TDR Targets

Basic information

Technical information

TDR Targets ID: 227757
Name: N,N-dimethyl-5-methylsulfanyl-3-[4-(trifluoro methyl)phenyl]-1,2,4-triazole-1-carboxamide
MW: 330.329 | Formula: C13H13F3N4OS
H donors: 0 H acceptors: 3 LogP: 3.29 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CSc1nc(nn1C(=O)N(C)C)c1ccc(cc1)C(F)(F)F
InChi: 1S/C13H13F3N4OS/c1-19(2)12(21)20-11(22-3)17-10(18-20)8-4-6-9(7-5-8)13(14,15)16/h4-7H,1-3H3
InChiKey: PUBHZTNJRAPIMN-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

N,N-dimethyl-5-(methylthio)-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-1-carboxamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	lipase, hormone-sensitive	Starlite/ChEMBL	References
Homo sapiens	butyrylcholinesterase	Starlite/ChEMBL	References
Homo sapiens	acetylcholinesterase (Yt blood group)	Starlite/ChEMBL	References
Rattus norvegicus	Hormone-sensitive lipase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus granulosus	carboxylesterase 5A	Get druggable targets OG5_126875	All targets in OG5_126875
Schistosoma japonicum	Hormone-sensitive lipase, putative	Get druggable targets OG5_132840	All targets in OG5_132840
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126875	All targets in OG5_126875
Schistosoma japonicum	Acetylcholinesterase 1 precursor, putative	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus multilocularis	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	Get druggable targets OG5_132840	All targets in OG5_132840
Brugia malayi	Carboxylesterase family protein	Get druggable targets OG5_126875	All targets in OG5_126875
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	Get druggable targets OG5_132840	All targets in OG5_132840
Schistosoma japonicum	ko:K01049 acetylcholinesterase [EC3.1.1.7], putative	Get druggable targets OG5_126875	All targets in OG5_126875
Brugia malayi	Carboxylesterase family protein	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132840	All targets in OG5_132840
Schistosoma japonicum	Hormone-sensitive lipase, putative	Get druggable targets OG5_132840	All targets in OG5_132840
Echinococcus granulosus	hormone sensitive lipase	Get druggable targets OG5_132840	All targets in OG5_132840
Loa Loa (eye worm)	acetylcholinesterase 1	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus multilocularis	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Schistosoma japonicum	ko:K07188 hormone-sensitive lipase [EC3.1.1.79], putative	Get druggable targets OG5_132840	All targets in OG5_132840
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus multilocularis	hormone sensitive lipase	Get druggable targets OG5_132840	All targets in OG5_132840
Echinococcus multilocularis	carboxylesterase 5A	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus granulosus	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	Get druggable targets OG5_132840	All targets in OG5_132840
Loa Loa (eye worm)	carboxylesterase	Get druggable targets OG5_126875	All targets in OG5_126875

