TDR Targets

Basic information

Technical information

TDR Targets ID: 1413493
Name: 2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4 -triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)et hanone
MW: 407.446 | Formula: C20H17N5O3S
H donors: 0 H acceptors: 5 LogP: 1.91 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)C(=O)CSc1nnc(n1Cc1ccco1)c1cnccn1
InChi: 1S/C20H17N5O3S/c1-27-15-6-4-14(5-7-15)18(26)13-29-20-24-23-19(17-11-21-8-9-22-17)25(20)12-16-3-2-10-28-16/h2-11H,12-13H2,1H3
InChiKey: CLXLJCMGZNLUGO-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-[[4-(2-furylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
2-[[4-(2-furylmethyl)-5-(2-pyrazinyl)-1,2,4-triazol-3-yl]thio]-1-(4-methoxyphenyl)ethanone
2-[[4-(2-furylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]thio]-1-(4-methoxyphenyl)ethanone
STOCK4S-19325
MLS000041968
SMR000043673
ZINC02370633

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Influenza A virus	Nonstructural protein 1	Starlite/ChEMBL	No references
Homo sapiens	thyroid stimulating hormone receptor	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)	follicle stimulating hormone receptor	Get druggable targets OG5_130089	All targets in OG5_130089
Brugia malayi	follicle stimulating hormone receptor	Get druggable targets OG5_130089	All targets in OG5_130089

