TDR Targets

Basic information

Technical information

TDR Targets ID: 424367
Name: 4-heptoxy-3-nitrobenzoate
MW: 280.296 | Formula: C14H18NO5-
H donors: 0 H acceptors: 4 LogP: 4.77 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCCCOc1ccc(cc1[N+](=O)[O-])C(=O)[O-]
InChi: 1S/C14H19NO5/c1-2-3-4-5-6-9-20-13-8-7-11(14(16)17)10-12(13)15(18)19/h7-8,10H,2-6,9H2,1H3,(H,16,17)/p-1
InChiKey: VARRQJYVGSIUHU-UHFFFAOYSA-M

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-heptoxy-3-nitro-benzoate

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	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.0296	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0054	0.0296	1
Leishmania major	cathepsin L-like protease	0.0205	0.2093	1
Echinococcus granulosus	cathepsin l1	0.0036	0.0085	0.0174
Onchocerca volvulus		0.0062	0.0396	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0054	0.0296	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0036	0.0085	0.0295
Entamoeba histolytica	cysteine protease, putative	0.0054	0.0296	1
Onchocerca volvulus		0.0054	0.0296	0.6797
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0054	0.0296	0.5
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.0398	0.3482
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.0296	1
Entamoeba histolytica	cysteine proteinase, putative	0.0054	0.0296	1
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0033	0.0053	0.0462
Leishmania major	cathepsin L-like protease	0.0205	0.2093	1
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.0398	0.3167
Brugia malayi	Cathepsin L-like precursor	0.0054	0.0296	0.2236
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0054	0.0296	1
Loa Loa (eye worm)	intermediate filament protein	0.0062	0.0396	0.3467
Echinococcus granulosus	lamin dm0	0.0062	0.0396	0.0932
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0187	0.1882	0.8824
Brugia malayi	Cathepsin L-like precursor	0.0054	0.0296	0.2236
Brugia malayi	Cathepsin L-like precursor	0.0036	0.0085	0.0295
Brugia malayi	Cathepsin L-like precursor	0.0054	0.0296	0.2236
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.0296	1
Leishmania major	cathepsin L-like protease	0.0205	0.2093	1
Brugia malayi	Cathepsin L-like precursor	0.0054	0.0296	0.2236
Schistosoma mansoni	cathepsin F (C01 family)	0.0054	0.0296	0.6758
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0054	0.0296	0.2594
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0054	0.0296	1
Loa Loa (eye worm)	ctsf protein	0.0054	0.0296	0.2594
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.0296	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0054	0.0296	0.5
Schistosoma mansoni	lamin	0.0062	0.0396	0.9943
Echinococcus multilocularis	cysteine protease	0.0054	0.0296	0.0689
Loa Loa (eye worm)	hypothetical protein	0.003	0.0014	0.0118
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.0296	1
Onchocerca volvulus		0.0054	0.0296	0.6797
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0296	0.2594
Echinococcus multilocularis	cathepsin L cysteine protease	0.0054	0.0296	0.0689
Trypanosoma cruzi	major cysteine proteinase, putative	0.0161	0.1572	0.7098
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.0296	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.031	0.2714
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.0296	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0062	0.0396	0.3467
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0054	0.0296	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.0125	0.1142	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0205	0.2093	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.0296	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0054	0.0296	0.2594
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0054	0.0296	0.0689
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0396	0.3467
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0054	0.0296	1
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0382	0.3348
Onchocerca volvulus	Cathepsin L homolog	0.0054	0.0296	0.6797
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0054	0.0296	0.0689
Echinococcus multilocularis	cysteine protease	0.0054	0.0296	0.0689
Brugia malayi	intermediate filament protein	0.0062	0.0396	0.315
Echinococcus granulosus	cathepsin l1	0.0054	0.0296	0.0689
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0054	0.0296	1
Brugia malayi	Cathepsin L-like precursor	0.0054	0.0296	0.2236
