TDR Targets

Basic information

Technical information

TDR Targets ID: 416366
Name: N-[4-nitro-2-[(4-phenylphenyl)methoxy]phenyl] methanesulfonamide
MW: 398.432 | Formula: C20H18N2O5S
H donors: 1 H acceptors: 4 LogP: 3.81 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: [O-][N+](=O)c1ccc(c(c1)OCc1ccc(cc1)c1ccccc1)NS(=O)(=O)C
InChi: 1S/C20H18N2O5S/c1-28(25,26)21-19-12-11-18(22(23)24)13-20(19)27-14-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-13,21H,14H2,1H3
InChiKey: WRDVXQIVQFNQTQ-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-[4-nitro-2-(4-phenylbenzyl)oxy-phenyl]methanesulfonamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	cytochrome P450, family 19, subfamily A, polypeptide 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trypanosoma cruzi	cytochrome P450, putative	cytochrome P450, family 19, subfamily A, polypeptide 1	503 aa	425 aa	18.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium ulcerans	dipeptidase	0.0274	0.0872	0.5
Mycobacterium ulcerans	methionine aminopeptidase MapB	0.0274	0.0872	0.5
Schistosoma mansoni	chromatin-specific transcription elongation factor 140 kDa subunit (M24 family)	0.0274	0.0872	0.0872
Loa Loa (eye worm)	initiation factor 2-associated protein	0.2211	1	1
Plasmodium vivax	methionine aminopeptidase 2, putative	0.2211	1	1
Echinococcus granulosus	potassium voltage gated channel subfamily A	0.1099	0.4761	0.4761
Schistosoma mansoni	methionyl aminopeptidase 2 (M24 family)	0.2211	1	1
Mycobacterium tuberculosis	Probable cytoplasmic peptidase PepQ	0.0274	0.0872	0.5
Treponema pallidum	methionine aminopeptidase (map)	0.0274	0.0872	0.5
Echinococcus granulosus	methionyl aminopeptidase 1 M24 family	0.0274	0.0872	0.0872
Schistosoma mansoni	proliferation-associated protein 2G4 38kDa (M24 family)	0.0274	0.0872	0.0872
Mycobacterium ulcerans	dipeptidase PepE	0.0274	0.0872	0.5
Echinococcus granulosus	xaa Pro dipeptidase	0.0274	0.0872	0.0872
Echinococcus granulosus	Xaa Pro aminopeptidase 3	0.0274	0.0872	0.0872
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.2211	1	1
Echinococcus granulosus	methionine aminopeptidase type I	0.0274	0.0872	0.0872
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.2211	1	1
Loa Loa (eye worm)	hypothetical protein	0.0274	0.0872	0.0872
Chlamydia trachomatis	aminopeptidase P	0.0274	0.0872	0.5
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.2211	1	1
Mycobacterium leprae	Probable cytoplasmic peptidase PepQ	0.0274	0.0872	0.5
Mycobacterium tuberculosis	Methionine aminopeptidase MapB (map) (peptidase M)	0.0274	0.0872	0.5
Leishmania major	methionine aminopeptidase 2, putative	0.2211	1	1
Mycobacterium ulcerans	aminopeptidase	0.0274	0.0872	0.5
Loa Loa (eye worm)	hypothetical protein	0.0274	0.0872	0.0872
Schistosoma mansoni	aminopeptidase P homologue (M24 family)	0.0274	0.0872	0.0872
Echinococcus granulosus	methionyl aminopeptidase 2	0.2211	1	1
Echinococcus multilocularis	methionyl aminopeptidase 1 (M24 family)	0.0274	0.0872	0.0872
Schistosoma mansoni	methionyl aminopeptidase 1 (M24 family)	0.0274	0.0872	0.0872
Echinococcus granulosus	potassium voltage gated channel protein	0.1099	0.4761	0.4761
Wolbachia endosymbiont of Brugia malayi	methionine aminopeptidase	0.0274	0.0872	0.5
Brugia malayi	Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit	0.1099	0.4761	0.4761
Echinococcus multilocularis	xaa pro aminopeptidase	0.0274	0.0872	0.0872
Plasmodium falciparum	methionine aminopeptidase 2	0.2211	1	1
Loa Loa (eye worm)	hypothetical protein	0.1099	0.4761	0.4761
Mycobacterium leprae	PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M)	0.0274	0.0872	0.5
Schistosoma mansoni	Xaa-Pro dipeptidase (M24 family)	0.0274	0.0872	0.0872
Chlamydia trachomatis	methionine aminopeptidase	0.0274	0.0872	0.5
Echinococcus multilocularis	methionyl aminopeptidase 2	0.2211	1	1
Trypanosoma brucei	metallo-peptidase, Clan MG, Family M24	0.2211	1	1
Echinococcus multilocularis	xaa Pro dipeptidase	0.0274	0.0872	0.0872
Echinococcus granulosus	tm gpcr rhodopsin	0.0587	0.2348	0.2348
