TDR Targets

Basic information

Technical information

TDR Targets ID: 1202914
Name: 2-(1-methylimidazol-2-yl)sulfanyl-1-(3,4,5-tr imethoxyphenyl)ethanone
MW: 322.379 | Formula: C15H18N2O4S
H donors: 0 H acceptors: 2 LogP: 2.18 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(cc(c1OC)OC)C(=O)CSc1nccn1C
InChi: 1S/C15H18N2O4S/c1-17-6-5-16-15(17)22-9-11(18)10-7-12(19-2)14(21-4)13(8-10)20-3/h5-8H,9H2,1-4H3
InChiKey: CYLXGVFCOODKLX-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-[(1-methyl-2-imidazolyl)thio]-1-(3,4,5-trimethoxyphenyl)ethanone
2-[(1-methylimidazol-2-yl)thio]-1-(3,4,5-trimethoxyphenyl)ethanone
T0509-7855

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948

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
Brugia malayi	ecdysteroid receptor	0.0011	0.0028	0.0038
Mycobacterium ulcerans	beta-lactamase	0.0043	0.0453	0.5
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0011	0.0028	0.0608
Onchocerca volvulus		0.0043	0.0453	0.0427
Brugia malayi	steroid hormone receptor	0.0011	0.0028	0.0038
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0011	0.0028	0.0608
Brugia malayi	MH2 domain containing protein	0.0128	0.1554	0.2147
Mycobacterium ulcerans	lipase LipD	0.0043	0.0453	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0011	0.0028	0.0038
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0011	0.0028	0.0608
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0453	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0011	0.0028	0.0608
Brugia malayi	photoreceptor-specific nuclear receptor	0.0011	0.0028	0.0038
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0028	0.0177
Echinococcus multilocularis	FTZ F1 alpha	0.0011	0.0028	0.0608
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0011	0.0028	0.0608
Brugia malayi	Nuclear hormone receptor-like 1	0.0011	0.0028	0.0038
Echinococcus granulosus	ecdysone induced protein 78C	0.0011	0.0028	0.0608
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0453	1
Loa Loa (eye worm)	steroid hormone receptor	0.0011	0.0028	0.0177
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0011	0.0028	0.0038
Loa Loa (eye worm)	transcription factor SMAD2	0.0128	0.1554	1
Brugia malayi	beta-lactamase family protein	0.0043	0.0453	0.0626
Mycobacterium leprae	Probable lipase LipE	0.0043	0.0453	0.5
Brugia malayi	Steroid receptor seven-up type 2	0.0011	0.0028	0.0038
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0011	0.0028	0.0038
Schistosoma mansoni	thyroid hormone receptor	0.0011	0.0028	0.0608
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0011	0.0028	0.0177
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0453	0.2916
Loa Loa (eye worm)	MH2 domain-containing protein	0.0128	0.1554	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0011	0.0028	0.0608
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0011	0.0028	0.0038
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0011	0.0028	0.0608
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0453	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0011	0.0028	0.0038
Brugia malayi	beta-lactamase	0.0043	0.0453	0.0626
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0011	0.0028	0.0038
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0453	0.2916
Loa Loa (eye worm)	beta-lactamase	0.0043	0.0453	0.2916
Schistosoma mansoni	RAR-like nuclear receptor	0.0011	0.0028	0.0608
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0453	0.2916
Mycobacterium ulcerans	esterase/lipase LipP	0.0043	0.0453	0.5
Trichomonas vaginalis	esterase, putative	0.0043	0.0453	0.5
Schistosoma mansoni	retinoic acid receptor RXR	0.0011	0.0028	0.0608
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0011	0.0028	0.0038
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0453	0.2916
Echinococcus multilocularis	ecdysone induced protein 78C	0.0011	0.0028	0.0608
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0043	0.0453	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0011	0.0028	0.0608
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0011	0.0028	0.0038
Trypanosoma cruzi	telomerase reverse transcriptase, putative	0.0212	0.2649	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0011	0.0028	0.0177
Brugia malayi	nuclear receptor NHR-88	0.0011	0.0028	0.0038
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0011	0.0028	0.0608
Mycobacterium leprae	conserved hypothetical protein	0.0043	0.0453	0.5
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0028	0.0177
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0011	0.0028	0.0608
Schistosoma mansoni	coup transcription factor	0.0011	0.0028	0.0608
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0011	0.0028	0.0608
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0011	0.0028	0.0177
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0453	0.5
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.0453	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.0453	0.2916
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0011	0.0028	0.0608
Brugia malayi	nuclear hormone receptor	0.0011	0.0028	0.0038
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0011	0.0028	0.0608
Brugia malayi	Telomerase reverse transcriptase	0.0564	0.7238	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0028	0.0177
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.3508	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0453	0.2916
Trypanosoma brucei	telomerase reverse transcriptase	0.0212	0.2649	1
Plasmodium falciparum	telomerase reverse transcriptase	0.0212	0.2649	0.5
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0028	0.0177
Trypanosoma cruzi	telomerase reverse transcriptase, putative	0.0212	0.2649	1
Giardia lamblia	Telomerase catalytic subunit	0.0212	0.2649	0.5
Toxoplasma gondii	RNA-directed DNA polymerase	0.0212	0.2649	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0011	0.0028	0.0038
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.0453	0.0626
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0011	0.0028	0.0608
Onchocerca volvulus		0.0043	0.0453	0.0427
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0453	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0028	0.0177
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0453	0.5
Leishmania major	telomerase reverse transcriptase, putative	0.0212	0.2649	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0011	0.0028	0.0177
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0011	0.0028	0.0038
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0011	0.0028	0.0038
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0011	0.0028	0.0608
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0011	0.0028	0.0608
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0011	0.0028	0.0608
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0011	0.0028	0.0608
Brugia malayi	beta-lactamase family protein	0.0043	0.0453	0.0626
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0011	0.0028	0.0038
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0453	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0011	0.0028	0.0038
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0011	0.0028	0.0177
Echinococcus granulosus	FTZ F1 alpha	0.0011	0.0028	0.0608
Schistosoma mansoni	thyroid hormone receptor	0.0011	0.0028	0.0608
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0028	0.0177
Mycobacterium ulcerans	hypothetical protein	0.0043	0.0453	0.5
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0011	0.0028	0.0608
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0011	0.0028	0.0177
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0043	0.0453	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0011	0.0028	0.0608
Schistosoma mansoni	nuclear hormone receptor	0.0011	0.0028	0.0608
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0011	0.0028	0.0608
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0028	0.0177
Onchocerca volvulus		0.0043	0.0453	0.0427
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0028	0.0177
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0011	0.0028	0.0177
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0453	0.2916
Plasmodium vivax	telomerase reverse transcriptase, putative	0.0212	0.2649	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 6.3096 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)	31.6228 uM	PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory)	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: CHEMBL1299794

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 1202914