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0054	0.0296	0.0689
Brugia malayi	TAR-binding protein	0.0062	0.0398	0.3167
Schistosoma mansoni	lamin	0.0062	0.0396	0.9943
Onchocerca volvulus		0.0054	0.0296	0.6797
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0398	1
Schistosoma mansoni	intermediate filament proteins	0.0062	0.0396	0.9943
Loa Loa (eye worm)	cysteine protease	0.0054	0.0296	0.2594
Mycobacterium tuberculosis	Class a beta-lactamase BlaC	0.0822	0.9412	1
Onchocerca volvulus		0.0054	0.0296	0.6797
Brugia malayi	RNA binding protein	0.0062	0.0398	0.3167
Echinococcus multilocularis	lamin	0.0062	0.0396	0.0932
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0398	1
Onchocerca volvulus		0.0062	0.0396	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0085	0.0743
Echinococcus multilocularis	tumor protein p63	0.0376	0.4119	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0085	0.0743
Plasmodium vivax	vivapain-2	0.0054	0.0296	0.5
Onchocerca volvulus		0.0054	0.0296	0.6797
Onchocerca volvulus		0.0054	0.0296	0.6797
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.0296	1
Onchocerca volvulus		0.0054	0.0296	0.6797
Echinococcus multilocularis	cathepsin L cysteine protease	0.0054	0.0296	0.0689
Brugia malayi	cathepsin L-like precursor	0.0036	0.0085	0.0295
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.0296	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0085	0.0743
Echinococcus multilocularis	lamin dm0	0.0062	0.0396	0.0932
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.0296	1
Loa Loa (eye worm)	RNA binding protein	0.0062	0.0398	0.3482
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0054	0.0296	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0054	0.0296	0.0689
Brugia malayi	Intermediate filament tail domain containing protein	0.0062	0.0396	0.315
Brugia malayi	Papain family cysteine protease containing protein	0.0054	0.0296	0.2236
Loa Loa (eye worm)	fibroinase	0.0054	0.0296	0.2594
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0398	1
Echinococcus granulosus	tumor protein p63	0.0376	0.4119	1
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0398	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.0296	1
Onchocerca volvulus	Cathepsin L homolog	0.0054	0.0296	0.6797
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.0296	1
Onchocerca volvulus	Cathepsin F homolog	0.0054	0.0296	0.6797
Entamoeba histolytica	cysteine proteinase, putative	0.0054	0.0296	1
Echinococcus multilocularis	musashi	0.0062	0.0396	0.0932
Echinococcus granulosus	intermediate filament protein	0.0062	0.0396	0.0932
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0398	1
Plasmodium vivax	vivapain-2	0.0054	0.0296	0.5
Mycobacterium leprae	PROBABLE CONSERVED LIPOPROTEIN LPQF	0.0394	0.4339	0.5
Echinococcus granulosus	lamin	0.0062	0.0396	0.0932
Mycobacterium ulcerans	class a beta-lactamase, BlaC	0.0822	0.9412	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0205	0.2093	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.0296	1
Trypanosoma brucei	beta lactamase	0.0394	0.4339	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0054	0.0296	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0054	0.0296	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0205	0.2093	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0054	0.0296	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0125	0.1142	1
Schistosoma mansoni	cellular tumor antigen P53	0.0055	0.031	0.7193
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.0398	0.0936
Brugia malayi	Cathepsin L-like precursor	0.0054	0.0296	0.2236
Brugia malayi	Cathepsin L-like precursor	0.0036	0.0085	0.0295
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0054	0.0296	1
Echinococcus granulosus	tar DNA binding protein	0.0062	0.0398	0.0936
Toxoplasma gondii	cathepsin CPL	0.0054	0.0296	0.5
Schistosoma mansoni	cathepsin F (C01 family)	0.0054	0.0296	0.6758
Onchocerca volvulus		0.0055	0.031	0.7235
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.0398	0.3482
Trypanosoma cruzi	cysteine peptidase, putative	0.0205	0.2093	1
Brugia malayi	MH2 domain containing protein	0.0125	0.1142	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Kd (binding)	= 6.4 uM	Binding affinity to Aquifex aeolicus LpxC by isothermal titration calorimetry	ChEMBL.	17296300

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: 479275
PubChem: 24860413

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 424367