TDR Targets

Basic information

Technical information

TDR Targets ID: 422112
Name: N-acetyl-N-[6-methyl-2-(3,4,5-trimethoxybenzo yl)-1-benzothiophen-3-yl]acetamide
MW: 441.497 | Formula: C23H23NO6S
H donors: 0 H acceptors: 3 LogP: 4.03 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(cc(c1OC)OC)C(=O)c1sc2c(c1N(C(=O)C)C(=O)C)ccc(c2)C
InChi: 1S/C23H23NO6S/c1-12-7-8-16-19(9-12)31-23(20(16)24(13(2)25)14(3)26)21(27)15-10-17(28-4)22(30-6)18(11-15)29-5/h7-11H,1-6H3
InChiKey: ZVENHPBTGUGZIY-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-acetyl-N-[6-methyl-2-(3,4,5-trimethoxybenzoyl)benzothiophen-3-yl]acetamide
N-acetyl-N-[6-methyl-2-[oxo-(3,4,5-trimethoxyphenyl)methyl]-3-benzothiophenyl]acetamide
N-ethanoyl-N-[6-methyl-2-(3,4,5-trimethoxyphenyl)carbonyl-1-benzothiophen-3-yl]ethanamide

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Leishmania major	beta tubulin	0.0217	1	0.5
Toxoplasma gondii	beta-1 tubulin, putative	0.0217	1	0.5
Schistosoma mansoni	tubulin subunit beta	0.0217	1	1
Leishmania major	beta tubulin	0.0217	1	0.5
Leishmania major	beta tubulin	0.0217	1	0.5
Brugia malayi	hypothetical protein	0.0102	0.0871	0.0871
Schistosoma mansoni	RAR-like nuclear receptor	0.0194	0.8137	0.8137
Echinococcus granulosus	Tubulin beta 2C chain	0.0217	1	1
Leishmania major	beta tubulin	0.0217	1	0.5
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0194	0.8137	0.8137
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0194	0.8137	0.8137
Loa Loa (eye worm)	hypothetical protein	0.0194	0.8137	0.8137
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0194	0.8137	0.8137
Loa Loa (eye worm)	hypothetical protein	0.0194	0.8137	0.8137
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0194	0.8137	0.8137
Toxoplasma gondii	beta tubulin	0.0217	1	0.5
Leishmania major	beta tubulin	0.0217	1	0.5
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0194	0.8137	0.8137
Echinococcus granulosus	FTZ F1 alpha	0.0194	0.8137	0.8137
Loa Loa (eye worm)	hypothetical protein	0.0102	0.0871	0.0871
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0194	0.8137	0.8137
Trichomonas vaginalis	tubulin alpha chain, putative	0.0217	1	0.5
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0102	0.0871	0.0871
Leishmania major	beta tubulin	0.0217	1	0.5
Echinococcus granulosus	beta tubulin	0.0217	1	1
Loa Loa (eye worm)	hypothetical protein	0.0194	0.8137	0.8137
Echinococcus granulosus	ecdysone induced protein 78C	0.0194	0.8137	0.8137
Brugia malayi	Nuclear hormone receptor-like 1	0.0102	0.0871	0.0871
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0194	0.8137	0.8137
Brugia malayi	nuclear hormone receptor	0.0194	0.8137	0.8137
Leishmania major	beta tubulin	0.0217	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0194	0.8137	0.8137
Leishmania major	beta tubulin	0.0217	1	0.5
Echinococcus multilocularis	Tubulin beta 2C chain	0.0217	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0194	0.8137	0.8137
Schistosoma mansoni	tubulin subunit beta	0.0217	1	1
Plasmodium vivax	tubulin beta chain, putative	0.0217	1	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0194	0.8137	0.8137
Schistosoma mansoni	thyroid hormone receptor	0.0194	0.8137	0.8137
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0217	1	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0194	0.8137	0.8137
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0194	0.8137	0.8137
Trypanosoma brucei	beta tubulin	0.0217	1	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0194	0.8137	0.8137
Echinococcus multilocularis	tubulin subunit beta	0.0217	1	1
Schistosoma mansoni	tubulin subunit beta	0.0217	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0217	1	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0194	0.8137	0.8137
