TDR Targets

Basic information

Technical information

TDR Targets ID: 65727
Name: [4-[[2-[(4-acetyloxybenzoyl)amino]phenyl]carb amoyl]phenyl] acetate
MW: 432.425 | Formula: C24H20N2O6
H donors: 2 H acceptors: 4 LogP: 3.1 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1ccc(cc1)OC(=O)C)Nc1ccccc1NC(=O)c1ccc(cc1)OC(=O)C
InChi: 1S/C24H20N2O6/c1-15(27)31-19-11-7-17(8-12-19)23(29)25-21-5-3-4-6-22(21)26-24(30)18-9-13-20(14-10-18)32-16(2)28/h3-14H,1-2H3,(H,25,29)(H,26,30)
InChiKey: AIIXVAGTSFTWIF-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

[4-[[2-[(4-acetoxybenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
acetic acid [4-[[2-[[(4-acetoxyphenyl)-oxomethyl]amino]anilino]-oxomethyl]phenyl] ester
[4-[[2-[(4-acetyloxyphenyl)carbonylamino]phenyl]carbamoyl]phenyl] ethanoate
acetic acid [4-[[2-[(4-acetoxybenzoyl)amino]phenyl]carbamoyl]phenyl] ester
acetic acid [4-[[[2-[[(4-acetoxyphenyl)-oxomethyl]amino]phenyl]amino]-oxomethyl]phenyl] ester
ChemDiv3_002284

