TDR Targets

Basic information

Technical information

TDR Targets ID: 1337257
Name: 2-chloro-N-[3-[[2-[(3,4-diethoxyphenyl)amino] -2-oxoethyl]-methylamino]-3-oxopropyl]benzami de
MW: 461.939 | Formula: C23H28ClN3O5
H donors: 2 H acceptors: 3 LogP: 2.84 Rotable bonds: 14
Rule of 5 violations (Lipinski): 1
SMILES: CCOc1cc(ccc1OCC)NC(=O)CN(C(=O)CCNC(=O)c1ccccc1Cl)C
InChi: 1S/C23H28ClN3O5/c1-4-31-19-11-10-16(14-20(19)32-5-2)26-21(28)15-27(3)22(29)12-13-25-23(30)17-8-6-7-9-18(17)24/h6-11,14H,4-5,12-13,15H2,1-3H3,(H,25,30)(H,26,28)
InChiKey: NSPKHRHQQPZJHI-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-chloro-N-[3-[[2-[(3,4-diethoxyphenyl)amino]-2-oxo-ethyl]-methyl-amino]-3-oxo-propyl]benzamide
2-chloro-N-[3-[[2-[(3,4-diethoxyphenyl)amino]-2-keto-ethyl]-methyl-amino]-3-keto-propyl]benzamide

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
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0036	0.0934	0.1043
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0036	0.0934	0.0934
Echinococcus granulosus	mitogen activated protein kinase 14	0.0123	0.5781	0.6451
Toxoplasma gondii	LsmAD domain-containing protein	0.0027	0.0442	0.5
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0036	0.0934	0.1043
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0966	0.0966
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0036	0.0934	0.1043
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0123	0.5781	1
Schistosoma mansoni	hypothetical protein	0.0181	0.8961	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0036	0.0934	0.1043
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0036	0.0934	0.0934
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0036	0.0934	0.1043
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0123	0.5781	0.6451
Plasmodium vivax	ataxin-2 like protein, putative	0.0027	0.0442	0.5
Echinococcus granulosus	ecdysone induced protein 78C	0.0036	0.0934	0.1043
Echinococcus granulosus	mitogen activated protein kinase 11	0.0123	0.5781	0.6451
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0036	0.0934	0.1043
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0036	0.0934	0.0934
Leishmania major	mitogen-activated protein kinase 3, putative,map kinase 3, putative	0.0123	0.5781	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0036	0.0934	0.0934
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0036	0.0934	0.0934
Brugia malayi	Steroid receptor seven-up type 2	0.0036	0.0934	0.0934
Schistosoma mansoni	coup transcription factor	0.0036	0.0934	0.1043
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0199	1	1
Brugia malayi	hypothetical protein	0.0027	0.0442	0.0442
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0036	0.0934	0.0934
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	0.0123	0.5781	0.5781
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0199	1	1
Brugia malayi	steroid hormone receptor	0.0036	0.0934	0.0934
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0199	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0036	0.0934	0.0934
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0934	0.0934
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0036	0.0934	0.1043
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0036	0.0934	0.0934
Schistosoma mansoni	RAR-like nuclear receptor	0.0036	0.0934	0.1043
Giardia lamblia	Low molecular weight protein-tyrosine-phosphatase	0.0199	1	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0053	0.1898	0.1898
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0199	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0036	0.0934	0.0934
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0036	0.0934	0.0934
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0036	0.0934	0.1043
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0036	0.0934	0.0934
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	0.0199	1	1
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpA	0.0199	1	0.5
Echinococcus multilocularis	FTZ F1 alpha	0.0036	0.0934	0.1043
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1898	0.1898
Schistosoma mansoni	hypothetical protein	0.0036	0.0966	0.1078
Echinococcus granulosus	geminin	0.0181	0.8961	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0036	0.0934	0.1043
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0036	0.0934	0.0934
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0036	0.0934	0.0934
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0442	0.5
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0036	0.0934	0.1043
Trypanosoma brucei	low molecular weight protein tyrosine phosphatase, putative	0.0061	0.2359	0.359
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0123	0.5781	0.6451
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0036	0.0934	0.1043
Brugia malayi	Nuclear hormone receptor-like 1	0.0036	0.0934	0.0934
Loa Loa (eye worm)	steroid hormone receptor	0.0036	0.0934	0.0934
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0199	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0036	0.0934	0.0934
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0036	0.0934	0.0934
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0036	0.0934	0.1043
Onchocerca volvulus		0.0199	1	1
Schistosoma mansoni	thyroid hormone receptor	0.0036	0.0934	0.1043
Trypanosoma cruzi	hypothetical protein, conserved	0.0061	0.2359	0.359
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0036	0.0934	0.0934
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0036	0.0934	0.1043
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0036	0.0934	0.0934
Loa Loa (eye worm)	hypothetical protein	0.0088	0.3831	0.3831
Brugia malayi	photoreceptor-specific nuclear receptor	0.0036	0.0934	0.0934
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0934	0.0934
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0036	0.0934	0.0934
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0036	0.0934	0.1043
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0199	1	1
Schistosoma mansoni	thyroid hormone receptor	0.0036	0.0934	0.1043
Mycobacterium tuberculosis	Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase)	0.0138	0.6595	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0442	0.0442
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0934	0.0934
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0036	0.0934	0.0934
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0036	0.0934	0.0934
Schistosoma mansoni	retinoic acid receptor RXR	0.0036	0.0934	0.1043
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0053	0.1898	0.1898
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0934	0.0934
Echinococcus granulosus	FTZ F1 alpha	0.0036	0.0934	0.1043
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0123	0.5781	0.6451
Trypanosoma brucei	mitogen-activated protein kinase 3, putative	0.0123	0.5781	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0036	0.0934	0.1043
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0934	0.0934
Brugia malayi	nuclear hormone receptor	0.0036	0.0934	0.0934
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0934	0.0934
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0036	0.0934	0.1043
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0442	0.5
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0199	1	1
Echinococcus multilocularis	geminin	0.0181	0.8961	1
Schistosoma mansoni	nuclear hormone receptor	0.0036	0.0934	0.1043
Trypanosoma cruzi	hypothetical protein, conserved	0.0061	0.2359	0.359
Brugia malayi	nuclear receptor NHR-88	0.0036	0.0934	0.0934
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0036	0.0934	0.1043
Schistosoma mansoni	hypothetical protein	0.0181	0.8961	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0036	0.0934	0.1043
Echinococcus multilocularis	ecdysone induced protein 78C	0.0036	0.0934	0.1043
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0934	0.0934
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0199	1	1
Leishmania major	hypothetical protein, conserved	0.0061	0.2359	0.359
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0123	0.5781	0.6451
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0934	0.0934
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0036	0.0934	0.1043
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0123	0.5781	1
Brugia malayi	ecdysteroid receptor	0.0036	0.0934	0.0934
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0036	0.0934	0.1043
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0036	0.0934	0.1043
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0053	0.1898	0.1898
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.0966	0.0966
Brugia malayi	P38 map kinase family protein 2	0.0123	0.5781	0.5781

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	79.4328 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)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	= 112.2018 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

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: CHEMBL1437501

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1337257