TDR Targets

Basic information

Technical information

TDR Targets ID: 1364866
Name: 3-[5-ethylsulfanyl-4-(furan-2-ylmethyl)-1,2,4 -triazol-3-yl]pyridine
MW: 286.352 | Formula: C14H14N4OS
H donors: 0 H acceptors: 3 LogP: 1.93 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CCSc1nnc(n1Cc1ccco1)c1cccnc1
InChi: 1S/C14H14N4OS/c1-2-20-14-17-16-13(11-5-3-7-15-9-11)18(14)10-12-6-4-8-19-12/h3-9H,2,10H2,1H3
InChiKey: YGEAWICKPCQLTP-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

3-[5-ethylsulfanyl-4-(2-furylmethyl)-1,2,4-triazol-3-yl]pyridine
3-[5-(ethylthio)-4-(2-furylmethyl)-1,2,4-triazol-3-yl]pyridine
SMR000152798
ZINC06168104
T5213341
MLS000565640

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references
Homo sapiens	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references
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
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
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
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
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 japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
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
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	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
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %
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
Loa Loa (eye worm)	MH1 domain-containing protein	0.001	0.0204	0.0204
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.1233	0.1233
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0012	0.0354	0.053
Schistosoma mansoni	Smad4	0.001	0.0204	0.0306
Brugia malayi	amidase	0.0098	0.6668	0.6668
Trichomonas vaginalis	antibiotic synthetase, putative	0.0007	0	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.1233	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.072	0.5844
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0792	0.0792
Trypanosoma cruzi	amidase, putative	0.0012	0.0354	1
Schistosoma mansoni	glutamyl-tRNA(Gln) amidotransferase subunit A	0.0012	0.0354	0.053
Loa Loa (eye worm)	amidase	0.0012	0.0354	0.0354
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.1233	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.2656	0.3982
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.072	0.5844
Brugia malayi	Amidase family protein	0.0012	0.0354	0.0354
Mycobacterium ulcerans	amidase	0.0012	0.0354	0.2869
Mycobacterium tuberculosis	Probable amidase AmiC (aminohydrolase)	0.0012	0.0354	0.2869
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0024	0.1233	1
Plasmodium falciparum	glutamyl-tRNA(Gln) amidotransferase subunit A	0.0012	0.0354	0.4467
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.072	0.5844
Schistosoma mansoni	fatty-acid amide hydrolase	0.0012	0.0354	0.053
Loa Loa (eye worm)	hypothetical protein	0.0098	0.6668	0.6668
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.1233	1
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0098	0.6668	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.1233	1
Mycobacterium leprae	PROBABLE AMIDASE AMIC (AMINOHYDROLASE)	0.0012	0.0354	0.2869
Brugia malayi	MH2 domain containing protein	0.001	0.0204	0.0204
Plasmodium vivax	glutamyl-tRNA(Gln) amidotransferase subunit A, putative	0.0012	0.0354	0.4467
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0024	0.1233	1
Echinococcus granulosus	TGF beta signal transducer SmadC	0.001	0.0204	0.0306
Schistosoma mansoni	smad	0.001	0.0204	0.0306
Loa Loa (eye worm)	hypothetical protein	0.0024	0.1233	0.1233
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0024	0.1233	1
Toxoplasma gondii	AMP-binding enzyme domain-containing protein	0.0007	0	0.5
Echinococcus granulosus	smad	0.001	0.0204	0.0306
Mycobacterium tuberculosis	Possible amidase (aminohydrolase)	0.0012	0.0354	0.2869
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.3515	0.5272
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.1233	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0024	0.1233	1
Plasmodium falciparum	acyl-CoA synthetase	0.0018	0.0792	1
Trichomonas vaginalis	antibiotic synthetase, putative	0.0007	0	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	1	1
Brugia malayi	MH1 domain containing protein	0.001	0.0204	0.0204
Echinococcus multilocularis	smad	0.001	0.0204	0.0306
Mycobacterium ulcerans	aspartyl/glutamyl-tRNA amidotransferase subunit A	0.0012	0.0354	0.2869
Mycobacterium tuberculosis	Probable amidase AmiD (acylamidase) (acylase)	0.0012	0.0354	0.2869
Brugia malayi	MH2 domain containing protein	0.001	0.0204	0.0204
Entamoeba histolytica	hypothetical protein	0.0043	0.2656	1
Brugia malayi	MH1 domain containing protein	0.001	0.0204	0.0204
Loa Loa (eye worm)	Smad1	0.001	0.0204	0.0204
Schistosoma mansoni	smad1 5 8 and	0.001	0.0204	0.0306
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0024	0.1233	0.4643
Echinococcus multilocularis	mothers against decapentaplegic 5	0.001	0.0204	0.0306
Loa Loa (eye worm)	hypothetical protein	0.0024	0.1233	0.1233
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0792	0.0792
Brugia malayi	Amidase family protein	0.0012	0.0354	0.0354
