Detailed information for compound 1688549

Basic information

Technical information
  • TDR Targets ID: 1688549
  • Name: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]- 12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]d odecanamide
  • MW: 659.899 | Formula: C36H61N5O6
  • H donors: 4 H acceptors: 7 LogP: 10.56 Rotable bonds: 31
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)CCCCCCCCCCCNc1ccc(c2c1non2)[N+](=O)[O-])CO)O
  • InChi: 1S/C36H61N5O6/c1-2-3-4-5-6-7-8-9-10-12-15-18-21-24-33(43)31(29-42)38-34(44)25-22-19-16-13-11-14-17-20-23-28-37-30-26-27-32(41(45)46)36-35(30)39-47-40-36/h21,24,26-27,31,33,37,42-43H,2-20,22-23,25,28-29H2,1H3,(H,38,44)/b24-21+/t31-,33+/m0/s1
  • InChiKey: SNOJCYCOPNIGIK-ULETYAGTSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[(E,1S,2R)-2-hydroxy-1-(hydroxymethyl)heptadec-3-enyl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide
  • N-[(E,1S,2R)-2-hydroxy-1-methylol-heptadec-3-enyl]-12-[(7-nitrobenzofurazan-4-yl)amino]lauramide

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
Echinococcus multilocularis muscleblind protein 1 0.0152 0.2075 0.3376
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0148 0.2009 0.3261
Brugia malayi nuclear hormone receptor 0.0021 0.017 0.006
Trypanosoma cruzi DNA polymerase eta, putative 0.002 0.0143 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0207 0.0065
Schistosoma mansoni retinoic acid receptor RXR 0.0046 0.052 0.0886
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0143 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0046 0.052 0.0744
Schistosoma mansoni nuclear hormone receptor 0.0021 0.017 0.0289
Schistosoma mansoni nuclear receptor nhr-48 0.0021 0.017 0.0289
Onchocerca volvulus 0.0021 0.017 0.0042
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0257 0.3592 0.3499
Schistosoma mansoni terminal deoxycytidyl transferase 0.002 0.0143 0.0245
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0043 0.049 0.5
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0024 0.0207 0.0353
Brugia malayi photoreceptor-specific nuclear receptor 0.0046 0.052 0.0865
Brugia malayi Muscleblind-like protein 0.0152 0.2075 0.4438
Loa Loa (eye worm) hypothetical protein 0.0319 0.4495 0.4415
Onchocerca volvulus Protein ultraspiracle homolog 0.0046 0.052 0.0848
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0143 1
Mycobacterium ulcerans DNA polymerase IV 0.002 0.0143 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0046 0.052 0.0865
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0046 0.052 0.0865
Loa Loa (eye worm) hypothetical protein 0.0046 0.052 0.0382
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0367 0.5201 1
Echinococcus granulosus muscleblind protein 0.0152 0.2075 0.3819
Schistosoma mansoni nuclear hormone receptor 0.0046 0.052 0.0886
Echinococcus granulosus Nuclear hormone receptor HR96 0.0021 0.017 0.0052
Loa Loa (eye worm) hypothetical protein 0.0021 0.017 0.0027
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0046 0.052 0.0886
Leishmania major DNA polymerase eta, putative 0.002 0.0143 0.5
Loa Loa (eye worm) hypothetical protein 0.0046 0.052 0.0382
Leishmania major DNA polymerase kappa, putative 0.002 0.0143 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0046 0.052 0.0744
Echinococcus multilocularis thyroid hormone receptor alpha 0.0413 0.5864 1
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0021 0.017 0.0046
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0046 0.052 0.0865
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0143 1
Loa Loa (eye worm) hypothetical protein 0.0254 0.3555 0.3461
Loa Loa (eye worm) hypothetical protein 0.0021 0.017 0.0027
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0143 0.5
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.002 0.0143 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0046 0.052 0.0744
Brugia malayi nuclear hormone receptor family member odr-7 0.0021 0.017 0.006
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0046 0.052 0.0886
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0046 0.052 0.0658
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0046 0.052 0.0865
Schistosoma mansoni hypothetical protein 0.0179 0.2457 0.4191
Mycobacterium ulcerans DNA polymerase IV 0.002 0.0143 0.5
Loa Loa (eye worm) nuclear receptor NHR-67 0.0021 0.017 0.0027
Echinococcus granulosus histone acetyltransferase KAT2B 0.0043 0.049 0.0685
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0046 0.052 0.0658
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0021 0.017 0.0046
Loa Loa (eye worm) DR-78 0.0021 0.017 0.0027
Trichomonas vaginalis bromodomain-containing protein, putative 0.0043 0.049 1
Loa Loa (eye worm) hypothetical protein 0.002 0.0151 0.0008
Echinococcus multilocularis nuclear receptor nhr 48 0.0021 0.017 0.0046
Brugia malayi hypothetical protein 0.0021 0.017 0.006
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0021 0.017 0.006
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0046 0.052 0.0382
Loa Loa (eye worm) hypothetical protein 0.0046 0.052 0.0382
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0024 0.0207 0.0353
Loa Loa (eye worm) hypothetical protein 0.0021 0.017 0.0027
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0046 0.052 0.0382
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0046 0.052 0.0865
Echinococcus multilocularis FTZ F1 alpha 0.0046 0.052 0.0658
Brugia malayi nuclear receptor NHR-88 0.0021 0.017 0.006
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0021 0.017 0.0046
Echinococcus granulosus FTZ F1 alpha 0.0046 0.052 0.0744
Brugia malayi tailless protein 0.0021 0.017 0.006
Schistosoma mansoni RAR-like nuclear receptor 0.0046 0.052 0.0886
