Detailed information for compound 1424865

Basic information

Technical information
  • TDR Targets ID: 1424865
  • Name: 3-[hydroxy-(3-nitrophenyl)methyl]-2,2,6,6-tet ramethylpiperidin-4-one
  • MW: 306.357 | Formula: C16H22N2O4
  • H donors: 2 H acceptors: 4 LogP: 1.75 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CC(C)(C)NC(C1C(c1cccc(c1)[N+](=O)[O-])O)(C)C
  • InChi: 1S/C16H22N2O4/c1-15(2)9-12(19)13(16(3,4)17-15)14(20)10-6-5-7-11(8-10)18(21)22/h5-8,13-14,17,20H,9H2,1-4H3
  • InChiKey: RAWHSNLAWGRMQI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[hydroxy-(3-nitrophenyl)methyl]-2,2,6,6-tetramethyl-piperidin-4-one
  • 3-[hydroxy-(3-nitrophenyl)methyl]-2,2,6,6-tetramethyl-4-piperidinone
  • 3-[hydroxy-(3-nitrophenyl)methyl]-2,2,6,6-tetramethyl-4-piperidone
  • AE-848/30744020
  • MLS001205387
  • SMR000518803
  • CBMicro_042254
  • STOCK1S-34941
  • BAS 03662564
  • 3-[Hydroxy-(3-nitro-phenyl)-methyl]-2,2,6,6-tetramethyl-piperidin-4-one
  • BIM-0042327.P001
  • Oprea1_673455
  • Oprea1_502095

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus dna polymerase eta 0.0023 0.0186 0.1534
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.0186 0.1534
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0328 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0186 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.0186 0.1529
Trypanosoma brucei unspecified product 0.0023 0.0186 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0186 0.5
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.0186 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0186 0.5
Mycobacterium ulcerans glutamate-1-semialdehyde aminotransferase 0.0047 0.0938 0.0766
Echinococcus multilocularis ornithine aminotransferase 0.0047 0.0938 0.7728
Loa Loa (eye worm) hypothetical protein 0.0038 0.0654 0.5371
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0186 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1214 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.0186 0.1529
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0186 0.5
Mycobacterium ulcerans ornithine aminotransferase RocD1 and RocD2 0.0047 0.0938 0.0766
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1214 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0186 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0186 0.5
Echinococcus granulosus Aminotransferase class III 0.0047 0.0938 0.7728
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1214 1
Mycobacterium tuberculosis Probable acetylornithine aminotransferase ArgD 0.0047 0.0938 0.0766
Plasmodium falciparum ornithine aminotransferase 0.0047 0.0938 0.5
Echinococcus granulosus dna polymerase kappa 0.0023 0.0186 0.1534
Mycobacterium tuberculosis Probable ornithine aminotransferase (N-terminus part) RocD1 (ornithine--oxo-acid aminotransferase) 0.0047 0.0938 0.0766
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.0186 0.1534
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.1214 0.9966
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0186 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.1218 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0186 0.5
Mycobacterium tuberculosis Probable glutamate-1-semialdehyde 2,1-aminomutase HemL (GSA) (glutamate-1-semialdehyde aminotransferase) (GSA-at) 0.0047 0.0938 0.0766
Echinococcus multilocularis dna polymerase kappa 0.0023 0.0186 0.1534
Echinococcus multilocularis Aminotransferase class III 0.0047 0.0938 0.7728
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.1218 1
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0047 0.0938 0.5
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0047 0.0938 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0186 0.5
Plasmodium vivax ornithine aminotransferase, putative 0.0047 0.0938 0.5
Schistosoma mansoni hypothetical protein 0.0038 0.0654 0.539
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0186 0.1529
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0186 0.5
Mycobacterium ulcerans acetylornithine aminotransferase 0.0047 0.0938 0.0766
Echinococcus multilocularis dna polymerase eta 0.0023 0.0186 0.1534
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0047 0.0938 0.7701
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0047 0.0938 0.0766
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.1218 1
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0047 0.0938 0.7728
Leishmania major DNA polymerase eta, putative 0.0023 0.0186 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1214 1
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0328 1 1
Schistosoma mansoni DNA polymerase eta 0.0023 0.0186 0.1534
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1214 1
Echinococcus multilocularis ornithine aminotransferase 0.0047 0.0938 0.7728
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1214 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0186 0.5
Echinococcus granulosus ornithine aminotransferase 0.0047 0.0938 0.7728
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 0.0186 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0186 0.5
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.0186 0.1534
Leishmania major DNA polymerase kappa, putative 0.0023 0.0186 0.5
Mycobacterium ulcerans hypothetical protein 0.0328 1 1
Trypanosoma brucei DNA polymerase eta, putative 0.0023 0.0186 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0654 0.5371
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0047 0.0938 0.0766
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.0186 0.1534
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0186 0.1529
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0186 0.5
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0047 0.0938 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0186 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1214 1
Mycobacterium ulcerans L-lysine aminotransferase 0.0047 0.0938 0.0766
Loa Loa (eye worm) hypothetical protein 0.0055 0.1218 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0186 0.5
Trypanosoma cruzi DNA polymerase eta, putative 0.0023 0.0186 0.5
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0328 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0186 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.1214 0.9966
Giardia lamblia DINP protein human, muc B family 0.0023 0.0186 0.5
Mycobacterium tuberculosis Probable aminotransferase 0.0328 1 1
Mycobacterium tuberculosis Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase) 0.0047 0.0938 0.0766

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 8.9125 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) 14.7157 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) = 70.7946 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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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