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0194	0.8137	0.8137
Leishmania major	beta tubulin	0.0217	1	0.5
Giardia lamblia	Beta tubulin	0.0217	1	0.5
Brugia malayi	photoreceptor-specific nuclear receptor	0.0194	0.8137	0.8137
Schistosoma mansoni	retinoic acid receptor RXR	0.0194	0.8137	0.8137
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0194	0.8137	0.8137
Brugia malayi	beta-tubulin, identical	0.0217	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0194	0.8137	0.8137
Loa Loa (eye worm)	hypothetical protein	0.0194	0.8137	0.8137
Onchocerca volvulus	Bile acid receptor homolog	0.0194	0.8137	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0194	0.8137	0.8137
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0194	0.8137	0.8137
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0194	0.8137	0.8137
Echinococcus multilocularis	Tubulin beta 2C chain	0.0217	1	1
Schistosoma mansoni	tubulin subunit beta	0.0217	1	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0194	0.8137	0.8137
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0194	0.8137	0.8137
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0194	0.8137	0.8137
Brugia malayi	Nuclear hormone receptor-like 1	0.0194	0.8137	0.8137
Schistosoma mansoni	tubulin subunit beta	0.0217	1	1
Trypanosoma brucei	beta tubulin	0.0217	1	0.5
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0217	1	0.5
Trichomonas vaginalis	tubulin, putative	0.0217	1	0.5
Loa Loa (eye worm)	beta-tubulin	0.0217	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0194	0.8137	0.8137
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0102	0.0871	0.0871
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0217	1	0.5
Leishmania major	beta tubulin	0.0217	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0102	0.0871	0.0871
Echinococcus multilocularis	Tubulin beta 2C chain	0.0217	1	1
Echinococcus multilocularis	tubulin beta 1 chain	0.0217	1	1
Leishmania major	beta tubulin	0.0217	1	0.5
Brugia malayi	hypothetical protein	0.0102	0.0871	0.0871
Leishmania major	beta tubulin	0.0217	1	0.5
Trypanosoma brucei	beta tubulin	0.0217	1	0.5
Schistosoma mansoni	coup transcription factor	0.0194	0.8137	0.8137
Loa Loa (eye worm)	hypothetical protein	0.0194	0.8137	0.8137
Schistosoma mansoni	tubulin subunit beta	0.0217	1	1
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0102	0.0871	0.0871
Echinococcus granulosus	tubulin beta 4A class IVa	0.0217	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0217	1	0.5
Leishmania major	beta tubulin	0.0217	1	0.5
Brugia malayi	ecdysteroid receptor	0.0194	0.8137	0.8137
Loa Loa (eye worm)	tubulin beta-2A chain	0.0217	1	1
Echinococcus granulosus	tubulin subunit beta	0.0217	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0217	1	1
Loa Loa (eye worm)	tubulin beta chain	0.0217	1	1
Loa Loa (eye worm)	hypothetical protein	0.0102	0.0871	0.0871
Loa Loa (eye worm)	hypothetical protein	0.0102	0.0871	0.0871
Loa Loa (eye worm)	tubulin beta-1 chain	0.0217	1	1
Loa Loa (eye worm)	hypothetical protein	0.0102	0.0871	0.0871
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0194	0.8137	0.8137
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0194	0.8137	0.8137
Echinococcus multilocularis	beta tubulin	0.0217	1	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0194	0.8137	0.8137
Leishmania major	beta tubulin	0.0217	1	0.5
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0194	0.8137	0.8137
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0102	0.0871	0.0871
Onchocerca volvulus	Protein ultraspiracle homolog	0.0194	0.8137	1
Leishmania major	beta tubulin	0.0217	1	0.5
Echinococcus multilocularis	Tubulin beta 2C chain	0.0217	1	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0194	0.8137	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0217	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0194	0.8137	0.8137
