561	0.4052	0.1851
Leishmania major	beta tubulin	0.1002	1	1
Loa Loa (eye worm)	hypothetical protein	0.0361	0.1351	0.0865
Leishmania major	alpha tubulin	0.0561	0.4052	0.1851
Echinococcus granulosus	Tubulin beta 2C chain	0.1002	1	1
Entamoeba histolytica	tubulin family protein	0.1002	1	1
Leishmania major	beta tubulin	0.1002	1	1
Giardia lamblia	Alpha-tubulin	0.0561	0.4052	0.1851
Echinococcus granulosus	Tubulin beta 2C chain	0.1002	1	1
Echinococcus granulosus	tubulin alpha chain	0.0561	0.4052	0.1851
Schistosoma mansoni	tubulin subunit beta	0.1002	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0561	0.4052	0.1851
Echinococcus granulosus	alpha tubulin	0.0561	0.4052	0.1851
Toxoplasma gondii	alpha-tubulin I, putative	0.0561	0.4052	0.1851
Schistosoma mansoni	alpha tubulin	0.0561	0.4052	0.1851
Toxoplasma gondii	alpha tubulin TUBA1	0.0561	0.4052	0.1851
Echinococcus multilocularis	Tubulin beta 2C chain	0.1002	1	1
Echinococcus granulosus	tubulin alpha chain	0.0561	0.4052	0.1851
Echinococcus multilocularis	tubulin alpha chain	0.0561	0.4052	0.1851
Echinococcus multilocularis	tubulin alpha 3 chain	0.0561	0.4052	0.1851
Leishmania major	alpha tubulin	0.0561	0.4052	0.1851
Trichomonas vaginalis	tubulin alpha chain, putative	0.0461	0.2701	0.2701
Echinococcus granulosus	Tubulin beta 2C chain	0.1002	1	1
Leishmania major	beta tubulin	0.1002	1	1
Leishmania major	alpha tubulin	0.0561	0.4052	0.1851
Echinococcus multilocularis	tubulin alpha 1C chain	0.0561	0.4052	0.1851
Giardia lamblia	Beta tubulin	0.1002	1	1
Echinococcus granulosus	tubulin alpha chain	0.0561	0.4052	0.1851
Leishmania major	beta tubulin	0.1002	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0561	0.4052	0.4052
Loa Loa (eye worm)	hypothetical protein	0.0561	0.4052	0.3718
Schistosoma mansoni	tubulin subunit alpha	0.0561	0.4052	0.1851
Leishmania major	beta tubulin	0.1002	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0561	0.4052	0.1851
Leishmania major	alpha tubulin	0.0561	0.4052	0.1851
Echinococcus granulosus	Tubulin beta 2C chain	0.1002	1	1
Leishmania major	beta tubulin	0.1002	1	1
Trypanosoma brucei	beta tubulin	0.1002	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0561	0.4052	0.4052
Trichomonas vaginalis	tubulin gamma chain, putative	0.1002	1	1
Echinococcus multilocularis	tubulin subunit TubB	0.0561	0.4052	0.1851
Echinococcus granulosus	Tubulin alpha 1 chain	0.0561	0.4052	0.1851
Echinococcus granulosus	tubulin alpha 3 chain	0.0561	0.4052	0.1851
Plasmodium vivax	tubulin alpha chain, putative	0.0561	0.4052	0.1851
Leishmania major	beta tubulin	0.1002	1	1
Echinococcus multilocularis	tubulin subunit beta	0.1002	1	1
Entamoeba histolytica	tubulin alpha chain, putative	0.0561	0.4052	0.1851
Echinococcus granulosus	tubulin alpha chain	0.0561	0.4052	0.1851
Schistosoma mansoni	tubulin subunit beta	0.1002	1	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0561	0.4052	0.4052
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0561	0.4052	0.1851
Trypanosoma brucei	tubulin gamma chain	0.0461	0.2701	0.2701
Plasmodium vivax	tubulin beta chain, putative	0.1002	1	1
Echinococcus granulosus	beta tubulin	0.1002	1	1
