TDR Targets

Basic information

Technical information

TDR Targets ID: 1488122
Name: 1-[3-(3-nitrophenoxy)propyl]-4-(phenylmethyl) piperidine; oxalic acid
MW: 444.478 | Formula: C23H28N2O7
H donors: 2 H acceptors: 6 LogP: 2.29 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: [O-][N+](=O)c1cccc(c1)OCCCN1CCC(CC1)Cc1ccccc1.OC(=O)C(=O)O
InChi: 1S/C21H26N2O3.C2H2O4/c24-23(25)20-8-4-9-21(17-20)26-15-5-12-22-13-10-19(11-14-22)16-18-6-2-1-3-7-18;3-1(4)2(5)6/h1-4,6-9,17,19H,5,10-16H2;(H,3,4)(H,5,6)
InChiKey: FBZGSDGWSLVECZ-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

4-(benzyl)-1-[3-(3-nitrophenoxy)propyl]piperidine; oxalic acid
ethanedioic acid; 1-[3-(3-nitrophenoxy)propyl]-4-(phenylmethyl)piperidine
4-benzyl-1-[3-(3-nitrophenoxy)propyl]piperidine oxalate
MLS001001887
SMR000498399

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
Leishmania major	cathepsin L-like protease	0.0099	0.562	0.8714
Echinococcus multilocularis	eukaryotic initiation factor 4A	0.0105	0.6384	0.6384
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0099	0.562	0.562
Loa Loa (eye worm)	hypothetical protein	0.0134	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0099	0.562	0.8804
Trypanosoma cruzi	cysteine peptidase, putative	0.0099	0.562	0.562
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0099	0.562	0.8804
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0099	0.562	0.8804
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0134	1	1
Onchocerca volvulus	Eukaryotic initiation factor 4A homolog	0.0105	0.6384	1
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0105	0.6384	1
Echinococcus multilocularis	cysteine protease	0.0099	0.562	0.562
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0056	0.0446	0.0446
Toxoplasma gondii	cathepsin CPL	0.0099	0.562	0.8714
Trypanosoma cruzi	cruzipain precursor, putative	0.0099	0.562	0.562
Trypanosoma cruzi	cysteine peptidase, putative	0.0099	0.562	0.562
Leishmania major	cathepsin L-like protease	0.0099	0.562	0.8714
Loa Loa (eye worm)	cysteine protease	0.0099	0.562	0.5415
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0099	0.562	0.8804
Echinococcus multilocularis	cathepsin L cysteine protease	0.0099	0.562	0.562
Onchocerca volvulus		0.0099	0.562	0.8338
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0099	0.562	0.8804
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0056	0.0446	0.0699
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0105	0.6384	1
Giardia lamblia	Translation initiation factor eIF-4A, putative	0.0105	0.6384	1
Brugia malayi	Cathepsin L-like precursor	0.0099	0.562	0.562
Leishmania major	cathepsin L-like protease	0.0099	0.562	0.8714
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0099	0.562	0.8804
Echinococcus multilocularis	eukaryotic initiation factor 4A III	0.0105	0.6384	0.6384
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0099	0.562	0.5415
Brugia malayi	Cathepsin L-like precursor	0.0099	0.562	0.562
Loa Loa (eye worm)	hypothetical protein	0.0105	0.6384	0.6215
Onchocerca volvulus	Cathepsin L homolog	0.0099	0.562	0.8338
Onchocerca volvulus		0.0099	0.562	0.8338
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0099	0.562	0.8804
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0099	0.562	0.8804
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0099	0.562	0.8804
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0099	0.562	0.562
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0099	0.562	0.8804
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0099	0.562	0.8804
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0099	0.562	0.8804
Onchocerca volvulus		0.0099	0.562	0.8338
Treponema pallidum	ATP-dependent RNA helicase	0.0105	0.6384	0.5
Brugia malayi	Papain family cysteine protease containing protein	0.0099	0.562	0.562
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0134	1	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0099	0.562	0.8804
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0099	0.562	0.8804
Onchocerca volvulus		0.0099	0.562	0.8338
Leishmania major	cathepsin L-like protease	0.0099	0.562	0.8714
Leishmania major	cysteine peptidase A (CPA)	0.0099	0.562	0.8714
Echinococcus multilocularis	cathepsin b	0.0134	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0099	0.562	0.562
Entamoeba histolytica	cysteine protease, putative	0.0099	0.562	0.8804
Onchocerca volvulus		0.0099	0.562	0.8338
Entamoeba histolytica	cysteine proteinase, putative	0.0099	0.562	0.8804
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0105	0.6384	0.6384
Leishmania major	cathepsin L-like protease	0.0099	0.562	0.8714
Plasmodium vivax	RNA helicase-1, putative	0.0105	0.6384	1
Brugia malayi	Cathepsin L-like precursor	0.0099	0.562	0.562
Echinococcus granulosus	cathepsin l1	0.0099	0.562	0.562
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0099	0.562	0.8804
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0099	0.562	0.8804
Echinococcus granulosus	cathepsin l1	0.0067	0.1788	0.1788
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0105	0.6384	0.6384
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0099	0.562	0.8804
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0099	0.562	0.8804
Entamoeba histolytica	cysteine proteinase, putative	0.0099	0.562	0.8804
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0067	0.1788	0.2801
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0099	0.562	0.8804
