TDR Targets

Basic information

Technical information

TDR Targets ID: 1324938
Name: 1-[3-(3-methylsulfanyl-5-pyrazin-2-yl-1,2,4-t riazol-4-yl)propyl]pyrrolidin-2-one
MW: 318.397 | Formula: C14H18N6OS
H donors: 0 H acceptors: 5 LogP: -0.32 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CSc1nnc(n1CCCN1CCCC1=O)c1nccnc1
InChi: 1S/C14H18N6OS/c1-22-14-18-17-13(11-10-15-5-6-16-11)20(14)9-3-8-19-7-2-4-12(19)21/h5-6,10H,2-4,7-9H2,1H3
InChiKey: CYIXIVBBEOQSNU-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

1-[3-[3-(methylthio)-5-(2-pyrazinyl)-1,2,4-triazol-4-yl]propyl]-2-pyrrolidinone
1-[3-[3-(methylthio)-5-pyrazin-2-yl-1,2,4-triazol-4-yl]propyl]-2-pyrrolidone
1-[3-(3-Methylsulfanyl-5-pyrazin-2-yl-[1,2,4]triazol-4-yl)-propyl]-pyrrolidin-2-one
MLS000074737
SMR000007965

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
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
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	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
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	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 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 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

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
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0243	0.2752	0.6026
Schistosoma mansoni	tar DNA-binding protein	0.0391	0.4558	0.7372
Brugia malayi	DIX domain containing protein	0.0018	0.0015	0.0015
Brugia malayi	MH2 domain containing protein	0.0057	0.0496	0.0496
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0063	0.0569	0.122
Brugia malayi	MH2 domain containing protein	0.0026	0.0112	0.0112
Brugia malayi	Smad1	0.0057	0.0496	0.0496
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0063	0.0569	1
Echinococcus granulosus	GPCR family 2	0.0243	0.2752	0.6026
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0243	0.2752	0.6026
Brugia malayi	hypothetical protein	0.0018	0.0015	0.0015
Loa Loa (eye worm)	MH2 domain-containing protein	0.0838	1	1
Loa Loa (eye worm)	MH1 domain-containing protein	0.0057	0.0496	0.0482
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0767	0.9129	0.9129
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0063	0.0569	1
Brugia malayi	mothers against decapentaplegic homolog 3	0.0026	0.0112	0.0112
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0063	0.0569	0.122
Schistosoma mansoni	hypothetical protein	0.0243	0.2752	0.4442
Schistosoma mansoni	smad	0.0057	0.0496	0.0781
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0473	0.1008
Schistosoma mansoni	Smad4	0.0026	0.0112	0.0157
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0391	0.4558	0.455
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0057	0.0496	0.0781
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0063	0.0569	1
Schistosoma mansoni	smad1 5 8 and	0.0057	0.0496	0.0781
Brugia malayi	TAR-binding protein	0.0391	0.4558	0.4558
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0057	0.0496	0.1059
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0057	0.0496	0.1059
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0473	0.0459
Toxoplasma gondii	isocitrate dehydrogenase	0.0063	0.0569	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0026	0.0112	0.0097
Brugia malayi	hypothetical protein	0.0018	0.0015	0.0015
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0357	0.4145	1
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0063	0.0569	0.5
Brugia malayi	MH1 domain containing protein	0.0032	0.0185	0.0185
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0473	0.0743
Loa Loa (eye worm)	RNA binding protein	0.0391	0.4558	0.455
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0112	0.0097
Brugia malayi	hypothetical protein	0.0025	0.0109	0.0109
Brugia malayi	MH1 domain containing protein	0.0057	0.0496	0.0496
Echinococcus granulosus	tar DNA binding protein	0.0391	0.4558	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0473	0.0743
Loa Loa (eye worm)	MH1 domain-containing protein	0.0026	0.0112	0.0097
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0243	0.2752	0.2742
Brugia malayi	latrophilin 2 splice variant baaae	0.0524	0.6177	0.6177
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0063	0.0569	0.0899
Echinococcus multilocularis	Smad4	0.0057	0.0496	0.1059
Schistosoma mansoni	smad1 5 8 and	0.0057	0.0496	0.0781
Brugia malayi	MH1 domain containing protein	0.0032	0.0185	0.0185
Loa Loa (eye worm)	nuclear factor I	0.0032	0.0185	0.0171
Schistosoma mansoni	tar DNA-binding protein	0.0391	0.4558	0.7372
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0063	0.0569	0.122
