TDR Targets

Basic information

Technical information

TDR Targets ID: 1453895
Name: N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3, 5-bis(methylsulfanyl)-1,2-thiazole-4-carboxam ide
MW: 417.59 | Formula: C15H19N3O3S4
H donors: 2 H acceptors: 4 LogP: 2.98 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CSc1snc(c1C(=O)NCCNS(=O)(=O)c1ccc(cc1)C)SC
InChi: 1S/C15H19N3O3S4/c1-10-4-6-11(7-5-10)25(20,21)17-9-8-16-13(19)12-14(22-2)18-24-15(12)23-3/h4-7,17H,8-9H2,1-3H3,(H,16,19)
InChiKey: JPLSPRMSBDOXEW-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-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3,5-bis(methylsulfanyl)isothiazole-4-carboxamide
N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3,5-bis(methylthio)-4-isothiazolecarboxamide
N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3,5-bis(methylthio)isothiazole-4-carboxamide
A1719/0073287
BAS 03591831
3,5-Bis-methylsulfanyl-isothiazole-4-carboxylic acid [2-(toluene-4-sulfonylamino)-ethyl]-amide
MLS000114106
SMR000012459
ZINC04340430
MLS000032049

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	hydroxyprostaglandin dehydrogenase 15-(NAD)	Starlite/ChEMBL	No references
Homo sapiens	euchromatic histone-lysine N-methyltransferase 2	Starlite/ChEMBL	No references
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
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	Get druggable targets OG5_131470	All targets in OG5_131470
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	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
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	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
Trichomonas vaginalis	set domain proteins, putative	Get druggable targets OG5_131470	All targets in OG5_131470
Onchocerca volvulus		Get druggable targets OG5_131470	All targets in OG5_131470
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
Brugia malayi	Pre-SET motif family protein	Get druggable targets OG5_131470	All targets in OG5_131470
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	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 granulosus	guanine nucleotide binding protein Gs subunit	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 %
Plasmodium falciparum	steroid dehydrogenase, putative	hydroxyprostaglandin dehydrogenase 15-(NAD)	266 aa	216 aa	22.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0245	0.1653	0.1656
Trichomonas vaginalis	penicillin-binding protein, putative	0.0041	0.0247	0.1278
Loa Loa (eye worm)	hypothetical protein	0.044	0.2988	0.2993
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.0216	0.0216
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0036	0.0216	0.6099
Loa Loa (eye worm)	inositol-1	0.0042	0.0254	0.0255
Schistosoma mansoni	protein kinase	0.146	1	1
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0442	0.3006	1
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.146	1	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0347	0.0348
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.146	1	1
Onchocerca volvulus		0.0041	0.0247	0.1278
Trichomonas vaginalis	CMGC family protein kinase	0.0056	0.0354	0.1829
Giardia lamblia	Kinase, CMGC MAPK	0.0056	0.0354	1
Echinococcus multilocularis	mitogen activated protein kinase	0.0056	0.0354	0.0354
Mycobacterium ulcerans	hypothetical protein	0.0041	0.0247	0.9716
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0042	0.0254	0.1315
Brugia malayi	beta-lactamase	0.0041	0.0247	0.0247
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0042	0.0254	0.7193
Mycobacterium ulcerans	beta-lactamase	0.0041	0.0247	0.9716
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0056	0.0354	0.0354
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0347	0.0347
Loa Loa (eye worm)	hypothetical protein	0.1458	0.9982	1
Brugia malayi	MAP kinase sur-1	0.0056	0.0354	0.0354
Trichomonas vaginalis	set domain proteins, putative	0.0286	0.1933	1
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0056	0.0354	0.1176
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0042	0.0254	0.1315
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0041	0.0247	0.0247
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0247	0.0248
Trichomonas vaginalis	CMGC family protein kinase	0.0056	0.0354	0.1829
Plasmodium vivax	SET domain protein, putative	0.0036	0.0216	0.8727
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0036	0.0216	0.0216
Brugia malayi	beta-lactamase family protein	0.0041	0.0247	0.0247
Echinococcus granulosus	mitogen activated protein kinase	0.0056	0.0354	0.0354
Echinococcus granulosus	inositol monophosphatase 1	0.0042	0.0254	0.0254
Schistosoma mansoni	inositol monophosphatase	0.0042	0.0254	0.0254
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0042	0.0254	0.0846
Leishmania major	hypothetical protein, conserved	0.0041	0.0247	0.6989
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0041	0.0247	0.0248
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.0216	0.0216
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0442	0.3006	1
Plasmodium falciparum	oxidoreductase, short-chain dehydrogenase family, putative	0.0005	0	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0347	0.0347
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0056	0.0354	1
Schistosoma mansoni	serine/threonine protein kinase	0.0056	0.0354	0.0354
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0347	0.0347
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0247	0.0248
Schistosoma mansoni	protein kinase	0.146	1	1
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0042	0.0254	0.7193
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0347	0.0347
Trichomonas vaginalis	CMGC family protein kinase	0.0056	0.0354	0.1829
Schistosoma mansoni	inositol monophosphatase	0.0042	0.0254	0.0254
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0056	0.0354	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0247	0.0248
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0247	0.0248