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0102	0.0871	0.0871
Trypanosoma brucei	beta tubulin	0.0217	1	0.5
Echinococcus multilocularis	FTZ F1 alpha	0.0194	0.8137	0.8137
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0194	0.8137	0.8137
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0194	0.8137	0.8137
Giardia lamblia	Beta tubulin	0.0217	1	0.5
Echinococcus granulosus	tubulin beta 1 chain	0.0217	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0194	0.8137	0.8137
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0194	0.8137	0.8137
Leishmania major	beta tubulin	0.0217	1	0.5
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0194	0.8137	0.8137
Loa Loa (eye worm)	steroid hormone receptor	0.0194	0.8137	0.8137
Plasmodium falciparum	tubulin beta chain	0.0217	1	0.5
Brugia malayi	nuclear receptor NHR-88	0.0194	0.8137	0.8137
Echinococcus granulosus	Tubulin beta 2C chain	0.0217	1	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0194	0.8137	0.8137
Brugia malayi	Steroid receptor seven-up type 2	0.0194	0.8137	0.8137
Onchocerca volvulus		0.0194	0.8137	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0194	0.8137	0.8137
Trichomonas vaginalis	tubulin gamma chain, putative	0.0217	1	0.5
Schistosoma mansoni	nuclear hormone receptor	0.0194	0.8137	0.8137
Brugia malayi	nuclear receptor RXR	0.0102	0.0871	0.0871
Loa Loa (eye worm)	hypothetical protein	0.0194	0.8137	0.8137
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0194	0.8137	0.8137
Loa Loa (eye worm)	tubulin beta-4 chain	0.0217	1	1
Brugia malayi	steroid hormone receptor	0.0194	0.8137	0.8137
Echinococcus multilocularis	beta tubulin	0.0217	1	1
Entamoeba histolytica	tubulin family protein	0.0217	1	0.5
Echinococcus multilocularis	ecdysone induced protein 78C	0.0194	0.8137	0.8137
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0194	0.8137	0.8137
Echinococcus granulosus	Tubulin beta 2C chain	0.0217	1	1
Loa Loa (eye worm)	BEN-1 protein	0.0217	1	1
Trypanosoma cruzi	beta tubulin, putative	0.0217	1	0.5
Giardia lamblia	Beta tubulin	0.0217	1	0.5
Entamoeba histolytica	tubulin family protein	0.0217	1	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0194	0.8137	0.8137
Leishmania major	beta tubulin	0.0217	1	0.5
Loa Loa (eye worm)	BEN-1 protein	0.0217	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0194	0.8137	0.8137
Brugia malayi	Nuclear hormone receptor-like 1	0.0102	0.0871	0.0871
Echinococcus granulosus	beta tubulin	0.0217	1	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0194	0.8137	0.8137
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0194	0.8137	0.8137
Loa Loa (eye worm)	hypothetical protein	0.0194	0.8137	0.8137
Leishmania major	beta tubulin	0.0217	1	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0194	0.8137	0.8137
Toxoplasma gondii	beta-tubulin, putative	0.0217	1	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 75 nM	Antiproliferative effect against human Molt4/C8 cells after 3 days	ChEMBL.	17419607
IC50 (functional)	= 100 nM	Antiproliferative effect against human CEM cells after 3 days	ChEMBL.	17419607
IC50 (functional)	= 100 nM	Antiproliferative effect against human CEM cells after 3 days	ChEMBL.	17419607
IC50 (functional)	= 150 nM	Antiproliferative effect against mouse L210 cells after 2 days	ChEMBL.	17419607
IC50 (functional)	= 190 nM	Antiproliferative effect against mouse FM3A cells after 2 days	ChEMBL.	17419607
IC50 (functional)	= 190 nM	Antiproliferative effect against mouse FM3A cells after 2 days	ChEMBL.	17419607

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	17419607
Mus musculus	ChEMBL23	17419607

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

PubChem: 16221355

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 422112