TDR Targets

Basic information

Technical information

TDR Targets ID: 1448623
Name: S-[2-(methyl-phenylamino)-2-oxoethyl] benzene carbothioate
MW: 285.361 | Formula: C16H15NO2S
H donors: 0 H acceptors: 2 LogP: 3.4 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CN(c1ccccc1)C(=O)CSC(=O)c1ccccc1
InChi: 1S/C16H15NO2S/c1-17(14-10-6-3-7-11-14)15(18)12-20-16(19)13-8-4-2-5-9-13/h2-11H,12H2,1H3
InChiKey: KGFFWMHQHJCFSA-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

S-[2-(methyl-phenyl-amino)-2-oxo-ethyl] benzenecarbothioate
benzenecarbothioic acid S-[2-(methyl-phenylamino)-2-oxoethyl] ester
thiobenzoic acid S-[2-keto-2-(methyl-phenyl-amino)ethyl] ester
AN-967/25120035
ZINC00336273

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	glycoprotein hormones, alpha polypeptide	Starlite/ChEMBL	No references
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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Toxoplasma gondii	intraflagellar transport protein 172, putative	glycoprotein hormones, alpha polypeptide	116 aa	94 aa	26.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0016	0.0104	0.0198
Brugia malayi	Temporarily assigned gene name protein 59	0.0157	0.2799	0.2799
Schistosoma mansoni	serine/threonine protein kinase	0.0013	0.0037	0.0037
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0016	0.0104	0.0105
Schistosoma mansoni	protein kinase	0.0159	0.2836	0.2836
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0011	0	0.5
Schistosoma mansoni	hypothetical protein	0.0157	0.2799	0.2799
Onchocerca volvulus		0.0036	0.048	0.0913
Echinococcus granulosus	protein kinase	0.0377	0.6992	0.7018
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0016	0.0104	0.0149
Echinococcus granulosus	cGMP dependent protein kinase	0.0013	0.0037	0.0037
Schistosoma mansoni	serine/threonine protein kinase	0.0013	0.0037	0.0037
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.0159	0.2836	0.2847
Loa Loa (eye worm)	hypothetical protein	0.0036	0.048	0.0482
Schistosoma mansoni	voltage-gated potassium channel	0.009	0.1519	0.1519
Mycobacterium ulcerans	hypothetical protein	0.0011	0	0.5
Brugia malayi	Cyclic-nucleotide gated cation channel	0.0016	0.0104	0.0104
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0024	0.0249	0.0249
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.048	0.048
Loa Loa (eye worm)	AGC/PKG protein kinase	0.0013	0.0037	0.0037
Echinococcus multilocularis	cGMP dependent protein kinase 1	0.0013	0.0037	0.0053
Mycobacterium ulcerans	hypothetical protein	0.0011	0	0.5
Schistosoma mansoni	voltage-gated potassium channel	0.0016	0.0104	0.0104
Trypanosoma cruzi	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.0157	0.2799	1
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0016	0.0104	0.0149
Brugia malayi	hypothetical protein	0.0157	0.2799	0.2799
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0104	0.0105
Schistosoma mansoni	vam6/vps39 related	0.0157	0.2799	0.2799
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0035	0.0455	0.0457
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0016	0.0104	0.0105
Schistosoma mansoni	voltage-gated potassium channel	0.0024	0.0249	0.0249
Schistosoma mansoni	serine/threonine protein kinase	0.0159	0.2836	0.2836
Echinococcus multilocularis	potassium:sodium hyperpolarization activated	0.0016	0.0104	0.0149
Plasmodium falciparum	cGMP-dependent protein kinase	0.0013	0.0037	1
Mycobacterium ulcerans	regulatory protein	0.0011	0	0.5
Schistosoma mansoni	voltage-gated potassium channel	0.0024	0.0249	0.0249
Loa Loa (eye worm)	STE/STE20/MSN protein kinase	0.0377	0.6992	0.7018
Echinococcus multilocularis	voltage gated potassium channel	0.0024	0.0249	0.0357
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0083	0.1373	0.1379
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.0159	0.2836	0.2847
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0016	0.0104	0.0104
Echinococcus granulosus	Vam6:Vps39 protein	0.0157	0.2799	0.281
Loa Loa (eye worm)	hypothetical protein	0.0157	0.2799	0.281
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0016	0.0104	0.0104
Schistosoma mansoni	rap gtpase-activating protein	0.0157	0.2799	0.2799
Loa Loa (eye worm)	hypothetical protein	0.0532	0.9963	1
Schistosoma mansoni	mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3	0.0157	0.2799	0.2799
Echinococcus multilocularis	expressed conserved protein	0.0013	0.0037	0.0053
Onchocerca volvulus		0.0157	0.2799	0.5321
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0016	0.0104	0.0105
Echinococcus granulosus	hyperpolarization activated cyclic	0.0016	0.0104	0.0105
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0024	0.0249	0.025
Echinococcus granulosus	histone lysine methyltransferase setb	0.0036	0.048	0.0482
Trypanosoma cruzi	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.0157	0.2799	1
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.0159	0.2836	0.4056
Mycobacterium tuberculosis	Conserved protein	0.0011	0	0.5
Echinococcus granulosus	hyperpolarization activated cyclic	0.0016	0.0104	0.0105
Schistosoma mansoni	voltage-gated potassium channel	0.009	0.1519	0.1519
Mycobacterium tuberculosis	Probable conserved transmembrane protein	0.0011	0	0.5
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0077	0.1269	0.2413
Schistosoma mansoni	serine/threonine protein kinase	0.0013	0.0037	0.0037
Echinococcus multilocularis	cGMP dependent protein kinase 1	0.0013	0.0037	0.0053
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0251	0.4597	0.4614
