TDR Targets

Basic information

Technical information

TDR Targets ID: 1366837
Name: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-(4- phenylsulfonylpiperazin-1-yl)ethanone
MW: 397.535 | Formula: C16H19N3O3S3
H donors: 0 H acceptors: 4 LogP: 2.34 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(N1CCN(CC1)S(=O)(=O)c1ccccc1)CSc1scc(n1)C
InChi: 1S/C16H19N3O3S3/c1-13-11-23-16(17-13)24-12-15(20)18-7-9-19(10-8-18)25(21,22)14-5-3-2-4-6-14/h2-6,11H,7-10,12H2,1H3
InChiKey: UOWRRFTZKHJUDU-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-methylthiazol-2-yl)sulfanyl-1-(4-phenylsulfonylpiperazin-1-yl)ethanone
2-[(4-methyl-2-thiazolyl)thio]-1-(4-phenylsulfonyl-1-piperazinyl)ethanone
2-[(4-methylthiazol-2-yl)thio]-1-(4-phenylsulfonylpiperazin-1-yl)ethanone
MLS000098754
SMR000063787
T5252259
ZINC02725851

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	euchromatic histone-lysine N-methyltransferase 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Pre-SET motif family protein	Get druggable targets OG5_131470	All targets in OG5_131470
Trichomonas vaginalis	set domain proteins, putative	Get druggable targets OG5_131470	All targets in OG5_131470
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	Get druggable targets OG5_131470	All targets in OG5_131470
Onchocerca volvulus		Get druggable targets OG5_131470	All targets in OG5_131470

