TDR Targets

Basic information

Technical information

TDR Targets ID: 1386661
Name: N-[[5-[2-[(3,5-dimethylphenyl)amino]-2-oxoeth yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methy l]furan-2-carboxamide
MW: 399.467 | Formula: C19H21N5O3S
H donors: 2 H acceptors: 4 LogP: 2.11 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1cc(C)cc(c1)C)CSc1nnc(n1C)CNC(=O)c1ccco1
InChi: 1S/C19H21N5O3S/c1-12-7-13(2)9-14(8-12)21-17(25)11-28-19-23-22-16(24(19)3)10-20-18(26)15-5-4-6-27-15/h4-9H,10-11H2,1-3H3,(H,20,26)(H,21,25)
InChiKey: WLRQREXRZZLTGH-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-[[5-[2-[(3,5-dimethylphenyl)amino]-2-oxo-ethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
N-[[5-[[2-[(3,5-dimethylphenyl)amino]-2-oxoethyl]thio]-4-methyl-1,2,4-triazol-3-yl]methyl]-2-furancarboxamide
N-[[5-[[2-[(3,5-dimethylphenyl)amino]-2-keto-ethyl]thio]-4-methyl-1,2,4-triazol-3-yl]methyl]-2-furamide
ZINC04814933
ASN 13389932
STK219561

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
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)	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
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	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 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
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	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
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0231	0.9335	0.9335
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.0538	0.0538
Echinococcus multilocularis	pyruvate kinase	0.0246	1	1
Mycobacterium leprae	Probable pyruvate kinase PykA	0.0246	1	0.5
Brugia malayi	hypothetical protein	0.0077	0.2704	0.2704
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0844	0.0844
Brugia malayi	Pyruvate kinase, alpha/beta domain containing protein	0.0074	0.2593	0.2593
Echinococcus granulosus	lamin	0.0027	0.0538	0.0484
Loa Loa (eye worm)	pyruvate kinase	0.0246	1	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0057	0.0057
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.1764	0.1717
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1764	0.1717
Mycobacterium tuberculosis	Probable pyruvate kinase PykA	0.0246	1	0.5
Trypanosoma brucei	pyruvate kinase 1, putative	0.0246	1	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1764	0.1717
Loa Loa (eye worm)	pyruvate kinase	0.0246	1	1
Echinococcus granulosus	pyruvate kinase	0.0246	1	1
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.0538	0.0538
Leishmania major	pyruvate kinase	0.0246	1	0.5
Chlamydia trachomatis	pyruvate kinase	0.0246	1	0.5
Leishmania major	pyruvate kinase	0.0246	1	0.5
Plasmodium vivax	pyruvate kinase, putative	0.0246	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.1764	0.1717
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0844	0.0844
Schistosoma mansoni	intermediate filament proteins	0.0027	0.0538	0.0484
Brugia malayi	intermediate filament protein	0.0027	0.0538	0.0538
Trichomonas vaginalis	pyruvate kinase, putative	0.0246	1	0.5
Trypanosoma brucei	pyruvate kinase 1	0.0246	1	0.5
Echinococcus granulosus	pyruvate kinase	0.0126	0.483	0.4801
Brugia malayi	pyruvate kinase	0.0052	0.1617	0.1617
Echinococcus multilocularis	lamin	0.0027	0.0538	0.0484
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.1764	0.1764
Onchocerca volvulus	Pyruvate kinase homolog	0.0246	1	1
Echinococcus multilocularis	pyruvate kinase	0.0246	1	1
Schistosoma mansoni	pyruvate kinase	0.0246	1	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0517	0.0517
Echinococcus multilocularis	pyruvate kinase	0.0126	0.483	0.4801
Plasmodium falciparum	pyruvate kinase	0.0246	1	1
Schistosoma mansoni	hypothetical protein	0.0077	0.2704	0.2662
Brugia malayi	pyruvate kinase, muscle isozyme	0.0052	0.1617	0.1617
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.1764	0.1717
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.1522	0.1522
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.0538	0.0538
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0538	0.0538
Brugia malayi	Pyruvate kinase, M2 isozyme	0.0246	1	1
Schistosoma mansoni	lamin	0.0027	0.0538	0.0484
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0246	1	0.5
Mycobacterium ulcerans	pyruvate kinase	0.0246	1	0.5
Loa Loa (eye worm)	pyruvate kinase-PB	0.0172	0.6786	0.6786
Giardia lamblia	Pyruvate kinase	0.0246	1	1
Echinococcus granulosus	pyruvate kinase	0.0126	0.483	0.4801
Loa Loa (eye worm)	hypothetical protein	0.0246	1	1
Echinococcus multilocularis	pyruvate kinase	0.0194	0.7762	0.7749
Loa Loa (eye worm)	hypothetical protein	0.005	0.1522	0.1522
Loa Loa (eye worm)	pyruvate kinase	0.0052	0.1617	0.1617
Echinococcus granulosus	intermediate filament protein	0.0027	0.0538	0.0484
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.1764	0.1764
Echinococcus granulosus	pyruvate kinase	0.0246	1	1
Toxoplasma gondii	pyruvate kinase PyK1	0.0246	1	1
Schistosoma mansoni	pyruvate kinase	0.0246	1	1
Trichomonas vaginalis	pyruvate kinase, putative	0.0246	1	0.5
Schistosoma mansoni	transcription factor LCR-F1	0.0077	0.2704	0.2662
Loa Loa (eye worm)	hypothetical protein	0.0172	0.6786	0.6786
Schistosoma mansoni	pyruvate kinase	0.0126	0.483	0.4801
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0246	1	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.1522	0.1522
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0057	0.0057
Schistosoma mansoni	lamin	0.0027	0.0538	0.0484
Schistosoma mansoni	hypothetical protein	0.0034	0.0844	0.0791
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0077	0.2704	0.2662
Echinococcus multilocularis	musashi	0.0027	0.0538	0.0484
Loa Loa (eye worm)	pyruvate kinase	0.0246	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1764	0.1717
Echinococcus multilocularis	pyruvate kinase	0.0126	0.483	0.4801
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.1764	0.1717
Onchocerca volvulus	Pyruvate kinase homolog	0.0246	1	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0057	0.0057
Entamoeba histolytica	pyruvate kinase, putative	0.0172	0.6786	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0077	0.2704	0.2662
Echinococcus granulosus	pyruvate kinase	0.0126	0.483	0.4801
Echinococcus multilocularis	lamin dm0	0.0027	0.0538	0.0484
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.1522	0.1522
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0057	0.0057
Echinococcus granulosus	lamin dm0	0.0027	0.0538	0.0484
Onchocerca volvulus	Pyruvate kinase homolog	0.0246	1	1
Brugia malayi	follicle stimulating hormone receptor	0.0231	0.9335	0.9335
Echinococcus multilocularis	pyruvate kinase	0.0126	0.483	0.4801

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	6.3096 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)	18.526 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	70.7946 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273]	ChEMBL.	No reference
Potency (functional)	84.9214 uM	PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (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: CHEMBL1534677

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1386661