Targets

Known targets for this compound

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

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_133913	All targets in OG5_133913
Echinococcus multilocularis	dnaJ subfamily B	Get druggable targets OG5_133913	All targets in OG5_133913
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
Echinococcus granulosus	dnaJ subfamily B	Get druggable targets OG5_133913	All targets in OG5_133913
Schistosoma mansoni	mixed-lineage leukemia protein mll	Get druggable targets OG5_130642	All targets in OG5_130642
Schistosoma japonicum	Menin, putative	Get druggable targets OG5_133913	All targets in OG5_133913
Toxoplasma gondii	histone lysine methyltransferase SET1	Get druggable targets OG5_130642	All targets in OG5_130642
Schistosoma japonicum	ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative	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	hypothetical protein	0.0014	0.0058	0.0058
Onchocerca volvulus		0.0081	0.0835	0.2138
Echinococcus multilocularis	protein jagged 1	0.0081	0.0835	0.0835
Loa Loa (eye worm)	hypothetical protein	0.0249	0.2794	1
Onchocerca volvulus		0.0249	0.2794	1
Brugia malayi	Calcium binding EGF domain containing protein	0.0081	0.0835	0.2931
Onchocerca volvulus		0.0081	0.0835	0.2138
Schistosoma mansoni	slit	0.0081	0.0835	0.0835
Brugia malayi	notch-like transmembrane receptor	0.0081	0.0835	0.2931
Loa Loa (eye worm)	hypothetical protein	0.0249	0.2794	1
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0835	0.2926
Brugia malayi	hypothetical protein	0.002	0.0128	0.0379
Echinococcus granulosus	neurogenic locus notch protein 4	0.0081	0.0835	0.0835
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0014	0.0058	0.0058
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.0253	0.5
Echinococcus granulosus	notch	0.0081	0.0835	0.0835
Echinococcus multilocularis	cpg binding protein	0.0037	0.0325	0.0325
Schistosoma mansoni	notch	0.0081	0.0835	0.0835
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0835	0.2926
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.0081	0.0835	0.2931
Schistosoma mansoni	polycystin 1-related	0.0146	0.1588	0.1588
Echinococcus multilocularis	neurogenic locus notch protein	0.0081	0.0835	0.0835
Loa Loa (eye worm)	hypothetical protein	0.0249	0.2794	1
Brugia malayi	Cadherin domain containing protein	0.0081	0.0835	0.2931
Schistosoma mansoni	notch	0.0081	0.0835	0.0835
Echinococcus multilocularis	neurogenic locus protein delta	0.0081	0.0835	0.0835
Echinococcus multilocularis	fibropellin Ia	0.0081	0.0835	0.0835
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0835	0.2926
Echinococcus multilocularis	slit 2 protein	0.0081	0.0835	0.0835
Echinococcus multilocularis	neurogenic locus protein delta	0.0081	0.0835	0.0835
Schistosoma mansoni	lipoxygenase	0.0871	1	1
Loa Loa (eye worm)	animal heme peroxidase	0.0249	0.2794	1
Brugia malayi	Animal haem peroxidase family protein	0.0249	0.2794	1
Onchocerca volvulus	Neurogenic locus notch homolog	0.0081	0.0835	0.2138
Onchocerca volvulus	Peroxidasin homolog	0.0249	0.2794	1
Brugia malayi	Delta serrate ligand family protein	0.0081	0.0835	0.2931
Echinococcus granulosus	fibropellin Ia	0.0081	0.0835	0.0835
Loa Loa (eye worm)	blistered cuticle protein 3	0.0249	0.2794	1
Schistosoma mansoni	notch	0.0081	0.0835	0.0835
Schistosoma mansoni	cpg binding protein	0.0037	0.0325	0.0325
Brugia malayi	hypothetical protein	0.0249	0.2794	1
Brugia malayi	EGF-like domain containing protein	0.0081	0.0835	0.2931
Brugia malayi	Animal haem peroxidase family protein	0.0249	0.2794	1
Echinococcus granulosus	slit 2 protein	0.0081	0.0835	0.0835
Onchocerca volvulus	Neurogenic locus notch protein homolog	0.0081	0.0835	0.2138
Loa Loa (eye worm)	hypothetical protein	0.0249	0.2794	1
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0835	0.2926
Onchocerca volvulus	Slit protein homolog	0.0081	0.0835	0.2138
Echinococcus granulosus	lipoxygenase domain containing protein	0.0146	0.1588	0.1588
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0835	0.2926
Schistosoma mansoni	hypothetical protein	0.0081	0.0835	0.0835
Onchocerca volvulus		0.0081	0.0835	0.2138
Brugia malayi	Cadherin domain containing protein	0.0081	0.0835	0.2931
Echinococcus multilocularis	Polycystic kidney disease protein	0.0146	0.1588	0.1588
Schistosoma mansoni	hypothetical protein	0.0081	0.0835	0.0835
Onchocerca volvulus		0.0081	0.0835	0.2138
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0835	0.2926
