TDR Targets

Basic information

Technical information

TDR Targets ID: 416831
Name: N-(4-nitro-2-phenylmethoxyphenyl)methanesulfo namide
MW: 322.336 | Formula: C14H14N2O5S
H donors: 1 H acceptors: 4 LogP: 2.18 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: [O-][N+](=O)c1ccc(c(c1)OCc1ccccc1)NS(=O)(=O)C
InChi: 1S/C14H14N2O5S/c1-22(19,20)15-13-8-7-12(16(17)18)9-14(13)21-10-11-5-3-2-4-6-11/h2-9,15H,10H2,1H3
InChiKey: XDQFGDRBMTXPFY-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

N-(2-benzyloxy-4-nitro-phenyl)methanesulfonamide
N-(2-benzyloxy-4-nitrophenyl)methanesulfonamide
N-(4-nitro-2-phenylmethoxy-phenyl)methanesulfonamide
N-(2-benzoxy-4-nitro-phenyl)methanesulfonamide
N-[4-nitro-2-(phenylmethoxy)phenyl]methanesulfonamide
N-[2-(benzyloxy)-4-nitro-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
Brugia malayi	Probable calcium-transporting ATPase KIAA0703	0.0022	0.0048	0.014
Plasmodium vivax	P-type ATPase4, putative	0.0034	0.0171	0.5
Echinococcus granulosus	nervana 2	0.0175	0.158	0.4745
Mycobacterium tuberculosis	Probable isocitrate lyase AceAa [first part] (isocitrase) (isocitratase) (Icl)	0.0788	0.7694	1
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0175	0.158	0.4745
Mycobacterium ulcerans	metal cation transporter p-type ATPase a	0.0086	0.0692	0.0881
Schistosoma mansoni	ATPase	0.0031	0.014	0.0439
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0175	0.158	0.4745
Toxoplasma gondii	P-type ATPase4, putative	0.0034	0.0171	1
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	0.0175	0.158	0.4975
Mycobacterium ulcerans	isocitrate lyase AceAb	0.0788	0.7694	1
Trichomonas vaginalis	cdc25b, putative	0.0152	0.1349	0.1226
Trichomonas vaginalis	STE family protein kinase	0.023	0.2131	0.2019
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0335	0.3175	1
Mycobacterium ulcerans	metal cation-transporting p-type ATPase F, CtpF	0.0034	0.0171	0.0201
Entamoeba histolytica	rodhanase-like domain containing protein	0.0152	0.1349	0.1346
Schistosoma mansoni	plasma membrane calcium-transporting atpase	0.0034	0.0171	0.0538
Echinococcus granulosus	Ca2 transporting ATPase plasma membrane	0.0034	0.0171	0.0103
Onchocerca volvulus		0.0175	0.158	1
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0525	0.1644
Trypanosoma cruzi	Calcium ATPase SERCA-like	0.0031	0.014	0.0441
Schistosoma mansoni	ATPase	0.0031	0.014	0.0439
Brugia malayi	Rhodanese-like domain containing protein	0.0152	0.1349	0.4242
Echinococcus granulosus	nervana 2	0.0175	0.158	0.4745
Giardia lamblia	Kinase, STE STE20	0.023	0.2131	1
Brugia malayi	Sodium/potassium-transporting ATPase alpha chain, putative	0.0077	0.06	0.1883
Loa Loa (eye worm)	hypothetical protein	0.0089	0.0724	0.2272
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0145	0.1278	0.3749
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	0.0175	0.158	0.4975
Echinococcus granulosus	nervana 2	0.0145	0.1278	0.3749
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0042	0.025	0.0363
Echinococcus granulosus	dual specificity mitogen activated protein	0.023	0.2131	0.6559
Trichomonas vaginalis	mitotic inducer phosphatase CDC25, putative	0.0152	0.1349	0.1226
Trypanosoma brucei	vacuolar-type Ca2+-ATPase, putative	0.0031	0.014	0.0441
Echinococcus multilocularis	nervana 2	0.0175	0.158	0.4745
Leishmania major	calcium-transporting ATPase, putative	0.0034	0.0171	0.0158
Leishmania major	P-type ATPase, putative	0.0034	0.0171	0.0158
Loa Loa (eye worm)	hypothetical protein	0.014	0.123	0.3868
Echinococcus multilocularis	sodium:potassium transporting ATPase subunit	0.0175	0.158	0.4745
Mycobacterium tuberculosis	Isocitrate lyase Icl (isocitrase) (isocitratase)	0.0788	0.7694	1
Trichomonas vaginalis	m-phase inducer phosphatase, putative	0.0152	0.1349	0.1226
Loa Loa (eye worm)	hypothetical protein	0.0031	0.014	0.043
Toxoplasma gondii	plasma membrane-type Ca(2+)-ATPase A1 PMCAA1	0.0034	0.0171	1
Schistosoma mansoni	protein kinase	0.023	0.2131	0.671
Giardia lamblia	Potassium-transporting ATPase alpha chain 1	0.0089	0.0724	0.2934