Schistosoma mansoni	aminopeptidase P1 (M24 family)	0.0274	0.0872	0.0872
Brugia malayi	metallopeptidase family M24 containing protein	0.0274	0.0872	0.0872
Entamoeba histolytica	methionine aminopeptidase, putative	0.2211	1	1
Echinococcus multilocularis	FACT complex subunit SPT16	0.0274	0.0872	0.0872
Echinococcus granulosus	xaa pro aminopeptidase	0.0274	0.0872	0.0872
Onchocerca volvulus	Methionine aminopeptidase 2 homolog	0.2211	1	1
Trypanosoma cruzi	metallo-peptidase, Clan MG, Family M24	0.2211	1	1
Mycobacterium ulcerans	methionine aminopeptidase	0.0274	0.0872	0.5
Echinococcus granulosus	FACT complex subunit SPT16	0.0274	0.0872	0.0872
Mycobacterium leprae	PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP)	0.0274	0.0872	0.5
Wolbachia endosymbiont of Brugia malayi	Xaa-Pro aminopeptidase	0.0274	0.0872	0.5
Toxoplasma gondii	methionine aminopeptidase 2, putative	0.2211	1	1
Brugia malayi	metallopeptidase family M24 containing protein	0.0274	0.0872	0.0872
Schistosoma mansoni	voltage-gated potassium channel	0.1099	0.4761	0.4761
Mycobacterium tuberculosis	Methionine aminopeptidase MapA (map) (peptidase M) (MetAP)	0.0274	0.0872	0.5
Trypanosoma brucei	methionine aminopeptidase 2, putative	0.2211	1	1
Schistosoma mansoni	methionyl aminopeptidase 1 (M24 family)	0.0274	0.0872	0.0872
Echinococcus multilocularis	potassium voltage gated channel subfamily A	0.1051	0.4534	0.4534
Schistosoma mansoni	peptidase	0.0274	0.0872	0.0872
Echinococcus multilocularis	methionyl aminopeptidase 1 (M24 family)	0.0274	0.0872	0.0872
Echinococcus multilocularis	potassium voltage gated channel protein	0.1099	0.4761	0.4761
Mycobacterium ulcerans	cytoplasmic peptidase PepQ	0.0274	0.0872	0.5
Loa Loa (eye worm)	DNA-binding protein	0.0274	0.0872	0.0872
Treponema pallidum	aminopeptidase P	0.0274	0.0872	0.5
Loa Loa (eye worm)	metallopeptidase family M24 containing protein	0.0274	0.0872	0.0872
Echinococcus granulosus	xaa Pro dipeptidase	0.0274	0.0872	0.0872
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.2211	1	1
Schistosoma mansoni	proliferation-associated protein 2G4 38kDa (M24 family)	0.0274	0.0872	0.0872
Echinococcus multilocularis	Xaa Pro aminopeptidase 3	0.0274	0.0872	0.0872
Brugia malayi	Methionine aminopeptidase protein type I	0.0274	0.0872	0.0872
Brugia malayi	metallopeptidase family M24 containing protein	0.0274	0.0872	0.0872
Echinococcus multilocularis	xaa Pro dipeptidase	0.0274	0.0872	0.0872
Loa Loa (eye worm)	methionine aminopeptidase type I	0.0274	0.0872	0.0872
Echinococcus multilocularis	methionine aminopeptidase, type I	0.0274	0.0872	0.0872
Giardia lamblia	Methionine aminopeptidase	0.2211	1	1
Trypanosoma cruzi	metallo-peptidase, Clan MG, Family M24	0.2211	1	1
Echinococcus granulosus	Proliferation associated protein 2G4	0.0274	0.0872	0.0872
Brugia malayi	DNA-binding protein, 42 kDa containing protein	0.0274	0.0872	0.0872
Schistosoma mansoni	voltage-gated potassium channel	0.1099	0.4761	0.4761
Loa Loa (eye worm)	hypothetical protein	0.0274	0.0872	0.0872
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0587	0.2348	0.2348
Mycobacterium tuberculosis	Dipeptidase PepE	0.0274	0.0872	0.5
Echinococcus multilocularis	Proliferation associated protein 2G4	0.0274	0.0872	0.0872

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.85 uM	Inhibition of aromatase (unknown origin) in human SKBR3 cells by tritiated water release assay	ChEMBL.	18271519
IC50 (binding)	= 0.85 uM	Inhibition of aromatase (unknown origin) in human SKBR3 cells by tritiated water release assay	ChEMBL.	18271519
Inhibition (binding)	< 50 %	Inhibition of aromatase in JAR cells by tritiated water release assay at 15 uM	ChEMBL.	17315855
Inhibition (binding)	< 50 %	Inhibition of aromatase in JAR cells by tritiated water release assay at 15 uM	ChEMBL.	17315855

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: CHEMBL426541
PubChem: 16125062

Bibliographic References

2 literature references were collected for this gene.

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Detailed information for compound 416366