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0835	0.2926
Loa Loa (eye worm)	hypothetical protein	0.0146	0.1588	0.5648
Echinococcus multilocularis	notch	0.0081	0.0835	0.0835
Brugia malayi	Peroxidasin	0.0249	0.2794	1
Schistosoma mansoni	hypothetical protein	0.0146	0.1588	0.1588
Schistosoma mansoni	laminin gamma-3 chain	0.0081	0.0835	0.0835
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0835	0.2926
Schistosoma mansoni	cpg binding protein	0.0035	0.0302	0.0302
Schistosoma mansoni	rab6-interacting	0.0146	0.1588	0.1588
Echinococcus granulosus	neurogenic locus notch protein	0.0081	0.0835	0.0835
Giardia lamblia	High cysteine protein	0.0081	0.0835	0.5
Loa Loa (eye worm)	hypothetical protein	0.0249	0.2794	1
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0835	0.2926
Schistosoma mansoni	peroxidasin	0.0249	0.2794	0.2794
Brugia malayi	EGF-like domain containing protein	0.0081	0.0835	0.2931
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0835	0.2926
Loa Loa (eye worm)	hypothetical protein	0.0249	0.2794	1
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0835	0.2926
Brugia malayi	Calcium binding EGF domain containing protein	0.0081	0.0835	0.2931
Echinococcus granulosus	neurogenic locus protein delta	0.0081	0.0835	0.0835
Loa Loa (eye worm)	hypothetical protein	0.0249	0.2794	1
Echinococcus granulosus	neural cadherin	0.0081	0.0835	0.0835
Loa Loa (eye worm)	Notch2	0.0081	0.0835	0.2926
Brugia malayi	EGF-like domain containing protein	0.0081	0.0835	0.2931
Schistosoma mansoni	hypothetical protein	0.0081	0.0835	0.0835
Brugia malayi	Doublecortin family protein	0.0146	0.1588	0.565
Echinococcus multilocularis	protein jagged 2	0.0081	0.0835	0.0835
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0146	0.1588	0.1588
Onchocerca volvulus		0.0146	0.1588	0.5162
Brugia malayi	Animal haem peroxidase family protein	0.0249	0.2794	1
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0011	0.0025	0.0025
Echinococcus granulosus	peroxidasin	0.0249	0.2794	0.2794
Trypanosoma brucei	PAB1-binding protein , putative	0.003	0.0253	0.5
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0035	0.0302	0.1003
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0835	0.2926
Onchocerca volvulus	Peroxidase homolog	0.0249	0.2794	1
Loa Loa (eye worm)	hypothetical protein	0.0146	0.1588	0.5648
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0835	0.2926
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0835	0.2926
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0835	0.2926
Brugia malayi	CXXC zinc finger family protein	0.0035	0.0302	0.1009
Schistosoma mansoni	notch	0.0081	0.0835	0.0835
Schistosoma mansoni	hypothetical protein	0.0081	0.0835	0.0835
Onchocerca volvulus		0.0249	0.2794	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.0253	0.0826
Onchocerca volvulus	Peroxidasin homolog	0.0249	0.2794	1
Onchocerca volvulus		0.0146	0.1588	0.5162
Loa Loa (eye worm)	animal heme peroxidase	0.0249	0.2794	1
Echinococcus multilocularis	dnaJ subfamily B	0.0494	0.563	0.563
Schistosoma mansoni	peroxidasin	0.0249	0.2794	0.2794
Loa Loa (eye worm)	hypothetical protein	0.0249	0.2794	1
Schistosoma mansoni	cpg binding protein	0.0037	0.0325	0.0325
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0014	0.0058	0.0058
Loa Loa (eye worm)	notch protein	0.0081	0.0835	0.2926
Echinococcus granulosus	lipoxygenase domain containing protein	0.0146	0.1588	0.1588
Schistosoma mansoni	septate junction protein	0.0081	0.0835	0.0835
Echinococcus multilocularis	protein jagged 1	0.0081	0.0835	0.0835
Brugia malayi	EGF-like domain containing protein	0.0081	0.0835	0.2931
Brugia malayi	Animal haem peroxidase family protein	0.0249	0.2794	1
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0835	0.2926
Echinococcus granulosus	protein jagged 2	0.0081	0.0835	0.0835
Echinococcus granulosus	protein jagged 1	0.0081	0.0835	0.0835
Onchocerca volvulus		0.0249	0.2794	1
Brugia malayi	hypothetical protein	0.0146	0.1588	0.565
Echinococcus granulosus	dnaJ subfamily B	0.0494	0.563	0.563
Echinococcus granulosus	Polycystic kidney disease protein	0.0146	0.1588	0.1588
Brugia malayi	hypothetical protein	0.0146	0.1588	0.565
Echinococcus multilocularis	fat cadherin tumor suppressor	0.0081	0.0835	0.0835
Brugia malayi	EGF-like domain containing protein	0.0081	0.0835	0.2931
Onchocerca volvulus	Peroxidase homolog	0.0249	0.2794	1
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0066	0.0662	0.7033
Brugia malayi	Muscle positioning protein 4	0.0081	0.0835	0.2931