Echinococcus multilocularis	plasma membrane calcium transporting ATPase	0.0034	0.0171	0.0103
Echinococcus multilocularis	nervana 2	0.0145	0.1278	0.3749
Schistosoma mansoni	transmemberane protein	0.0175	0.158	0.4975
Schistosoma mansoni	protein tyrosine phosphatase non-receptor type nt1	0.0335	0.3175	1
Echinococcus multilocularis	m phase inducer phosphatase(cdc25)	0.0152	0.1349	0.3983
Echinococcus granulosus	nervana 2	0.0145	0.1278	0.3749
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0145	0.1278	0.3749
Mycobacterium leprae	PROBABLE ISOCITRATE LYASE AceA (ISOCITRASE) (ISOCITRATASE) (ICL)	0.0788	0.7694	1
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0034	0.0171	0.0032
Brugia malayi	Dual specificity mitogen-activated protein kinase kinase mek-2	0.023	0.2131	0.6707
Loa Loa (eye worm)	hypothetical protein	0.014	0.123	0.3868
Trypanosoma brucei	calcium motive p-type ATPase, putative	0.0034	0.0171	0.0592
Brugia malayi	Na,K-ATPase alpha subunit	0.0089	0.0724	0.2272
Onchocerca volvulus		0.0145	0.1278	0.6596
Brugia malayi	Rhodanese-like domain containing protein	0.0152	0.1349	0.4242
Echinococcus granulosus	Na:K ATPase alpha subunit	0.0089	0.0724	0.1924
Loa Loa (eye worm)	hypothetical protein	0.0175	0.158	0.4971
Loa Loa (eye worm)	hypothetical protein	0.0175	0.158	0.4971
Brugia malayi	Membrane calcium atpase protein 3	0.0034	0.0171	0.0529
Schistosoma mansoni	Na+/K+ transporting ATPase subunit alpha	0.0089	0.0724	0.2279
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0175	0.158	0.4745
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0042	0.025	0.0363
Trichomonas vaginalis	cdc25b, putative	0.0152	0.1349	0.1226
Schistosoma mansoni	calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump)	0.0034	0.0171	0.0538
Trypanosoma cruzi	calcium motive p-type ATPase, putative	0.0034	0.0171	0.0592
Onchocerca volvulus		0.0152	0.1349	0.7395
Echinococcus granulosus	calcium transporting ATPase type 2C member	0.0034	0.0171	0.0103
Leishmania major	calcium motive p-type ATPase, putative	0.0034	0.0171	0.0158
Mycobacterium leprae	Isocitrate lyase	0.037	0.3517	0.4138
Echinococcus multilocularis	dual specificity mitogen activated protein	0.023	0.2131	0.6559
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0335	0.3175	1
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0175	0.158	0.4745
Echinococcus multilocularis	calcium transporting atpase	0.0034	0.0171	0.0103
Echinococcus granulosus	m phase inducer phosphatasecdc25	0.0152	0.1349	0.3983
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	0.0145	0.1278	0.4024
Loa Loa (eye worm)	hypothetical protein	0.0152	0.1349	0.4242
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0335	0.3175	1
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0034	0.0171	0.0032
Loa Loa (eye worm)	hypothetical protein	0.006	0.0429	0.1344
Echinococcus granulosus	plasma membrane calcium transporting ATPase	0.0034	0.0171	0.0103
Echinococcus multilocularis	nervana 2	0.0145	0.1278	0.3749
Schistosoma mansoni	lipoxygenase	0.0042	0.025	0.0786
Schistosoma mansoni	calcium-transporting atpase 2 (atpase 2)	0.0034	0.0171	0.0538
Trypanosoma brucei	vacuolar-type Ca2+-ATPase 2	0.0031	0.014	0.0441
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0335	0.3175	1
Brugia malayi	Calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type	0.0034	0.0171	0.0529
Echinococcus granulosus	plasma membrane calcium transporting ATPase 2	0.0034	0.0171	0.0103
Entamoeba histolytica	Plasma membrane calcium-transporting ATPase, putative	0.0031	0.014	0.0136
Trichomonas vaginalis	STE family protein kinase	0.023	0.2131	0.2019
Trypanosoma brucei	mitogen-activated protein kinase kinase 5	0.023	0.2131	1
Schistosoma mansoni	sodium / potassium ATPase beta chain	0.0145	0.1278	0.4024
Schistosoma mansoni	plasma membrane calcium-transporting atpase	0.0034	0.0171	0.0538
Entamoeba histolytica	rodhanase-like domain containing protein	0.0152	0.1349	0.1346
Trypanosoma cruzi	plasma membrane Ca2+ ATPase	0.0031	0.014	0.0441
Schistosoma mansoni	calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump)	0.0034	0.0171	0.0538