Echinococcus multilocularis	Smad4	0.001	0.0204	0.0306
Leishmania major	hypothetical protein, conserved	0.0012	0.0354	0.2869
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.3515	0.5272
Brugia malayi	putative amidase	0.0012	0.0354	0.0354
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.1233	0.1233
Brugia malayi	Smad1	0.001	0.0204	0.0204
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.072	0.5844
Mycobacterium leprae	PROBABLE GLUTAMYL-TRNA(GLN) AMIDOTRANSFERASE (SUBUNIT A) GATA (Glu-ADT SUBUNIT A)	0.0012	0.0354	0.2869
Echinococcus granulosus	glutamyl tRNAGln amidotransferase subunit A	0.0012	0.0354	0.053
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0024	0.1233	0.4643
Trypanosoma brucei	fatty-acid amide hydrolase, putative	0.0012	0.0354	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.3515	0.5272
Entamoeba histolytica	hypothetical protein	0.0043	0.2656	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.001	0.0204	0.0204
Mycobacterium ulcerans	peptide amidase, GatA	0.0012	0.0354	0.2869
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0098	0.6668	1
Entamoeba histolytica	hypothetical protein	0.0043	0.2656	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.3515	0.5272
Brugia malayi	hypothetical protein	0.0043	0.2656	0.2656
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.2656	0.3982
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0018	0.0792	0.6421
Echinococcus multilocularis	glutamyl tRNA(Gln) amidotransferase subunit A	0.0012	0.0354	0.053
Schistosoma mansoni	fatty-acid amide hydrolase	0.0098	0.6668	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.1233	1
Treponema pallidum	aspartyl/glutamyl-tRNA amidotransferase subunit A	0.0012	0.0354	0.5
Loa Loa (eye worm)	amidase	0.0012	0.0354	0.0354
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0024	0.1233	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0018	0.0792	0.6421
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.3515	0.5272
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0792	0.0792
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.3515	0.5272
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.3515	0.3515
Entamoeba histolytica	hypothetical protein	0.0043	0.2656	1
Mycobacterium ulcerans	amidase	0.0012	0.0354	0.2869
Echinococcus granulosus	mothers against decapentaplegic 5	0.001	0.0204	0.0306
Loa Loa (eye worm)	hypothetical protein	0.0024	0.1233	0.1233
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.001	0.0204	0.0306
Mycobacterium tuberculosis	Probable amidase AmiA2 (aminohydrolase)	0.0012	0.0354	0.2869
Trypanosoma cruzi	amidase, putative	0.0012	0.0354	1
Mycobacterium tuberculosis	Probable amidase AmiB2 (aminohydrolase)	0.0012	0.0354	0.2869
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0098	0.6668	1
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0098	0.6668	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0024	0.1233	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0792	0.0792
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0012	0.0354	0.053
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.001	0.0204	0.0306
Mycobacterium ulcerans	amidase	0.0012	0.0354	0.2869
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0018	0.0792	1
Schistosoma mansoni	hypothetical protein	0.0043	0.2656	0.3982
Mycobacterium ulcerans	amidase	0.0012	0.0354	0.2869
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.2656	0.3982
Schistosoma mansoni	amidase	0.0098	0.6668	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.3515	0.5272
Onchocerca volvulus		0.0024	0.1233	1
Mycobacterium ulcerans	hypothetical protein	0.0024	0.1233	1
Entamoeba histolytica	acyl-coA synthetase, putative	0.0024	0.1233	0.4643
Toxoplasma gondii	propionate-CoA ligase	0.0007	0	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.3515	0.3515
Schistosoma mansoni	smad1 5 8 and	0.001	0.0204	0.0306
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0024	0.1233	1
Schistosoma mansoni	smad1 5 8 and	0.001	0.0204	0.0306
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0024	0.1233	1
Echinococcus granulosus	Smad4	0.001	0.0204	0.0306
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.1233	0.1233
Toxoplasma gondii	Acetyl-coenzyme A synthetase 2, putative	0.0007	0	0.5
Plasmodium vivax	acyl-CoA synthetase, putative	0.0018	0.0792	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0792	0.0792
Mycobacterium ulcerans	amidase	0.0012	0.0354	0.2869
Wolbachia endosymbiont of Brugia malayi	aspartyl/glutamyl-tRNA amidotransferase subunit A	0.0012	0.0354	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1.1689 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)	2.8184 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	6.5131 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	7.9433 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)	= 35.4813 um	PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	63.0957 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771]	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: CHEMBL1495979

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1364866