TDR Targets

Basic information

Technical information

TDR Targets ID: 1391670
Name: 2-[2-methoxy-4-(4-methylpiperazine-1-carbothi oyl)phenoxy]-N-(phenylmethyl)acetamide
MW: 413.533 | Formula: C22H27N3O3S
H donors: 1 H acceptors: 1 LogP: 2.58 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(ccc1OCC(=O)NCc1ccccc1)C(=S)N1CCN(CC1)C
InChi: 1S/C22H27N3O3S/c1-24-10-12-25(13-11-24)22(29)18-8-9-19(20(14-18)27-2)28-16-21(26)23-15-17-6-4-3-5-7-17/h3-9,14H,10-13,15-16H2,1-2H3,(H,23,26)
InChiKey: WTNJAIQUUFKKPE-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-[2-methoxy-4-[(4-methyl-1-piperazinyl)-thioxomethyl]phenoxy]-N-(phenylmethyl)acetamide
N-(benzyl)-2-[2-methoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]acetamide
2-[2-methoxy-4-(4-methylpiperazin-1-yl)carbothioyl-phenoxy]-N-(phenylmethyl)ethanamide
SMR000293960
MLS000625169
N-benzyl-2-{2-methoxy-4-[(4-methyl-1-piperazinyl)carbonothioyl]phenoxy}acetamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	lysine (K)-specific methyltransferase 2A	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative	Get druggable targets OG5_130642	All targets in OG5_130642
Toxoplasma gondii	histone lysine methyltransferase SET1	Get druggable targets OG5_130642	All targets in OG5_130642
Schistosoma mansoni	mixed-lineage leukemia protein mll	Get druggable targets OG5_130642	All targets in OG5_130642
Neospora caninum	Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a	Get druggable targets OG5_130642	All targets in OG5_130642

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
Schistosoma mansoni	histamine-responsive GPCR (AAF21638)	0.0005	0.013	0.013
Schistosoma mansoni	biogenic amine receptor	0.0005	0.013	0.013
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0542	1
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0005	0.013	0.013
Schistosoma mansoni	cpg binding protein	0.0035	0.4403	0.4403
Entamoeba histolytica	hypothetical protein	0.0004	0	0.5
Schistosoma mansoni	peptide (allatostatin/somatostatin)-like receptor	0.0005	0.013	0.013
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0005	0.013	0.013
Echinococcus granulosus	cpg binding protein	0.0037	0.4688	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0542	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0542	1
Schistosoma mansoni	opsin-like receptor	0.0005	0.013	0.013
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0542	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0542	1
Schistosoma mansoni	hypothetical protein	0.0005	0.013	0.013
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0005	0.013	0.013
Schistosoma mansoni	hypothetical protein	0.0005	0.013	0.013
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0542	1
Schistosoma mansoni	peptide (FMRFamide/neurokinin-3)-like receptor	0.0005	0.013	0.013
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0542	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0542	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0542	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0651	0.1143
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0005	0.013	0.013
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0011	0.0956	0.1811
Schistosoma mansoni	growth hormone secretagogue receptor	0.0005	0.013	0.013
Schistosoma mansoni	neuropeptide receptor	0.0005	0.013	0.013
Schistosoma mansoni	opsin-like receptor	0.0005	0.013	0.013
Schistosoma mansoni	adenoreceptor	0.0005	0.013	0.013
Schistosoma mansoni	opsin-like receptor	0.0005	0.013	0.013
Brugia malayi	CXXC zinc finger family protein	0.0035	0.4403	1
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0651	0.1143
Trichomonas vaginalis	helicase, putative	0.0008	0.0542	1
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0005	0.013	0.013
Schistosoma mansoni	amine GPCR	0.0005	0.013	0.013
Schistosoma mansoni	ancient conserved domain protein 2 (cyclin m2)	0.0005	0.013	0.013
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0066	0.8869	0.5
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0035	0.4403	1
Schistosoma mansoni	neuropeptide receptor	0.0005	0.013	0.013
Schistosoma mansoni	cpg binding protein	0.0037	0.4688	0.4688
Schistosoma mansoni	amine GPCR	0.0005	0.013	0.013
Schistosoma mansoni	neuropeptide receptor	0.0005	0.013	0.013
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0542	1
Schistosoma mansoni	neuropeptide receptor	0.0005	0.013	0.013
Schistosoma mansoni	myosin xvIII	0.0005	0.013	0.013
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0542	1
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0009	0.0651	0.1143
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0542	1
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0005	0.013	0.013
Schistosoma mansoni	biogenic amine receptor	0.0005	0.013	0.013
Plasmodium falciparum	zinc finger protein, putative	0.0004	0	0.5
Echinococcus multilocularis	cpg binding protein	0.0037	0.4688	1
Schistosoma mansoni	thyrotropin-releasing hormone receptor	0.0005	0.013	0.013
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0005	0.013	0.013
Schistosoma mansoni	amine GPCR	0.0005	0.013	0.013
Schistosoma mansoni	neuropeptide F-like receptor	0.0005	0.013	0.013
Schistosoma mansoni	hypothetical protein	0.0005	0.013	0.013
Schistosoma mansoni	neuropeptide f receptor 76f	0.0005	0.013	0.013
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0011	0.0956	0.1811
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0542	1
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0005	0.013	0.013
Schistosoma mansoni	alpha-1 adrenergic receptor	0.0005	0.013	0.013
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	0.0005	0.013	0.013
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0005	0.013	0.013
Schistosoma mansoni	amine GPCR	0.0005	0.013	0.013
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0005	0.013	0.013
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0542	1
Schistosoma mansoni	neuropeptide F-like receptor	0.0005	0.013	0.013
Loa Loa (eye worm)	histone methyltransferase	0.0011	0.0956	0.1931
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0542	1
Schistosoma mansoni	histamine h1 receptor	0.0005	0.013	0.013
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0009	0.0651	0.0651
Schistosoma mansoni	biogenic amine receptor	0.0005	0.013	0.013
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0005	0.013	0.013
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0005	0.013	0.013
Brugia malayi	F/Y-rich N-terminus family protein	0.0011	0.0936	0.1885
Onchocerca volvulus		0.0035	0.4403	1
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0005	0.013	0.013
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0005	0.0127	0.0127
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0005	0.013	0.013
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0005	0.013	0.013
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0009	0.0651	0.1143
Schistosoma mansoni	cpg binding protein	0.0037	0.4688	0.4688
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0542	1
Schistosoma mansoni	peptide (allatostatin)-like receptor	0.0005	0.013	0.013
Schistosoma mansoni	amine GPCR	0.0005	0.013	0.013
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0542	1
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0005	0.013	0.013
Schistosoma mansoni	hypothetical protein	0.0005	0.013	0.013
Schistosoma mansoni	muscarinic acetylcholine (GAR) receptor	0.0005	0.013	0.013

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	6.3096 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	= 11.2202 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)	= 50.1187 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	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

Species name	Source	Reference	Is orphan
Homo sapiens	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: CHEMBL1526820

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1391670