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
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0021	0.028	0.2121
Echinococcus multilocularis	ATP dependent DNA helicase Q1	0.0021	0.0262	0.0251
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0021	0.028	0.2182
Trypanosoma cruzi	trypanothione reductase, putative	0.0021	0.028	0.2121
Loa Loa (eye worm)	RecQ helicase	0.0021	0.0262	0.0252
Toxoplasma gondii	exonuclease III APE	0.0019	0.0235	0.1837
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0.0235	0.1773
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.065	0.5074
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0235	0.1837
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0021	0.028	0.0423
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0021	0.028	0.0143
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0021	0.028	0.0423
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0021	0.028	0.0423
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0021	0.028	1
Schistosoma mansoni	blooms syndrome DNA helicase	0.001	0.001	0.0078
Loa Loa (eye worm)	glutathione reductase	0.0061	0.1282	0.1273
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0036	0.065	0.3966
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0262	0.0252
Echinococcus granulosus	histone lysine methyltransferase setb	0.0036	0.065	0.3966
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0235	0.0098
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0021	0.028	0.2121
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.0021	0.0262	0.0251
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.001	0.001	0.0078
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0021	0.0262	0.2041
Brugia malayi	glutathione reductase	0.0061	0.1282	0.1159
Brugia malayi	Pre-SET motif family protein	0.0036	0.065	0.0519
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0021	0.028	0.2182
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0021	0.028	0.0045
Trypanosoma cruzi	trypanothione reductase, putative	0.0061	0.1282	1
Plasmodium falciparum	glutathione reductase	0.0021	0.028	0.0423
Giardia lamblia	Sgs1 DNA helicase, putative	0.0021	0.0262	0.0027
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.0021	0.0262	0.0252
Echinococcus granulosus	ATP dependent DNA helicase Q1	0.0021	0.0262	0.0251
Trypanosoma brucei	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0021	0.0262	0.0251
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0235	0.8359
Onchocerca volvulus		0.0286	0.6907	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0021	0.028	0.0423
Trichomonas vaginalis	glutathione reductase, putative	0.0021	0.028	0.0066
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0021	0.028	0.2182
Giardia lamblia	Hypothetical protein	0.041	1	1
Schistosoma mansoni	ap endonuclease	0.0019	0.0235	0.1837
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0021	0.028	0.0423
Trichomonas vaginalis	DNA helicase recq, putative	0.0021	0.0262	0.0039
Mycobacterium tuberculosis	Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot	0.0021	0.028	0.0423
Entamoeba histolytica	recQ family helicase, putative	0.0021	0.0262	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0021	0.028	0.2121
Plasmodium vivax	thioredoxin reductase, putative	0.0061	0.1282	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.065	0.5074
Echinococcus granulosus	bloom syndrome protein	0.0021	0.0262	0.0251
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0061	0.1282	1
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0019	0.0235	0.8998
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0021	0.028	1
Treponema pallidum	NADH oxidase	0.0021	0.028	1
Loa Loa (eye worm)	thioredoxin reductase	0.0061	0.1282	0.1273
Schistosoma mansoni	DNA helicase recq5	0.0021	0.0262	0.2041
Plasmodium vivax	glutathione reductase, putative	0.0061	0.1282	1
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0021	0.0262	0.0125
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0021	0.028	0.5
Plasmodium falciparum	glutathione reductase	0.0061	0.1282	1
Plasmodium vivax	ADP-dependent DNA helicase RecQ, putative	0.001	0.001	0.0078
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.065	0.5074
Brugia malayi	Protein kinase domain containing protein	0.0126	0.2889	0.2789
Leishmania major	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0021	0.0262	0.0251
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0021	0.0262	0.0125
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0061	0.1282	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0021	0.028	0.2121
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0021	0.028	0.2121
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0021	0.028	0.0423
Trypanosoma brucei	trypanothione reductase	0.0061	0.1282	1
Echinococcus multilocularis	bloom syndrome protein	0.0021	0.0262	0.0251
Schistosoma mansoni	DNA helicase recq1	0.0021	0.0262	0.2041
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0021	0.028	0.2121
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0036	0.065	0.5074
Plasmodium falciparum	ATP-dependent DNA helicase Q1	0.0021	0.0262	0.0251
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0021	0.0262	0.2041
Trichomonas vaginalis	DNA helicase recq, putative	0.0021	0.0262	0.0039
Loa Loa (eye worm)	hypothetical protein	0.001	0.001	0.00000000021191
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0021	0.028	0.2121
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0021	0.028	0.0423
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0021	0.028	0.0423
Leishmania major	trypanothione reductase	0.0061	0.1282	1
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0021	0.028	0.0423
Plasmodium falciparum	thioredoxin reductase	0.0061	0.1282	1
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0021	0.028	0.2182
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0251	0.6038	0.6034
Toxoplasma gondii	NADPH-glutathione reductase	0.0021	0.028	0.2182
Trichomonas vaginalis	mercuric reductase, putative	0.0021	0.028	0.0066
Entamoeba histolytica	recQ family DNA helicase	0.001	0.001	0.0381
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0235	0.0226
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0021	0.028	0.0423
Brugia malayi	Thioredoxin reductase	0.0061	0.1282	0.1159
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0021	0.028	1
Loa Loa (eye worm)	hypothetical protein	0.0126	0.2889	0.2882
Toxoplasma gondii	thioredoxin reductase	0.0061	0.1282	1
Schistosoma mansoni	ap endonuclease	0.0019	0.0235	0.1837
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0036	0.065	0.5074
Brugia malayi	Pre-SET motif family protein	0.0251	0.6038	0.5983
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0021	0.028	0.5
Loa Loa (eye worm)	hypothetical protein	0.041	1	1
Brugia malayi	Fibroblast growth factor family protein	0.041	1	1
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0021	0.028	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0021	0.028	0.2121
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0235	0.1773
Plasmodium falciparum	thioredoxin reductase	0.0021	0.028	0.0423
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0021	0.028	0.0423
Plasmodium vivax	SET domain protein, putative	0.0036	0.065	0.5074
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0021	0.028	0.0423
Loa Loa (eye worm)	hypothetical protein	0.041	1	1
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0036	0.065	0.3966
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0021	0.028	0.0423
Echinococcus granulosus	thioredoxin glutathione reductase	0.0061	0.1282	1
Echinococcus multilocularis	ATP dependent DNA helicase Q5	0.0021	0.0262	0.0251
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0021	0.0262	0.1979
Brugia malayi	Bloom's syndrome protein homolog	0.0021	0.0262	0.0125
Loa Loa (eye worm)	hypothetical protein	0.0036	0.065	0.0641
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0021	0.028	0.0423
Trichomonas vaginalis	set domain proteins, putative	0.0286	0.6907	1
Trichomonas vaginalis	DNA helicase recq1, putative	0.0021	0.0262	0.0039
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0021	0.028	0.0423
Echinococcus granulosus	ATP dependent DNA helicase Q5	0.0021	0.0262	0.0251
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0021	0.028	1
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0035	0.0617	0.3649

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	3.5481 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)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]	ChEMBL.	No reference
Potency (functional)	= 56.2341 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]	ChEMBL.	No reference
Potency (functional)	= 56.2341 um	PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	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: CHEMBL1492897

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 1366837