Brugia malayi	N-terminal motif family protein	0.0357	0.4145	0.4145
Loa Loa (eye worm)	hypothetical protein	0.0767	0.9129	0.9127
Loa Loa (eye worm)	hypothetical protein	0.0357	0.4145	0.4136
Brugia malayi	RNA binding protein	0.0391	0.4558	0.4558
Schistosoma mansoni	tar DNA-binding protein	0.0391	0.4558	0.7372
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0063	0.0569	1
Echinococcus granulosus	smad	0.0057	0.0496	0.1059
Brugia malayi	isocitrate dehydrogenase	0.0063	0.0569	0.0569
Echinococcus multilocularis	tar DNA binding protein	0.0391	0.4558	1
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0063	0.0569	1
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0063	0.0569	0.0555
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0473	0.1008
Schistosoma mansoni	hypothetical protein	0.0524	0.6177	1
Onchocerca volvulus	Mothers against decapentaplegic homolog	0.0026	0.0112	0.0234
Schistosoma mansoni	smad1 5 8 and	0.0057	0.0496	0.0781
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0063	0.0569	1
Brugia malayi	Domain found in Dishevelled, Egl-10, and Pleckstrin family protein	0.0018	0.0015	0.0015
Brugia malayi	MH2 domain containing protein	0.0057	0.0496	0.0496
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0063	0.0569	0.122
Echinococcus granulosus	mothers against decapentaplegic 5	0.0057	0.0496	0.1059
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0185	0.0171
Schistosoma mansoni	hypothetical protein	0.0243	0.2752	0.4442
Loa Loa (eye worm)	hypothetical protein	0.0524	0.6177	0.6172
Loa Loa (eye worm)	Smad1	0.0057	0.0496	0.0482
Echinococcus multilocularis	mothers against decapentaplegic 2	0.0026	0.0112	0.0213
Schistosoma mansoni	Smad4	0.0057	0.0496	0.0781
Loa Loa (eye worm)	MH2 domain-containing protein	0.0057	0.0496	0.0482
Echinococcus granulosus	mothers against decapentaplegic 2	0.0026	0.0112	0.0213
Schistosoma mansoni	hypothetical protein	0.0243	0.2752	0.4442
Brugia malayi	MH1 domain containing protein	0.0057	0.0496	0.0496
Loa Loa (eye worm)	TAR-binding protein	0.0391	0.4558	0.455
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0473	0.0473
Brugia malayi	Isocitrate dehydrogenase	0.0063	0.0569	0.0569
Schistosoma mansoni	hypothetical protein	0.0243	0.2752	0.4442
Schistosoma mansoni	smad	0.0026	0.0112	0.0157
Schistosoma mansoni	tar DNA-binding protein	0.0391	0.4558	0.7372
Schistosoma mansoni	tar DNA-binding protein	0.0391	0.4558	0.7372
Echinococcus multilocularis	isocitrate dehydrogenase	0.0063	0.0569	0.122
Toxoplasma gondii	isocitrate dehydrogenase	0.0063	0.0569	1
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0063	0.0569	1
Schistosoma mansoni	Smad4	0.0026	0.0112	0.0157
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0057	0.0496	0.1059
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0243	0.2752	0.6026
Echinococcus granulosus	mothers against decapentaplegic 6	0.0026	0.0112	0.0213
Brugia malayi	Domain found in Dishevelled, Egl-10, and Pleckstrin family protein	0.0018	0.0015	0.0015
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0243	0.2752	0.2752
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0767	0.9129	0.9129
Echinococcus multilocularis	smad	0.0057	0.0496	0.1059
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0243	0.2752	0.6026
Brugia malayi	RNA recognition motif domain containing protein	0.0391	0.4558	0.4558
Loa Loa (eye worm)	transcription factor SMAD2	0.0838	1	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0767	0.9129	0.9127
Loa Loa (eye worm)	hypothetical protein	0.0243	0.2752	0.2742
Echinococcus granulosus	Smad4	0.0057	0.0496	0.1059
Brugia malayi	Latrophilin receptor protein 2	0.0243	0.2752	0.2752
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0473	0.1008
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0473	0.1008
Brugia malayi	regulator of G-protein signaling egl-10	0.0018	0.0015	0.0015
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0109	0.0094
Echinococcus multilocularis	mothers against decapentaplegic 6	0.0026	0.0112	0.0213
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0473	0.0743
Toxoplasma gondii	LsmAD domain-containing protein	0.0025	0.0109	0.17
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0063	0.0569	0.122
Echinococcus multilocularis	GPCR, family 2	0.0243	0.2752	0.6026

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	7.3753 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)	11.2202 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

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: CHEMBL1469325

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 1324938