TDR Targets

Basic information

Technical information

TDR Targets ID: 1623156
Name: 1-(4-methoxyphenyl)sulfonyl-2-nitrobenzene
MW: 293.295 | Formula: C13H11NO5S
H donors: 0 H acceptors: 4 LogP: 2.52 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChi: 1S/C13H11NO5S/c1-19-10-6-8-11(9-7-10)20(17,18)13-5-3-2-4-12(13)14(15)16/h2-9H,1H3
InChiKey: DKABUUUQBRVEAB-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

1-(4-methoxyphenyl)sulfonyl-2-nitro-benzene
2-Nitrophenyl 4-methoxyphenyl sulfone
2NO2Ph-SO2-4MeOPh
AIDS-005740
AIDS005740
NCI60_007287
AIDS-030655
AIDS030655
Benzene, 1-[(4-methoxyphenyl)sulfonyl]-2-nitro-
NSC624234

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
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0504	0.4651	0.4651
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0741	0.7631	0.7487
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0315	0.2272	0.1803
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0692	0.7021	0.7021
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0187	0.0651	0.0651
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.02	0.0823	0.039
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0929	1	1
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0315	0.2272	0.2272
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0504	0.4651	0.4651
Trichomonas vaginalis	PIKK family atypical protein kinase	0.074	0.7621	0.7621
Trypanosoma cruzi	target of rapamycin kinase 3	0.0741	0.7631	0.7487
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0256	0.1522	0.1522
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0929	1	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.018	0.0572	0.0572
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0929	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0794	0.83	0.83
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.018	0.0572	0.0572
Entamoeba histolytica	hypothetical protein	0.018	0.0572	0.0432
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0929	1	1
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0442	0.3872	0.35
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0315	0.2272	0.1803
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0315	0.2272	0.2272
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.018	0.0572	0.0572
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0429	0.3699	0.3699
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0929	1	1
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0929	1	1
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.018	0.0572	0.0432
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0216	0.1017	0.0884
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0315	0.2272	0.2272
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0315	0.2272	0.2272
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.018	0.0572	0.0572
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0256	0.1522	0.1007
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0256	0.1522	0.1522
Trichomonas vaginalis	PIKK family atypical protein kinase	0.074	0.7621	0.7621
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0692	0.7021	0.7021
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0429	0.3699	0.3699
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0194	0.0748	0.0748
Loa Loa (eye worm)	hypothetical protein	0.0187	0.0651	0.0651
Entamoeba histolytica	hypothetical protein	0.0216	0.1017	0.0884
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0929	1	1
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0315	0.2272	0.2272
Trichomonas vaginalis	PIKK family atypical protein kinase	0.074	0.7621	0.7621
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0929	1	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0187	0.0651	0.0651
Loa Loa (eye worm)	hypothetical protein	0.018	0.0572	0.0572
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0389	0.3202	0.279
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0256	0.1522	0.1522
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0315	0.2272	0.2272
Trichomonas vaginalis	conserved hypothetical protein	0.02	0.0823	0.0823
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0552	0.5252	0.5252
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.018	0.0572	0.0572
Loa Loa (eye worm)	phosphatidylinositol 3	0.0389	0.3194	0.3194
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0552	0.5252	0.5252
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0504	0.4651	0.4651
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0741	0.7631	0.6934
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0315	0.2272	0.2272
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0929	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.018	0.0572	0.0572
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0429	0.3699	0.3699
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0929	1	1
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0315	0.2272	0.1803
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0256	0.1522	0.1396
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0929	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0692	0.7021	0.7021
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0173	0.0477	0.0477
Loa Loa (eye worm)	hypothetical protein	0.0188	0.0669	0.0669
Entamoeba histolytica	protein kinase rad3, putative	0.018	0.0572	0.0432
Echinococcus multilocularis	serine protein kinase ATM	0.018	0.0572	0.0572
Schistosoma mansoni	fkbp-rapamycin associated protein	0.018	0.0572	0.0572
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0194	0.0748	0.0748
Trichomonas vaginalis	PIKK family atypical protein kinase	0.074	0.7621	0.7621
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0692	0.7021	0.7021
Giardia lamblia	GTOR	0.0929	1	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0315	0.2272	0.1803
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0557	0.5321	0.5321
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0692	0.7021	0.7021
Trichomonas vaginalis	PIKK family atypical protein kinase	0.018	0.0572	0.0572
Loa Loa (eye worm)	phosphatidylinositol 3	0.0929	1	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0256	0.1522	0.1007
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0557	0.5321	0.5321
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0315	0.2272	0.2272
Loa Loa (eye worm)	phosphatidylinositol 3	0.0315	0.2272	0.2272
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0504	0.4642	0.4642
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0929	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.018	0.0572	0.0572
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0557	0.5321	0.5321
Loa Loa (eye worm)	hypothetical protein	0.02	0.0823	0.0823
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0256	0.1522	0.1522
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0187	0.0651	0.0651
Echinococcus granulosus	serine protein kinase ATM	0.018	0.0572	0.0572
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0254	0.1493	0.1493
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0504	0.4651	0.4651
Trichomonas vaginalis	PIKK family atypical protein kinase	0.074	0.7621	0.7621
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0692	0.7021	0.7021
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0692	0.7021	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0504	0.4642	0.4642
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0692	0.7021	0.7021
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0605	0.5921	0.5921
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0929	1	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0929	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0625	0.6172	0.6172
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.019	0.0699	0.0561
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0315	0.2272	0.2272
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0504	0.4642	0.4642

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-4.255	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.187	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.108	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.091	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.065	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.005	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	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: CHEMBL1968880

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1623156