Leishmania major	alpha tubulin	0.0561	0.4052	0.1851
Leishmania major	beta tubulin	0.1002	1	1
Loa Loa (eye worm)	tubulin alpha 2	0.0361	0.1351	0.0865
Echinococcus granulosus	Tubulin beta 2C chain	0.1002	1	1
Leishmania major	beta tubulin	0.1002	1	1
Echinococcus granulosus	tubulin subunit beta	0.1002	1	1
Leishmania major	beta tubulin	0.1002	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.1002	1	1
Echinococcus granulosus	Tubulin alpha 1 chain	0.0561	0.4052	0.1851
Echinococcus granulosus	tubulin beta 4A class IVa	0.1002	1	1
Trypanosoma brucei	alpha tubulin	0.0561	0.4052	0.4052
Toxoplasma gondii	beta tubulin	0.1002	1	1
Leishmania major	alpha tubulin	0.0561	0.4052	0.1851
Loa Loa (eye worm)	tubulin alpha chain	0.0561	0.4052	0.3718
Trypanosoma brucei	beta tubulin	0.0461	0.2701	0.2701
Echinococcus multilocularis	Tubulin beta 2C chain	0.1002	1	1
Trypanosoma brucei	epsilon tubulin	0.0461	0.2701	0.2701
Echinococcus multilocularis	tubulin beta 1 chain	0.1002	1	1
Leishmania major	beta tubulin	0.1002	1	1
Schistosoma mansoni	alpha tubulin	0.0561	0.4052	0.1851
Echinococcus multilocularis	beta tubulin	0.1002	1	1
Loa Loa (eye worm)	tubulin alpha 2	0.0361	0.1351	0.0865
Giardia lamblia	Beta tubulin	0.1002	1	1
Trichomonas vaginalis	tubulin alpha chain, putative	0.1002	1	1
Entamoeba histolytica	tubulin family protein	0.1002	1	1
Schistosoma mansoni	tubulin subunit alpha	0.0561	0.4052	0.1851
Loa Loa (eye worm)	tubulin beta-4 chain	0.1002	1	1
Leishmania major	alpha tubulin	0.0561	0.4052	0.1851
Trichomonas vaginalis	tubulin beta chain, putative	0.0561	0.4052	0.4052
Entamoeba histolytica	tubulin alpha-1 chain	0.0561	0.4052	0.1851
Schistosoma mansoni	tubulin subunit beta	0.1002	1	1
Onchocerca volvulus		0.0261	0	0.5
Echinococcus multilocularis	Tubulin beta 2C chain	0.1002	1	1
Loa Loa (eye worm)	BEN-1 protein	0.1002	1	1
Leishmania major	alpha tubulin	0.0561	0.4052	0.1851
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0561	0.4052	0.1851
Trichomonas vaginalis	tubulin beta chain, putative	0.0561	0.4052	0.4052
Trichomonas vaginalis	tubulin gamma chain, putative	0.0461	0.2701	0.2701
Schistosoma mansoni	tubulin subunit beta	0.1002	1	1
Plasmodium falciparum	alpha tubulin 2	0.0561	0.4052	0.1851
Echinococcus granulosus	peroxisome assembly protein 26	0.0561	0.4052	0.1851
Echinococcus multilocularis	tubulin alpha chain	0.0561	0.4052	0.1851
Trypanosoma cruzi	beta tubulin, putative	0.1002	1	1
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.03	0.0532	0.0532
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0561	0.4052	0.4052
Brugia malayi	Tubulin alpha-2 chain	0.0561	0.4052	0.4052
Loa Loa (eye worm)	tubulin beta chain	0.1002	1	1
Brugia malayi	alpha-tubulin	0.0561	0.4052	0.4052
Trypanosoma brucei	beta tubulin	0.1002	1	1
Echinococcus multilocularis	peroxisome assembly protein 26	0.0561	0.4052	0.1851
Trypanosoma cruzi	alpha tubulin, putative	0.0561	0.4052	0.1851
Trypanosoma brucei	alpha tubulin	0.0561	0.4052	0.4052
Brugia malayi	tubulin alpha chain - mouse	0.0561	0.4052	0.4052
Loa Loa (eye worm)	tubulin gamma chain	0.0461	0.2701	0.2291
