TDR Targets

Basic information

Technical information

TDR Targets ID: 1433546
Name: 2-[(3,4-dimethoxyphenyl)sulfonyl-(4-methoxyph enyl)amino]-N-(4-methoxyphenyl)acetamide
MW: 486.537 | Formula: C24H26N2O7S
H donors: 1 H acceptors: 3 LogP: 3.42 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)N(S(=O)(=O)c1ccc(c(c1)OC)OC)CC(=O)Nc1ccc(cc1)OC
InChi: 1S/C24H26N2O7S/c1-30-19-9-5-17(6-10-19)25-24(27)16-26(18-7-11-20(31-2)12-8-18)34(28,29)21-13-14-22(32-3)23(15-21)33-4/h5-15H,16H2,1-4H3,(H,25,27)
InChiKey: ALQMEBPIJXBLHG-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-[(3,4-dimethoxyphenyl)sulfonyl-(4-methoxyphenyl)amino]-N-(4-methoxyphenyl)ethanamide
Oprea1_296359
Oprea1_448563
BAS 00602597
ZINC00861957

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
Echinococcus granulosus	aldehyde reductase	0.014	0.3081	0.5165
Onchocerca volvulus		0.0154	0.3758	0.5371
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0198	0.5966	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0198	0.5966	1
Loa Loa (eye worm)	ctsf protein	0.0154	0.3758	0.5371
Echinococcus multilocularis	cysteine protease	0.0154	0.3758	0.6299
Onchocerca volvulus		0.0198	0.5966	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0154	0.3758	0.6299
Entamoeba histolytica	cysteine proteinase, putative	0.0154	0.3758	0.6299
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0154	0.3758	0.6299
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0154	0.3758	0.6299
Loa Loa (eye worm)	cysteine protease	0.0154	0.3758	0.5371
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0154	0.3758	0.6299
Trichomonas vaginalis	aldo-keto reductase, putative	0.0198	0.5966	1
Entamoeba histolytica	cysteine proteinase, putative	0.0154	0.3758	0.6299
Entamoeba histolytica	aldose reductase, putative	0.0198	0.5966	1
Trypanosoma cruzi	aldo/keto reductase, putative	0.0198	0.5966	1
Onchocerca volvulus		0.0154	0.3758	0.5371
Echinococcus granulosus	cathepsin l1	0.0154	0.3758	0.6299
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0103	0.1196	0.2004
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0198	0.5966	1
Entamoeba histolytica	aldose reductase, putative	0.0198	0.5966	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0198	0.5966	1
Onchocerca volvulus		0.0198	0.5966	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0154	0.3758	0.6299
Trypanosoma cruzi	cruzipain precursor, putative	0.0154	0.3758	0.6299
Trichomonas vaginalis	aldo-keto reductase, putative	0.0198	0.5966	1
Onchocerca volvulus		0.0198	0.5966	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0198	0.5966	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0154	0.3758	0.6299
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0154	0.3758	0.6299
Giardia lamblia	Aldose reductase	0.0198	0.5966	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0154	0.3758	0.6299
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0198	0.5966	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0154	0.3758	1
Loa Loa (eye worm)	oxidoreductase	0.0198	0.5966	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0103	0.1196	0.2004
Trypanosoma brucei	prostaglandin f synthase	0.0198	0.5966	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0154	0.3758	0.6299
Schistosoma mansoni	cathepsin F (C01 family)	0.0154	0.3758	0.6299
Schistosoma mansoni	cathepsin F (C01 family)	0.0103	0.1196	0.2004
Loa Loa (eye worm)	oxidoreductase	0.0198	0.5966	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0198	0.5966	1
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0198	0.5966	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0154	0.3758	0.6299
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0198	0.5966	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0198	0.5966	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0154	0.3758	0.6299
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0154	0.3758	0.6299
Onchocerca volvulus		0.0154	0.3758	0.5371
Echinococcus multilocularis	aldehyde reductase	0.014	0.3081	0.5165
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0198	0.5966	1
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0198	0.5966	1
Brugia malayi	Cathepsin L-like precursor	0.0154	0.3758	0.6299
Schistosoma mansoni	pol-related	0.0198	0.5966	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0198	0.5966	1
Echinococcus granulosus	aldo keto reductase	0.0198	0.5966	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0154	0.3758	0.6299
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0198	0.5966	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0103	0.1196	0.2004
Echinococcus multilocularis	aldo keto reductase	0.0198	0.5966	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0198	0.5966	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0198	0.5966	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0154	0.3758	0.6299
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0198	0.5966	1
Brugia malayi	Cathepsin L-like precursor	0.0154	0.3758	0.6299
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0154	0.3758	0.6299
Trichomonas vaginalis	aldo-keto reductase, putative	0.0198	0.5966	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0198	0.5966	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0154	0.3758	0.6299
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0154	0.3758	0.6299
Loa Loa (eye worm)	oxidoreductase	0.0198	0.5966	1
Entamoeba histolytica	cysteine protease, putative	0.0154	0.3758	0.6299
Echinococcus granulosus	aldo keto reductase	0.0198	0.5966	1
Onchocerca volvulus	Cathepsin L homolog	0.0154	0.3758	0.5371
Echinococcus multilocularis	aldo keto reductase	0.0198	0.5966	1
Loa Loa (eye worm)	oxidoreductase	0.0198	0.5966	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0154	0.3758	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0154	0.3758	0.6299
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0154	0.3758	0.5371
Loa Loa (eye worm)	oxidoreductase	0.0198	0.5966	1
Onchocerca volvulus		0.0198	0.5966	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0154	0.3758	0.6299
Onchocerca volvulus	Cathepsin L homolog	0.0154	0.3758	0.5371
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0154	0.3758	0.6299
Giardia lamblia	Aldose reductase	0.0198	0.5966	0.5