Echinococcus granulosus	calcium transporting atpase	0.0034	0.0171	0.0103
Entamoeba histolytica	Plasma membrane calcium-transporting ATPase, putative	0.0031	0.014	0.0136
Entamoeba histolytica	rodhanase-like domain containing protein	0.0152	0.1349	0.1346
Entamoeba histolytica	Plasma membrane calcium-transporting ATPase, putative	0.0031	0.014	0.0136
Loa Loa (eye worm)	calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type	0.0022	0.0048	0.014
Plasmodium falciparum	non-SERCA-type Ca2+ -transporting P-ATPase	0.0034	0.0171	0.5
Schistosoma mansoni	m-phase inducer phosphatase(cdc25)	0.0152	0.1349	0.4247
Toxoplasma gondii	sarco/endoplasmic reticulum Ca2+-ATPase	0.0034	0.0171	1
Trichomonas vaginalis	STE family protein kinase	0.023	0.2131	0.2019
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0385	0.1203
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0048	0.014
Trichomonas vaginalis	pps1 dual specificty phosphatase, putative	0.1019	1	1
Loa Loa (eye worm)	hypothetical protein	0.0152	0.1349	0.4242
Trypanosoma cruzi	calcium motive p-type ATPase, putative	0.0034	0.0171	0.0592
Loa Loa (eye worm)	sodium/potassium-transporting ATPase subunit alpha	0.0077	0.06	0.1883
Mycobacterium ulcerans	isocitrate lyase Icl	0.0788	0.7694	1
Entamoeba histolytica	calcium-transporting P-type ATPase, putative	0.0034	0.0171	0.0168
Onchocerca volvulus		0.0152	0.1349	0.7395
Mycobacterium tuberculosis	Probable isocitrate lyase AceAb [second part] (isocitrase) (isocitratase) (Icl)	0.0788	0.7694	1
Trichomonas vaginalis	mitotic inducer phosphatase CDC25, putative	0.0152	0.1349	0.1226
Echinococcus multilocularis	Tetracycline resistance leader peptide, TetL	0.0034	0.0171	0.0103
Trypanosoma cruzi	mitogen-activated protein kinase kinase 5	0.023	0.2131	1
Schistosoma mansoni	na+/k+ atpase alpha subunit	0.0089	0.0724	0.2279
Trichomonas vaginalis	cdc25c, putative	0.0152	0.1349	0.1226
Echinococcus multilocularis	calcium transporting ATPase type 2C member	0.0034	0.0171	0.0103
Echinococcus multilocularis	nervana 2	0.0175	0.158	0.4745
Echinococcus multilocularis	Ca2+ transporting ATPase plasma membrane	0.0034	0.0171	0.0103
Plasmodium vivax	calcium-transporting ATPase, putative	0.0034	0.0171	0.5
Onchocerca volvulus		0.0152	0.1349	0.7395
Echinococcus granulosus	sodium:potassium transporting ATPase subunit	0.0175	0.158	0.4745
Leishmania major	mitogen-activated protein kinase kinase 5, putative;with=GeneDB:LmxM36.0860	0.023	0.2131	1
Entamoeba histolytica	plasma membrane calcium ion-transporting ATPase, putative	0.002	0.0031	0.0028
Loa Loa (eye worm)	STE/STE7/MEK1 protein kinase	0.023	0.2131	0.6707
Loa Loa (eye worm)	Na,K-ATPase alpha subunit	0.0089	0.0724	0.2272
Echinococcus multilocularis	Na+:K+ ATPase alpha subunit	0.0089	0.0724	0.1924
Onchocerca volvulus		0.0152	0.1349	0.7395
Trichomonas vaginalis	mitotic inducer phosphatase CDC25, putative	0.0152	0.1349	0.1226
Brugia malayi	E1-E2 ATPase family protein	0.002	0.0031	0.0088
Trypanosoma brucei	vacuolar-type Ca2+-ATPase 1	0.0031	0.014	0.0441
Plasmodium falciparum	calcium-transporting ATPase	0.0034	0.0171	0.5
Trichomonas vaginalis	m-phase inducer phosphatase, putative	0.0152	0.1349	0.1226
Trypanosoma cruzi	plasma membrane Ca2+ ATPase	0.0031	0.014	0.0441
Trypanosoma brucei	calcium-translocating P-type ATPase	0.0034	0.0171	0.0592

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2.14 uM	Inhibition of aromatase (unknown origin) in human SKBR3 cells by tritiated water release assay	ChEMBL.	18271519
IC50 (binding)	= 2.14 uM	Inhibition of aromatase (unknown origin) in human SKBR3 cells by tritiated water release assay	ChEMBL.	18271519
Inhibition (binding)	> 50 %	Inhibition of aromatase in SK-BR-3 cells by tritiated water release assay at 2.5 uM	ChEMBL.	17315855
Inhibition (binding)	> 50 %	Inhibition of aromatase in SK-BR-3 cells by tritiated water release assay at 2.5 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: CHEMBL223108
PubChem: 16125122

Bibliographic References

2 literature references were 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 416831