Echinococcus multilocularis	Tubulin beta 2C chain	0.1002	1	1
Loa Loa (eye worm)	alpha-tubulin	0.0561	0.4052	0.3718
Echinococcus multilocularis	tubulin alpha 3 chain	0.0561	0.4052	0.1851
Trichomonas vaginalis	tubulin beta chain, putative	0.1002	1	1
Schistosoma mansoni	tubulin subunit beta	0.1002	1	1
Brugia malayi	beta-tubulin, identical	0.1002	1	1
Brugia malayi	Tubulin alpha-2 chain	0.0561	0.4052	0.4052
Toxoplasma gondii	beta-1 tubulin, putative	0.1002	1	1
Brugia malayi	tubulin alpha-2 chain	0.0561	0.4052	0.4052
Trypanosoma brucei	beta tubulin	0.1002	1	1
Echinococcus granulosus	tubulin alpha chain	0.0561	0.4052	0.1851
Plasmodium vivax	tubulin alpha chain, putative	0.0561	0.4052	0.1851
Loa Loa (eye worm)	alpha-tubulin isotype 2	0.0361	0.1351	0.0865
Loa Loa (eye worm)	tubulin beta-2A chain	0.1002	1	1
Leishmania major	beta tubulin	0.1002	1	1
Leishmania major	alpha tubulin	0.0561	0.4052	0.1851
Schistosoma mansoni	tubulin subunit alpha	0.0561	0.4052	0.1851
Echinococcus multilocularis	beta tubulin	0.1002	1	1
Trypanosoma brucei	beta tubulin	0.1002	1	1
Echinococcus multilocularis	tubulin alpha 1C chain	0.0561	0.4052	0.1851
Echinococcus granulosus	Tubulin alpha 1 chain	0.0561	0.4052	0.1851
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0561	0.4052	0.4052
Brugia malayi	Tubulin gamma chain	0.0461	0.2701	0.2701
Echinococcus granulosus	beta tubulin	0.1002	1	1
Leishmania major	beta tubulin	0.1002	1	1
Trypanosoma brucei	alpha tubulin	0.0561	0.4052	0.4052
Echinococcus granulosus	tubulin beta 1 chain	0.1002	1	1
Plasmodium falciparum	alpha tubulin 1	0.0561	0.4052	0.1851
Echinococcus multilocularis	tubulin alpha chain	0.0561	0.4052	0.1851
Echinococcus granulosus	tubulin subunit TubB	0.0561	0.4052	0.1851
Echinococcus granulosus	tubulin alpha 1C chain	0.0561	0.4052	0.1851
Trichomonas vaginalis	tubulin beta chain, putative	0.0561	0.4052	0.4052
Leishmania major	beta tubulin	0.1002	1	1
Trypanosoma brucei	epsilon tubulin	0.0461	0.2701	0.2701
Loa Loa (eye worm)	tubulin beta-1 chain	0.1002	1	1
Giardia lamblia	Alpha-tubulin	0.0561	0.4052	0.1851
Trypanosoma brucei	alpha tubulin	0.0561	0.4052	0.4052
Brugia malayi	Tubulin alpha chain	0.0561	0.4052	0.4052
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0561	0.4052	0.1851
Leishmania major	alpha tubulin	0.0561	0.4052	0.1851
Trypanosoma brucei	epsilon tubulin	0.0461	0.2701	0.2701
Plasmodium falciparum	tubulin beta chain	0.1002	1	1
Leishmania major	beta tubulin	0.1002	1	1
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0561	0.4052	0.3718
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.1002	1	1
Leishmania major	alpha tubulin	0.0561	0.4052	0.1851
Trichomonas vaginalis	tubulin, putative	0.1002	1	1
Loa Loa (eye worm)	beta-tubulin	0.1002	1	1
Leishmania major	beta tubulin	0.1002	1	1
Toxoplasma gondii	beta-tubulin, putative	0.1002	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	3.1623 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)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	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: CHEMBL1595479

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 1447673