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium tuberculosis	Hypothetical protein	Nonstructural protein 1	230 aa	202 aa	23.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Entamoeba histolytica	UDP-glucose 4-epimerase, putative	0.0058	0.0043	0.0189
Trichomonas vaginalis	histone deacetylase, putative	0.1062	0.2259	1
Plasmodium vivax	histone deacetylase, putative	0.0438	0.0882	0.3904
Loa Loa (eye worm)	histone deacetylase 7A	0.0965	0.2045	0.905
Plasmodium vivax	histone deacetylase 2, putative	0.0965	0.2045	0.905
Giardia lamblia	Glucosamine-6-phosphate isomerase, putative	0.0051	0.0028	0.0126
Schistosoma mansoni	UDP-glucose 4-epimerase	0.0058	0.0043	0.0189
Leishmania major	histone deacetylase, putative	0.0965	0.2045	0.905
Echinococcus multilocularis	histone deacetylase 6	0.0965	0.2045	0.905
Echinococcus granulosus	histone deacetylase	0.0965	0.2045	0.905
Brugia malayi	Histone deacetylase family protein	0.0965	0.2045	0.905
Loa Loa (eye worm)	histone deacetylase 1	0.1062	0.2259	1
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0095	0.0124	0.0549
Trichomonas vaginalis	histone deacetylase, putative	0.1062	0.2259	1
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.1062	0.2259	1
Echinococcus granulosus	histone deacetylase 1	0.1062	0.2259	1
Toxoplasma gondii	UDP-glucose 4-epimerase	0.0058	0.0043	0.0189
Brugia malayi	histone deacetylase 1 (HD1)	0.1062	0.2259	1
Brugia malayi	follicle stimulating hormone receptor	0.028	0.0532	0.2356
Mycobacterium tuberculosis	Mycothiol conjugate amidase Mca (mycothiol S-conjugate amidase)	0.4518	0.9887	1
Trypanosoma cruzi	UDP-galactose 4-epimerase	0.0058	0.0043	0.0189
Trypanosoma cruzi	histone deacetylase, putative	0.0965	0.2045	0.905
Brugia malayi	Histone deacetylase family protein	0.0965	0.2045	0.905
Plasmodium vivax	histone deacetylase, putative	0.0965	0.2045	0.905
Loa Loa (eye worm)	hypothetical protein	0.0438	0.0882	0.3904
Echinococcus multilocularis	N acetylglucosaminyl phosphatidylinositol	0.0051	0.0028	0.0126
Trichomonas vaginalis	histone deacetylase, putative	0.1062	0.2259	1
Mycobacterium ulcerans	mycothiol conjugate amidase Mca	0.4569	1	1
Loa Loa (eye worm)	UDP galactose 4'-epimerase	0.0058	0.0043	0.0189
Echinococcus granulosus	N acetylglucosaminyl phosphatidylinositol	0.0051	0.0028	0.0126
Plasmodium vivax	histone deacetylase 1, putative	0.1062	0.2259	1
Echinococcus multilocularis	histone deacetylase 6	0.0965	0.2045	0.905
Schistosoma mansoni	histone deacetylase hda2	0.1003	0.213	0.9426
Echinococcus multilocularis	histone deacetylase 7	0.0965	0.2045	0.905
Trichomonas vaginalis	glucosamine-6-phosphate isomerase, putative	0.0051	0.0028	0.0126
Toxoplasma gondii	histone deacetylase HDAC5	0.0438	0.0882	0.3904
Brugia malayi	Disco-interacting protein 2 homolog	0.0043	0.001	0.0045
Trypanosoma brucei	N-acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase	0.0051	0.0028	0.0126
Brugia malayi	histone deacetylase 11	0.0438	0.0882	0.3904
Plasmodium falciparum	N-acetylglucosaminylphosphatidylinositol deacetylase, putative	0.0051	0.0028	0.0126
Leishmania major	histone deacetylase, putative	0.1062	0.2259	1
Schistosoma mansoni	histone deacetylase	0.1062	0.2259	1
Trypanosoma brucei	UDP-galactose 4-epimerase	0.0056	0.0038	0.0169
Plasmodium falciparum	histone deacetylase 1	0.1062	0.2259	1
Trypanosoma cruzi	N-Acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase, putative	0.0051	0.0028	0.0126
Leishmania major	histone deacetylase, putative	0.0965	0.2045	0.905
Trypanosoma cruzi	histone deacetylase, putative	0.0438	0.0882	0.3904
Trypanosoma brucei	histone deacetylase 1	0.1062	0.2259	1
Trypanosoma brucei	histone deacetylase 2	0.0438	0.0882	0.3904
Loa Loa (eye worm)	histone deacetylase 11	0.0438	0.0882	0.3904
Trypanosoma brucei	histone deacetylase 3	0.0965	0.2045	0.905
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.1062	0.2259	1
Schistosoma mansoni	histone deacetylase	0.1062	0.2259	1
Echinococcus multilocularis	histone deacetylase 8	0.0438	0.0882	0.3904
Trichomonas vaginalis	histone deacetylase, putative	0.1062	0.2259	1
Trypanosoma cruzi	histone deacetylase, putative	0.0965	0.2045	0.905
Trichomonas vaginalis	histone deacetylase, putative	0.1062	0.2259	1
Loa Loa (eye worm)	histone deacetylase 3	0.1062	0.2259	1
Echinococcus granulosus	UDP glucose 4 epimerase	0.0058	0.0043	0.0189
Echinococcus granulosus	disco interacting protein 2	0.0043	0.001	0.0045
Trypanosoma cruzi	histone deacetylase, putative	0.0438	0.0882	0.3904
Leishmania major	histone deacetylase, putative	0.1062	0.2259	1
Schistosoma mansoni	N-acetylglucosaminyl-phosphatidylinositol de-n-acetylase	0.0051	0.0028	0.0126
Plasmodium falciparum	histone deacetylase 2	0.0965	0.2045	0.905
Plasmodium vivax	N-acetylglucosaminylphosphatidylinositol deacetylase, putative	0.0051	0.0028	0.0126
Entamoeba histolytica	glucosamine-6-phosphate isomerase, putative	0.0051	0.0028	0.0126