Brugia malayi	Cathepsin L-like precursor	0.0067	0.1788	0.1788
Schistosoma mansoni	cathepsin F (C01 family)	0.0099	0.562	0.562
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0099	0.562	0.5415
Loa Loa (eye worm)	fibroinase	0.0099	0.562	0.5415
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0099	0.562	0.8804
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0099	0.562	0.8804
Brugia malayi	eukaryotic initiation factor 4A	0.0105	0.6384	0.6384
Schistosoma mansoni	cathepsin F (C01 family)	0.0099	0.562	0.562
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0099	0.562	0.562
Leishmania major	eukaryotic initiation factor 4a, putative	0.0105	0.6384	1
Plasmodium falciparum	eukaryotic initiation factor 4A	0.0105	0.6384	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0099	0.562	0.8804
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0056	0.0446	0.0699
Echinococcus multilocularis	cysteine protease	0.0099	0.562	0.562
Echinococcus multilocularis	cathepsin L cysteine protease	0.0099	0.562	0.562
Schistosoma mansoni	cathepsin F (C01 family)	0.0067	0.1788	0.1788
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0099	0.562	0.562
Echinococcus granulosus	eukaryotic initiation factor 4A	0.0105	0.6384	0.6384
Trypanosoma cruzi	cysteine peptidase, putative	0.0099	0.562	0.562
Loa Loa (eye worm)	ctsf protein	0.0099	0.562	0.5415
Leishmania major	cathepsin L-like protease	0.0099	0.562	0.8714
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0099	0.562	0.8804
Toxoplasma gondii	eukaryotic initiation factor-4A, putative	0.0105	0.6384	1
Echinococcus multilocularis	cathepsin b	0.0134	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0099	0.562	0.8804
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0099	0.562	0.8804
Trypanosoma brucei	Eukaryotic initiation factor 4A-1	0.0105	0.6384	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0056	0.0446	0.0446
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0099	0.562	0.8804
Onchocerca volvulus	Cathepsin F homolog	0.0099	0.562	0.8338
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0099	0.562	0.8804
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0099	0.562	0.8804
Brugia malayi	Cathepsin L-like precursor	0.0099	0.562	0.562
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0099	0.562	0.8804
Leishmania major	cathepsin L-like protease	0.0099	0.562	0.8714
Brugia malayi	Cathepsin L-like precursor	0.0067	0.1788	0.1788
Onchocerca volvulus		0.0099	0.562	0.8338
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0105	0.6384	0.6384
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0099	0.562	0.8804
Loa Loa (eye worm)	hypothetical protein	0.0067	0.1788	0.1405
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0067	0.1788	0.2801
Brugia malayi	Cathepsin L-like precursor	0.0099	0.562	0.562
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0134	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0067	0.1788	0.2801
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0099	0.562	0.8804
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0134	1	1
Onchocerca volvulus		0.0099	0.562	0.8338
Echinococcus granulosus	cathepsin b	0.0134	1	1
Echinococcus granulosus	cathepsin b	0.0134	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0099	0.562	0.8804
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0105	0.6384	1
Loa Loa (eye worm)	hypothetical protein	0.0067	0.1788	0.1405
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0099	0.562	0.8804
Plasmodium vivax	vivapain-2	0.0099	0.562	0.8804
Leishmania major	eukaryotic initiation factor 4a, putative	0.0105	0.6384	1
Plasmodium vivax	vivapain-2	0.0099	0.562	0.8804
Brugia malayi	cathepsin L-like precursor	0.0067	0.1788	0.1788
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0099	0.562	0.8804
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0105	0.6384	0.6384
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0099	0.562	0.8804
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0099	0.562	0.8804
Loa Loa (eye worm)	hypothetical protein	0.0067	0.1788	0.1405
Entamoeba histolytica	DEAD/DEAH box helicase, putative	0.0105	0.6384	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0099	0.562	0.8804
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0067	0.1788	0.1788
Brugia malayi	Cathepsin L-like precursor	0.0099	0.562	0.562
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0099	0.562	0.8804
Echinococcus granulosus	eukaryotic initiation factor 4A III	0.0105	0.6384	0.6384
Loa Loa (eye worm)	hypothetical protein	0.0099	0.562	0.5415
Leishmania major	cathepsin L-like protease	0.0099	0.562	0.8714
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0134	1	1
Onchocerca volvulus	Cathepsin L homolog	0.0099	0.562	0.8338
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0099	0.562	0.8804
Mycobacterium tuberculosis	Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog)	0.0105	0.6384	0.5
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0067	0.1788	0.1788

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	15.8489 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	20.5962 uM	PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	63.0957 uM	PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	79.4328 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	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: CHEMBL1702826

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 1488122