Mycobacterium tuberculosis	Probable esterase LipL	0.0041	0.0247	0.1411
Plasmodium vivax	hypothetical protein, conserved	0.0041	0.0247	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0347	0.0347
Mycobacterium tuberculosis	Conserved protein	0.0041	0.0247	0.1411
Onchocerca volvulus		0.0036	0.0216	0.1115
Trypanosoma brucei	protein kinase, putative	0.0056	0.0354	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.0216	0.0216
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0056	0.0354	0.1176
Echinococcus granulosus	histone lysine methyltransferase setb	0.0036	0.0216	0.0216
Loa Loa (eye worm)	beta-lactamase	0.0041	0.0247	0.0248
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0216	0.0216
Mycobacterium tuberculosis	Probable hydrolase	0.0041	0.0247	0.1411
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0247	0.0248
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0056	0.0354	0.0354
Trypanosoma cruzi	hypothetical protein, conserved	0.0041	0.0247	0.0822
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0042	0.0254	1
Mycobacterium tuberculosis	Inositol-1-monophosphatase SuhB	0.0037	0.0224	0.1281
Brugia malayi	follicle stimulating hormone receptor	0.0245	0.1653	0.1653
Mycobacterium ulcerans	esterase/lipase LipP	0.0041	0.0247	0.9716
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0042	0.0254	1
Mycobacterium tuberculosis	Conserved protein	0.0041	0.0247	0.1411
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0247	0.0248
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0005	0	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0041	0.0247	0.6989
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0056	0.0354	0.1176
Brugia malayi	beta-lactamase family protein	0.0041	0.0247	0.0247
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0041	0.0247	0.0247
Trichomonas vaginalis	esterase, putative	0.0041	0.0247	0.1278
Mycobacterium tuberculosis	Probable lipase LipE	0.0041	0.0247	0.1411
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0347	0.0347
Mycobacterium ulcerans	lipase LipD	0.0041	0.0247	0.9716
Mycobacterium tuberculosis	Conserved protein	0.0041	0.0247	0.1411
Brugia malayi	Inositol-1	0.0042	0.0254	0.0254
Echinococcus multilocularis	inositol monophosphatase 1	0.0042	0.0254	0.0254
Trichomonas vaginalis	penicillin-binding protein, putative	0.0041	0.0247	0.1278
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0056	0.0354	1
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0041	0.0247	0.1411
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0042	0.0254	1
Toxoplasma gondii	ABC1 family protein	0.0041	0.0247	0.6989
Loa Loa (eye worm)	STE/STE11/ASK protein kinase	0.0442	0.3006	0.3011
Echinococcus granulosus	mitogen activated protein kinase 3	0.0056	0.0354	0.0354
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0041	0.0247	0.0247
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0347	0.0347
Mycobacterium leprae	conserved hypothetical protein	0.0041	0.0247	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0251	0.1695	0.1698
Plasmodium falciparum	steroid dehydrogenase, putative	0.0005	0	0.5
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0041	0.0247	0.1411
Mycobacterium leprae	possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ).	0.0037	0.0224	0.9078
Mycobacterium tuberculosis	Probable lipase LipD	0.0041	0.0247	0.1411
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0056	0.0354	0.1176
Trichomonas vaginalis	inositol monophosphatase, putative	0.0042	0.0254	0.1315
Onchocerca volvulus		0.0041	0.0247	0.1278
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0036	0.0216	0.0216
Trypanosoma cruzi	hypothetical protein, conserved	0.0041	0.0247	0.0822
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0347	0.0347
Brugia malayi	Pre-SET motif family protein	0.0036	0.0216	0.0216
Onchocerca volvulus		0.0286	0.1933	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0041	0.0247	0.1278
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0036	0.0216	0.0216
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0042	0.0254	0.7193
Onchocerca volvulus		0.0041	0.0247	0.1278
Trichomonas vaginalis	D-aminoacylase, putative	0.0041	0.0247	0.1278
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0042	0.0254	0.0846
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0041	0.0247	0.9716
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.026	0.1751	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0041	0.0247	0.0247
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0041	0.0247	0.1411
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0035	0.0207	0.0207
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0041	0.0247	0.0247
Mycobacterium leprae	Probable lipase LipE	0.0041	0.0247	1
Brugia malayi	Pre-SET motif family protein	0.0251	0.1695	0.1695
Trichomonas vaginalis	CMGC family protein kinase	0.0056	0.0354	0.1829
Trichomonas vaginalis	D-aminoacylase, putative	0.0041	0.0247	0.1278
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0056	0.0354	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	2.8184 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)	7.9433 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, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	= 19.9526 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]	ChEMBL.	No reference
Potency (functional)	= 25.1189 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 (functional)	= 28.1838 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	31.6228 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO-2 (15-human lipoxygenase 2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2312, AID2537, AID2702]	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398]	ChEMBL.	No reference
Potency (functional)	= 50.1187 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	50.1187 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
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: CHEMBL1584561

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 1453895