Trypanosoma cruzi	UDP-galactose 4-epimerase, putative	0.0058	0.0043	0.0189
Echinococcus multilocularis	disco interacting protein 2	0.0043	0.001	0.0045
Trichomonas vaginalis	NAD dependent epimerase/dehydratase, putative	0.0058	0.0043	0.0189
Echinococcus granulosus	histone deacetylase 6	0.1003	0.213	0.9426
Plasmodium falciparum	histone deacetylase, putative	0.0965	0.2045	0.905
Onchocerca volvulus	Histone deacetylase 10 homolog	0.0438	0.0882	1
Leishmania major	N-acetyl-D-acetylglucosaminylphosphatidylinositol deacetylase	0.0051	0.0028	0.0126
Echinococcus granulosus	histone deacetylase 8	0.0438	0.0882	0.3904
Echinococcus granulosus	histone deacetylase 6	0.0965	0.2045	0.905
Trypanosoma cruzi	histone deacetylase 1, putative	0.1062	0.2259	1
Schistosoma mansoni	histone deacetylase 4 5	0.0965	0.2045	0.905
Onchocerca volvulus		0.0043	0.001	0.0115
Echinococcus multilocularis	histone deacetylase 6	0.1003	0.213	0.9426
Loa Loa (eye worm)	hypothetical protein	0.0043	0.001	0.0045
Trypanosoma cruzi	histone deacetylase, putative	0.0965	0.2045	0.905
Trichomonas vaginalis	NAD dependent epimerase/dehydratase, putative	0.0058	0.0043	0.0189
Toxoplasma gondii	N-acetylglucosaminylphosphatidylinositol deacetylase	0.0051	0.0028	0.0126
Schistosoma mansoni	disco-interacting protein 2 (dip2)	0.0043	0.001	0.0045
Toxoplasma gondii	histone deacetylase HDAC1	0.0965	0.2045	0.905
Loa Loa (eye worm)	hypothetical protein	0.0565	0.1162	0.5145
Loa Loa (eye worm)	phosphatidylinositol glycan anchor biosynthesis protein	0.0051	0.0028	0.0126
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.028	0.0532	0.2356
Toxoplasma gondii	histone deacetylase HDAC3	0.1062	0.2259	1
Schistosoma mansoni	histone deacetylase hda2	0.0438	0.0882	0.3904
Loa Loa (eye worm)	hypothetical protein	0.1062	0.2259	1
Trypanosoma brucei	histone deacetylase 4	0.0965	0.2045	0.905
Trichomonas vaginalis	UDP-glucose 4-epimerase, putative	0.0058	0.0043	0.0189
Brugia malayi	histone deacetylase 3 (HD3)	0.1062	0.2259	1
Trypanosoma brucei	histone deacetylase, putative	0.0965	0.2045	0.905
Toxoplasma gondii	histone deacetylase HDAC2	0.1062	0.2259	1
Trichomonas vaginalis	histone deacetylase, putative	0.1062	0.2259	1
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.1062	0.2259	1
Brugia malayi	UDP galactose 4'-epimerase	0.0058	0.0043	0.0189
Schistosoma mansoni	histone deacetylase 4 5	0.0965	0.2045	0.905
Giardia lamblia	UDP-glucose 4-epimerase	0.0056	0.0038	0.0169
Loa Loa (eye worm)	hypothetical protein	0.0527	0.1077	0.4769
Echinococcus granulosus	histone deacetylase 6	0.0965	0.2045	0.905
Trypanosoma cruzi	histone deacetylase 1, putative	0.1062	0.2259	1
Toxoplasma gondii	hypothetical protein	0.0095	0.0124	0.0549
Echinococcus granulosus	histone deacetylase 7	0.0965	0.2045	0.905
Entamoeba histolytica	N-acetylglucosaminyl-phosphatidylinositol de-N-acetylase, putative	0.0051	0.0028	0.0126
Leishmania major	udp-glc 4-epimerase, putative	0.0056	0.0038	0.0169
Trypanosoma cruzi	N-Acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase, putative	0.0051	0.0028	0.0126
Echinococcus granulosus	histone deacetylase 3	0.1062	0.2259	1
Loa Loa (eye worm)	histone deacetylase	0.0965	0.2045	0.905
Echinococcus multilocularis	histone deacetylase 1	0.1062	0.2259	1
Echinococcus multilocularis	UDP glucose 4 epimerase	0.0058	0.0043	0.0189
Echinococcus multilocularis	histone deacetylase 3	0.1062	0.2259	1
Schistosoma mansoni	histone deacetylase 1 2 3	0.0438	0.0882	0.3904
Echinococcus multilocularis	histone deacetylase	0.0965	0.2045	0.905
Toxoplasma gondii	histone deacetylase HDAC4	0.0438	0.0882	0.3904
Entamoeba histolytica	histone deacetylase, putative	0.1062	0.2259	1
Brugia malayi	Histone deacetylase 1	0.1062	0.2259	1
Brugia malayi	Uncharacterized LmbE-like protein, COG2120 containing protein	0.0051	0.0028	0.0126
Giardia lamblia	Histone deacetylase	0.1062	0.2259	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.5012 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	7.3048 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	= 10 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 12.5893 um	PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 12.5893 um	PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 28.1838 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 (binding)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	ChEMBL.	No reference
Potency (functional)	31.6228 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	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)	50.1187 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
Potency (functional)	89.1251 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 Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	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: CHEMBL1550298

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 1413493