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Carboxylesterase family protein	acetylcholinesterase (Yt blood group)	614 aa	510 aa	26.5 %
Brugia malayi	Carboxylesterase family protein	butyrylcholinesterase	602 aa	546 aa	30.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0628	1	1
Echinococcus granulosus	protein kinase shaggy	0.0098	0.1176	0.1476
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	0.0506	0.7968	1
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0297	0.449	0.3756
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0331	0.5049	1
Schistosoma mansoni	glycogen synthase kinase 3-related (gsk3) (cmgc group III)	0.0098	0.1176	0.1476
Echinococcus multilocularis	glycogen synthase kinase 3 beta	0.0098	0.1176	0.1476
Echinococcus multilocularis	muscleblind protein	0.0311	0.4713	0.5915
Loa Loa (eye worm)	acetylcholinesterase 1	0.0164	0.2265	0.2843
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0297	0.449	0.3871
Echinococcus multilocularis	acetylcholinesterase	0.0164	0.2265	0.2843
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0319	0.0401
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0319	0.0401
Schistosoma mansoni	hypothetical protein	0.0035	0.012	0.0151
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0164	0.2265	0.2843
Trypanosoma brucei	protein kinase, putative	0.0098	0.1176	0.0184
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0047	0.0319	0.0677
Echinococcus granulosus	acetylcholinesterase	0.0164	0.2265	0.2843
Echinococcus granulosus	hormone sensitive lipase	0.0506	0.7968	1
Echinococcus multilocularis	muscleblind protein 1	0.0311	0.4713	0.5915
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0108	0.1332	0.0358
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0098	0.1176	0.1476
Brugia malayi	intracellular kinase	0.0098	0.1176	0.2495
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0628	1	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0051	0.0389	0.0488
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0319	0.0401
Trichomonas vaginalis	CMGC family protein kinase	0.0098	0.1176	1
Mycobacterium ulcerans	hypothetical protein	0.0331	0.5049	1
Echinococcus granulosus	carboxylesterase 5A	0.0164	0.2265	0.2843
Echinococcus multilocularis	carboxylesterase 5A	0.0164	0.2265	0.2843
Brugia malayi	Muscleblind-like protein	0.0311	0.4713	1
Echinococcus multilocularis	acetylcholinesterase	0.0164	0.2265	0.2843
Plasmodium vivax	glycogen synthase kinase 3, putative	0.0098	0.1176	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.0098	0.1176	0.5
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0098	0.1176	0.1476
Loa Loa (eye worm)	hypothetical protein	0.0164	0.2265	0.2843
Echinococcus granulosus	acetylcholinesterase	0.0164	0.2265	0.2843
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.012	0.0255
Trichomonas vaginalis	CMGC family protein kinase	0.0098	0.1176	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0319	0.0401
Echinococcus multilocularis	hormone sensitive lipase	0.0506	0.7968	1
Echinococcus granulosus	muscleblind protein	0.0311	0.4713	0.5915
Plasmodium falciparum	glycogen synthase kinase 3	0.0098	0.1176	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0051	0.0389	0.0826
Loa Loa (eye worm)	hypothetical protein	0.0311	0.4713	0.5915
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0319	0.0401
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0047	0.0319	0.0401
Entamoeba histolytica	protein kinase domain containing protein	0.0098	0.1176	0.5
Toxoplasma gondii	hypothetical protein	0.0101	0.1227	1
Echinococcus multilocularis	protein kinase shaggy	0.0098	0.1176	0.1476
Brugia malayi	Carboxylesterase family protein	0.0164	0.2265	0.4806
Trypanosoma cruzi	glycogen synthase kinase 3, putative	0.0098	0.1176	0.0184
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0319	0.0401
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0389	0.0488
Onchocerca volvulus		0.0098	0.1176	1
Giardia lamblia	Kinase, CMGC GSK	0.0098	0.1176	0.5
Loa Loa (eye worm)	hypothetical protein	0.0311	0.4713	0.5915
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0319	0.0401
Entamoeba histolytica	protein kinase, putative	0.0098	0.1176	0.5
Brugia malayi	Carboxylesterase family protein	0.0164	0.2265	0.4806
Loa Loa (eye worm)	hypothetical protein	0.0506	0.7968	1
Loa Loa (eye worm)	carboxylesterase	0.0164	0.2265	0.2843
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0628	1	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0051	0.0389	0.0826
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0297	0.449	0.3871
Giardia lamblia	Kinase, CMGC GSK	0.0098	0.1176	0.5
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	0.0506	0.7968	1
Loa Loa (eye worm)	hypothetical protein	0.0164	0.2265	0.2843
Echinococcus granulosus	glycogen synthase kinase 3 beta	0.0098	0.1176	0.1476
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	0.0506	0.7968	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.012	0.0151

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.76 nM	Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay	ChEMBL.	18808096
IC50 (binding)	= 0.1 uM	Inhibition of hormone sensitive lipase (HSL).	ChEMBL.	14711311
IC50 (binding)	= 0.1 uM	Inhibitory concentration against butrylcholinesterase.	ChEMBL.	14711311
IC50 (binding)	= 0.1 uM	Inhibition of hormone sensitive lipase (HSL).	ChEMBL.	14711311
IC50 (binding)	= 0.1 uM	Inhibitory concentration against butrylcholinesterase.	ChEMBL.	14711311
IC50 (binding)	= 0.5 uM	Inhibitory concentration against acetylcholinesterase	ChEMBL.	14711311
IC50 (binding)	= 0.5 uM	Inhibitory concentration against acetylcholinesterase	ChEMBL.	14711311

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: CHEMBL337714
PubChem: 11221206

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 227757