Trypanosoma brucei	aldo-keto reductase, putative	0.0198	0.5966	1
Trypanosoma cruzi	aldo-keto reductase	0.0198	0.5966	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0154	0.3758	0.6299
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0154	0.3758	0.5371
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0154	0.3758	0.6299
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0198	0.5966	1
Plasmodium vivax	vivapain-2	0.0154	0.3758	1
Onchocerca volvulus		0.0154	0.3758	0.5371
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0198	0.5966	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0154	0.3758	0.6299
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0198	0.5966	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0198	0.5966	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0198	0.5966	1
Brugia malayi	Papain family cysteine protease containing protein	0.0154	0.3758	0.6299
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0198	0.5966	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0154	0.3758	0.6299
Echinococcus multilocularis	cathepsin L cysteine protease	0.0154	0.3758	0.6299
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0154	0.3758	0.6299
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0154	0.3758	0.6299
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0154	0.3758	0.6299
Trichomonas vaginalis	aldo-keto reductase, putative	0.0198	0.5966	1
Mycobacterium ulcerans	oxidoreductase	0.0198	0.5966	0.5
Loa Loa (eye worm)	fibroinase	0.0154	0.3758	0.5371
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0154	0.3758	0.6299
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0154	0.3758	0.6299
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0198	0.5966	1
Brugia malayi	Cathepsin L-like precursor	0.0103	0.1196	0.2004
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0154	0.3758	0.6299
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0198	0.5966	1
Onchocerca volvulus		0.0154	0.3758	0.5371
Plasmodium vivax	vivapain-2	0.0154	0.3758	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0154	0.3758	0.6299
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0154	0.3758	0.6299
Trichomonas vaginalis	aldo/keto reductase, putative	0.0198	0.5966	1
Schistosoma mansoni	aldo-keto reductase	0.0198	0.5966	1
Loa Loa (eye worm)	hypothetical protein	0.0154	0.3758	0.5371
Trypanosoma cruzi	cysteine peptidase, putative	0.0154	0.3758	0.6299
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0154	0.3758	0.6299
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0154	0.3758	1
Echinococcus granulosus	aldo keto reductase	0.0198	0.5966	1
Brugia malayi	Cathepsin L-like precursor	0.0103	0.1196	0.2004
Onchocerca volvulus		0.0198	0.5966	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0154	0.3758	0.6299
Onchocerca volvulus	Cathepsin F homolog	0.0154	0.3758	0.5371
Trichomonas vaginalis	aldo-keto reductase, putative	0.0198	0.5966	1
Entamoeba histolytica	aldose reductase, putative	0.0198	0.5966	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0198	0.5966	1
Brugia malayi	Cathepsin L-like precursor	0.0154	0.3758	0.6299
Echinococcus multilocularis	aldo keto reductase	0.0198	0.5966	1
Brugia malayi	cathepsin L-like precursor	0.0103	0.1196	0.2004
Trichomonas vaginalis	aldo-keto reductase, putative	0.0198	0.5966	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0198	0.5966	1
Leishmania major	aldo-keto reductase-like protein	0.0198	0.5966	1
Brugia malayi	Cathepsin L-like precursor	0.0154	0.3758	0.6299
Leishmania major	prostaglandin f synthase, putative	0.0198	0.5966	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0154	0.3758	0.6299
Echinococcus multilocularis	aldo keto reductase	0.0198	0.5966	1
Brugia malayi	Cathepsin L-like precursor	0.0154	0.3758	0.6299
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0154	0.3758	0.6299
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0198	0.5966	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0198	0.5966	1
Onchocerca volvulus		0.0154	0.3758	0.5371
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0198	0.5966	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0154	0.3758	0.6299
Toxoplasma gondii	aldose reductase, putative	0.0198	0.5966	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0154	0.3758	0.6299
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0154	0.3758	0.6299
Onchocerca volvulus		0.0198	0.5966	1
Echinococcus granulosus	hypothetical protein	0.0198	0.5966	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0154	0.3758	0.6299
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0198	0.5966	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0154	0.3758	0.6299
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0198	0.5966	1
Brugia malayi	Cathepsin L-like precursor	0.0154	0.3758	0.6299
Onchocerca volvulus		0.0154	0.3758	0.5371
Schistosoma mansoni	cathepsin F (C01 family)	0.0154	0.3758	0.6299
Echinococcus granulosus	cathepsin l1	0.0103	0.1196	0.2004
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0198	0.5966	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0198	0.5966	1
Schistosoma mansoni	aldo-keto reductase	0.0198	0.5966	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0198	0.5966	1
Loa Loa (eye worm)	hypothetical protein	0.0198	0.5966	1
Echinococcus multilocularis	cysteine protease	0.0154	0.3758	0.6299
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0154	0.3758	0.6299
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0198	0.5966	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0154	0.3758	0.6299
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0198	0.5966	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0103	0.1196	0.2004
Echinococcus multilocularis	cathepsin L cysteine protease	0.0154	0.3758	0.6299
Entamoeba histolytica	cysteine proteinase, putative	0.0103	0.1196	0.2004

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 0.7079 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)	0.9285 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)	= 22.3872 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)	29.0929 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (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: CHEMBL1581687

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 1433546