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.0159	0.2836	0.4056
Plasmodium vivax	SET domain protein, putative	0.0036	0.048	1
Echinococcus granulosus	serine:threonine protein kinase mig 15	0.0532	0.9963	1
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0036	0.048	1
Giardia lamblia	CAMP-dependent protein kinase regulatory chain	0.0011	0	0.5
Schistosoma mansoni	protein kinase	0.0377	0.6992	0.6992
Echinococcus multilocularis		0.0377	0.6992	1
Schistosoma mansoni	voltage-gated potassium channel	0.0013	0.0041	0.0041
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0083	0.1373	0.1373
Toxoplasma gondii	protein kinase G AGC kinase family member PKG	0.0013	0.0037	0.0767
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0016	0.0104	0.0105
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.048	0.048
Schistosoma mansoni	protein kinase	0.0534	1	1
Trypanosoma brucei	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.0157	0.2799	1
Echinococcus granulosus	potassium:sodium hyperpolarization activated	0.0016	0.0104	0.0105
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0249	0.025
Treponema pallidum	catabolite gene activator (Crp)	0.0011	0	0.5
Mycobacterium ulcerans	transcriptional regulatory protein	0.0011	0	0.5
Brugia malayi	Pre-SET motif family protein	0.0036	0.048	0.048
Chlamydia trachomatis	cAMP-dependent protein kinase regulatory subunit	0.0011	0	0.5
Treponema pallidum	catabolite gene activator	0.0011	0	0.5
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0036	0.048	0.048
Treponema pallidum	cyclic nucleotide binding protein	0.0011	0	0.5
Mycobacterium tuberculosis	Probable conserved transmembrane transport protein	0.0011	0	0.5
Mycobacterium tuberculosis	Probable transcriptional regulatory protein Cmr	0.0011	0	0.5
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.048	0.048
Echinococcus multilocularis	cyclic nucleotide gated cation channel	0.0016	0.0104	0.0149
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0077	0.1269	0.2413
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0016	0.0104	0.0198
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.0159	0.2836	0.2847
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0011	0	0.5
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0083	0.1373	0.1379
Echinococcus multilocularis	GTPase activating Rap:RanGAP domain 3	0.0157	0.2799	0.4004
Loa Loa (eye worm)	hypothetical protein	0.0157	0.2799	0.281
Echinococcus granulosus	cGMP dependent protein kinase 1	0.0013	0.0037	0.0037
Echinococcus granulosus	GTPase activating Rap:RanGAP domain 3	0.0157	0.2799	0.281
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0036	0.048	0.0687
Schistosoma mansoni	60S ribosomal protein L21	0.0013	0.0041	0.0041
Echinococcus granulosus	cyclic nucleotide gated cation channel alpha 3	0.0016	0.0104	0.0105
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.0159	0.2836	0.4056
Mycobacterium leprae	Conserved hypothetical protein	0.0011	0	0.5
Brugia malayi	Pre-SET motif family protein	0.0251	0.4597	0.4597
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0024	0.0249	0.0357
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0036	0.048	0.0687
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0083	0.1373	0.1964
Echinococcus granulosus	cGMP dependent protein kinase 1	0.0013	0.0037	0.0037
Loa Loa (eye worm)	hypothetical protein	0.0157	0.2799	0.281
Loa Loa (eye worm)	STE/STE20/KHS protein kinase	0.0159	0.2836	0.2847
Leishmania major	protein kinase, putative	0.0013	0.0037	1
Trichomonas vaginalis	set domain proteins, putative	0.0286	0.5261	1
Schistosoma mansoni	serine/threonine protein kinase	0.0159	0.2836	0.2836
Mycobacterium ulcerans	hypothetical protein	0.0011	0	0.5
Echinococcus granulosus	voltage gated potassium channel	0.0024	0.0249	0.025
Loa Loa (eye worm)	hypothetical protein	0.0072	0.1164	0.1169
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0016	0.0104	0.0104
Mycobacterium ulcerans	hypothetical protein	0.0011	0	0.5
Brugia malayi	Protein kinase domain containing protein	0.0159	0.2836	0.2836
Schistosoma mansoni	mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3	0.0157	0.2799	0.2799
Leishmania major	protein kinase, putative	0.0013	0.0037	1
Mycobacterium ulcerans	transmembrane transport protein	0.0011	0	0.5
Mycobacterium tuberculosis	Probable glutamine-transport ATP-binding protein ABC transporter GlnQ	0.0011	0	0.5
Onchocerca volvulus		0.0286	0.5261	1
Echinococcus multilocularis	cyclic nucleotide gated cation channel alpha 3	0.0016	0.0104	0.0149
Brugia malayi	Egg laying defective protein 4	0.0013	0.0037	0.0037
Treponema pallidum	cyclic nucleotide binding protein	0.0011	0	0.5
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0016	0.0104	0.0104
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0016	0.0104	0.0104

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.1122 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)	3.1623 uM	PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	20.5962 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262]	ChEMBL.	No reference
Potency (functional)	= 28.1838 um	PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	37.933 uM	PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411]	ChEMBL.	No reference
Potency (binding)	= 56.2341 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	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: CHEMBL1586232

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 1448623