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.0253	0.5
Loa Loa (eye worm)	hypothetical protein	0.0249	0.2794	1
Echinococcus granulosus	delta-like protein 1	0.0081	0.0835	0.0835
Leishmania major	hypothetical protein, conserved	0.003	0.0253	0.5
Brugia malayi	Calcium binding EGF domain containing protein	0.0081	0.0835	0.2931
Schistosoma mansoni	rab6-interacting	0.0146	0.1588	0.1588
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0074	0.0753	0.0753
Onchocerca volvulus		0.0081	0.0835	0.2138
Echinococcus multilocularis	RUN	0.0146	0.1588	0.1588
Echinococcus granulosus	RUN	0.0146	0.1588	0.1588
Schistosoma mansoni	hypothetical protein	0.0494	0.563	0.563
Echinococcus multilocularis	neurogenic locus notch protein	0.0081	0.0835	0.0835
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0871	1	1
Brugia malayi	hypothetical protein	0.003	0.0253	0.0831
Echinococcus granulosus	neurogenic locus notch protein	0.0081	0.0835	0.0835
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0011	0.0025	0.0025
Brugia malayi	GCC2 and GCC3 family protein	0.0081	0.0835	0.2931
Schistosoma mansoni	notch	0.0081	0.0835	0.0835
Loa Loa (eye worm)	hypothetical protein	0.0249	0.2794	1
Loa Loa (eye worm)	animal heme peroxidase	0.0249	0.2794	1
Schistosoma mansoni	hypothetical protein	0.0081	0.0835	0.0835
Plasmodium vivax	multidomain scavenger receptor, putative	0.0146	0.1588	1
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0835	0.2926
Onchocerca volvulus	Chorion peroxidase homolog	0.0249	0.2794	1
Echinococcus granulosus	protein jagged 1	0.0081	0.0835	0.0835
Echinococcus granulosus	protein jagged 2	0.0081	0.0835	0.0835
Echinococcus multilocularis	peroxidasin	0.0249	0.2794	0.2794
Schistosoma mansoni	hypothetical protein	0.0081	0.0835	0.0835
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0835	0.2926
Loa Loa (eye worm)	hypothetical protein	0.0249	0.2794	1
Brugia malayi	EGF-like domain containing protein	0.0081	0.0835	0.2931
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0835	0.2926
Schistosoma mansoni	hypothetical protein	0.0081	0.0835	0.0835
Loa Loa (eye worm)	hypothetical protein	0.0249	0.2794	1
Onchocerca volvulus	Putative cubilin	0.0081	0.0835	0.2138
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0835	0.2926
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0835	0.2926
Brugia malayi	Animal haem peroxidase family protein	0.0249	0.2794	1
Echinococcus multilocularis	neural cadherin	0.0081	0.0835	0.0835
Loa Loa (eye worm)	doublecortin family protein	0.0146	0.1588	0.5648
Loa Loa (eye worm)	animal heme peroxidase	0.0249	0.2794	1
Schistosoma mansoni	loxhd1	0.0146	0.1588	0.1588
Schistosoma mansoni	notch	0.0081	0.0835	0.0835
Echinococcus granulosus	cpg binding protein	0.0037	0.0325	0.0325
Schistosoma mansoni	Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)]	0.0081	0.0835	0.0835
Echinococcus multilocularis	neurogenic locus notch protein 4	0.0081	0.0835	0.0835
Schistosoma mansoni	cell polarity protein	0.0081	0.0835	0.0835
Onchocerca volvulus	Dual oxidase homolog	0.0249	0.2794	1
Loa Loa (eye worm)	hypothetical protein	0.0249	0.2794	1
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0835	0.2926
Brugia malayi	Blistered cuticle protein 3	0.0249	0.2794	1
Loa Loa (eye worm)	hypothetical protein	0.0249	0.2794	1
Schistosoma mansoni	lipoxygenase	0.0609	0.6961	0.6961
Toxoplasma gondii	EGF family domain-containing protein	0.0081	0.0835	1
Brugia malayi	EGF-like domain containing protein	0.0081	0.0835	0.2931
Plasmodium falciparum	LCCL domain-containing protein	0.0146	0.1588	1
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0146	0.1588	0.1588

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 100 uM	Inhibitory concentration against relaxation activity of DNA topoisomerase I by detecting the conversion of supercoiled pBR322 DNA to its relaxed form	ChEMBL.	15026047
IC50 (binding)	> 100 uM	Inhibitory concentration against relaxation activity of DNA topoisomerase I by detecting the conversion of supercoiled pBR322 DNA to its relaxed form	ChEMBL.	15026047
Potency (functional)	2.5119 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 17.7828 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	18.526 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	25.1189 uM	PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	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: CHEMBL45239
PubChem: 6620659

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 65727