TDR Targets

Basic information

Technical information

TDR Targets ID: 1421404
Name: 2-[[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl ]sulfanyl]acetic acid
MW: 265.288 | Formula: C11H11N3O3S
H donors: 2 H acceptors: 4 LogP: 2.06 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1cccc(c1)c1[nH]nc(n1)SCC(=O)O
InChi: 1S/C11H11N3O3S/c1-17-8-4-2-3-7(5-8)10-12-11(14-13-10)18-6-9(15)16/h2-5H,6H2,1H3,(H,15,16)(H,12,13,14)
InChiKey: JTFJQPSSEFHINL-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-[[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]thio]acetic acid
2-[[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanoic acid
MLS-0292118.0001

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	G protein-coupled receptor kinase 6	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	G protein coupled receptor kinase 6	Get druggable targets OG5_130334	All targets in OG5_130334
Loa Loa (eye worm)	AGC/GRK/GRK protein kinase	Get druggable targets OG5_130334	All targets in OG5_130334
Echinococcus granulosus	[G-protein-coupledreceptor] kinase	Get druggable targets OG5_130334	All targets in OG5_130334
Brugia malayi	Probable G protein-coupled receptor kinase F19C6.1, putative	Get druggable targets OG5_130334	All targets in OG5_130334
Loa Loa (eye worm)	AGC/GRK/GRK protein kinase	Get druggable targets OG5_130334	All targets in OG5_130334
Schistosoma japonicum	G protein-coupled receptor kinase 1, putative	Get druggable targets OG5_130334	All targets in OG5_130334
Schistosoma japonicum	ko:K08291 G protein-coupled receptor kinase [EC2.7.11.16], putative	Get druggable targets OG5_130334	All targets in OG5_130334
Brugia malayi	Probable G protein-coupled receptor kinase F19C6.1, putative	Get druggable targets OG5_130334	All targets in OG5_130334
Loa Loa (eye worm)	G protein-coupled receptor kinase 1	Get druggable targets OG5_130334	All targets in OG5_130334
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_130334	All targets in OG5_130334

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0033	0.0753	0.1389
Mycobacterium leprae	conserved hypothetical protein	0.0037	0.0931	0.5
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0653	0.1071
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0931	0.107
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0037	0.0931	0.107
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0214	0.8702	1
Brugia malayi	Probable G protein-coupled receptor kinase F19C6.1, putative	0.0139	0.5423	0.5926
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0753	0.0866
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0037	0.0931	0.1717
Loa Loa (eye worm)	beta-lactamase	0.0037	0.0931	0.107
Loa Loa (eye worm)	AGC/GRK/GRK protein kinase	0.0155	0.6101	0.7011
Mycobacterium ulcerans	hypothetical protein	0.0037	0.0931	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0155	0.6101	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0037	0.0931	0.1717
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0033	0.0753	0.1389
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0031	0.0653	0.1071
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0931	0.5
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0031	0.0653	0.1205
Mycobacterium leprae	Probable lipase LipE	0.0037	0.0931	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.1301	0.2399
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1301	0.2132
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0033	0.0753	0.1389
Onchocerca volvulus		0.0037	0.0931	0.0297
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.1301	0.0804
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0037	0.0931	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.1301	0.2399
Schistosoma mansoni	hypothetical protein	0.0033	0.0753	0.1234
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0931	0.1526
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0033	0.0753	0.0124
Mycobacterium ulcerans	lipase LipD	0.0037	0.0931	0.5
Echinococcus granulosus	histone lysine methyltransferase setb	0.0031	0.0653	0.1205
Echinococcus multilocularis	G protein coupled receptor kinase 6	0.0139	0.5423	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0236	0.9691	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0931	0.107
Brugia malayi	Latrophilin receptor protein 2	0.0033	0.0753	0.0124
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1301	0.2132
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.1301	0.1495
Brugia malayi	Pre-SET motif family protein	0.0214	0.8702	1
Onchocerca volvulus		0.0037	0.0931	0.0297
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0931	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.1301	0.2399
Mycobacterium ulcerans	esterase/lipase LipP	0.0037	0.0931	0.5
Brugia malayi	beta-lactamase family protein	0.0037	0.0931	0.0345
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0931	0.107
Echinococcus granulosus	GPCR family 2	0.0033	0.0753	0.1389
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0104	0.388	0.4459
Toxoplasma gondii	ABC1 family protein	0.0037	0.0931	1
Mycobacterium ulcerans	beta-lactamase	0.0037	0.0931	0.5
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.003	0.0604	0.1114
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0653	0.1071
Echinococcus granulosus	[G-protein-coupledreceptor] kinase	0.0139	0.5423	1
Brugia malayi	Probable G protein-coupled receptor kinase F19C6.1, putative	0.0155	0.6101	0.6769
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0931	0.1526
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0037	0.0931	0.0345
Loa Loa (eye worm)	G protein-coupled receptor kinase 1	0.0139	0.5423	0.6232
Plasmodium vivax	hypothetical protein, conserved	0.0037	0.0931	1
Schistosoma mansoni	hypothetical protein	0.0033	0.0753	0.1234
Echinococcus multilocularis	GPCR, family 2	0.0033	0.0753	0.1389
Trypanosoma brucei	hypothetical protein, conserved	0.0037	0.0931	0.5
Loa Loa (eye worm)	hypothetical protein	0.0104	0.388	0.4459
Brugia malayi	beta-lactamase family protein	0.0037	0.0931	0.0345
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0104	0.388	0.4009
Leishmania major	hypothetical protein, conserved	0.0037	0.0931	0.5
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0653	0.0751
Schistosoma mansoni	hypothetical protein	0.0071	0.2433	0.3987
Brugia malayi	beta-lactamase	0.0037	0.0931	0.0345
Loa Loa (eye worm)	AGC/GRK/GRK protein kinase	0.0139	0.5423	0.6232
Trichomonas vaginalis	set domain proteins, putative	0.0243	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.1301	0.2399
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0033	0.0753	0.0866
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0931	0.107
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0931	0.107
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0931	0.107
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0033	0.0753	0.1389
Schistosoma mansoni	hypothetical protein	0.0033	0.0753	0.1234
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1301	0.2132
Loa Loa (eye worm)	hypothetical protein	0.0071	0.2433	0.2796
Brugia malayi	latrophilin 2 splice variant baaae	0.0071	0.2433	0.2211
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0031	0.0653	0.1205
Schistosoma mansoni	hypothetical protein	0.0033	0.0753	0.1234
Onchocerca volvulus		0.0037	0.0931	0.0297
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0653	0.1071
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0104	0.388	0.4009

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 5.85 uM	Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs	ChEMBL.	No reference
IC50 (binding)	> 100 um	PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory)	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: CHEMBL1571373

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 1421404