Detailed information for compound 1488122

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  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Obtained from network model

Ranking Plot

Putative Targets List

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

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

Bibliographic References

No literature references available for this target.

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