Schistosoma mansoni steroid hormone receptor ad4bp 0.0046 0.052 0.0886
Trypanosoma brucei unspecified product 0.002 0.0143 1
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0043 0.049 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0046 0.052 0.0382
Schistosoma mansoni zinc finger protein 0.0021 0.017 0.0289
Brugia malayi ecdysteroid receptor 0.0046 0.052 0.0865
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0046 0.052 0.0865
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0046 0.052 0.0865
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0046 0.052 0.0865
Loa Loa (eye worm) hypothetical protein 0.0046 0.052 0.0382
Onchocerca volvulus 0.0046 0.052 0.0848
Loa Loa (eye worm) hypothetical protein 0.0046 0.052 0.0382
Brugia malayi nuclear receptor NHR-88 0.0046 0.052 0.0865
Loa Loa (eye worm) hypothetical protein 0.0046 0.052 0.0382
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0046 0.052 0.0886
Schistosoma mansoni thyroid hormone receptor 0.0413 0.5864 1
Onchocerca volvulus 0.0319 0.4495 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0046 0.052 0.0744
Schistosoma mansoni DNA polymerase eta 0.002 0.0143 0.0245
Echinococcus granulosus histone acetyltransferase KAT2B 0.0144 0.1948 0.3569
Echinococcus granulosus thyroid hormone receptor alpha 0.0021 0.017 0.0052
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0021 0.017 0.0052
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0021 0.017 0.0046
Brugia malayi hypothetical protein 0.0319 0.4495 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0046 0.052 0.0382
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.002 0.0143 0.0245
Brugia malayi Nuclear hormone receptor E75 0.0021 0.017 0.006
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0143 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0046 0.052 0.0658
Schistosoma mansoni hypothetical protein 0.002 0.0151 0.0258
Plasmodium falciparum histone acetyltransferase GCN5 0.004 0.0437 0.5
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.0084 0.1083 1
Loa Loa (eye worm) nuclear hormone receptor 0.0021 0.017 0.0027
Brugia malayi Nuclear hormone receptor-like 1 0.0257 0.3592 0.7925
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0021 0.017 0.0052
Brugia malayi Muscle positioning protein 4 0.002 0.0151 0.0018
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0046 0.052 0.0382
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0046 0.052 0.0658
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0367 0.5201 0.8841
Schistosoma mansoni hypothetical protein 0.0179 0.2457 0.4191
Loa Loa (eye worm) hypothetical protein 0.0021 0.017 0.0027
Loa Loa (eye worm) hypothetical protein 0.0021 0.017 0.0027
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0024 0.0207 0.0111
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0021 0.017 0.0042
Loa Loa (eye worm) acetyltransferase 0.0148 0.2009 0.1893
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0046 0.052 0.0865
Loa Loa (eye worm) hypothetical protein 0.0046 0.052 0.0382
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0046 0.052 0.0658
Brugia malayi nuclear receptor NHR-67 0.0021 0.017 0.006
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0046 0.052 0.0744
Brugia malayi Nuclear hormone receptor E75 0.0021 0.017 0.006
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0143 1
Echinococcus granulosus geminin 0.0179 0.2457 0.4575
Brugia malayi hypothetical protein 0.0021 0.017 0.006
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0143 1
Echinococcus granulosus ecdysone induced protein 78C 0.0046 0.052 0.0744
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0143 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.017 0.0027
Schistosoma mansoni thyroid hormone receptor 0.0413 0.5864 1
Brugia malayi ecdysone receptor 0.0021 0.017 0.006
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0046 0.052 0.0382
Brugia malayi nuclear hormone receptor family member nhr-6 0.0021 0.017 0.006
Brugia malayi orphan nuclear receptor NR2E1 0.0021 0.017 0.006
Schistosoma mansoni nuclear receptor 0.0021 0.017 0.0289
Loa Loa (eye worm) hypothetical protein 0.0046 0.052 0.0382
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0046 0.052 0.0886
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0043 0.049 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0046 0.052 0.0865
Brugia malayi Nuclear hormone receptor-like 1 0.0278 0.3905 0.8644
Brugia malayi acetyltransferase, GNAT family protein 0.0148 0.2009 0.4287
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0046 0.052 0.0848
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0143 1
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0021 0.017 0.0289
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0043 0.049 0.5
Loa Loa (eye worm) DOMON domain-containing protein 0.002 0.0151 0.0008
Loa Loa (eye worm) hypothetical protein 0.0152 0.2075 0.1959
Loa Loa (eye worm) hypothetical protein 0.0152 0.2075 0.1959
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0021 0.017 0.0289
Brugia malayi SEA domain containing protein 0.002 0.0151 0.0018
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0046 0.052 0.0744
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0046 0.052 0.0886
Loa Loa (eye worm) hypothetical protein 0.0021 0.017 0.0027
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.002 0.0143 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0046 0.052 0.0848
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0046 0.052 0.0865
Schistosoma mansoni hypothetical protein 0.0367 0.5201 0.887
Mycobacterium tuberculosis Conserved hypothetical protein 0.002 0.0143 0.5
Echinococcus granulosus Nuclear hormone receptor HR96 0.0021 0.017 0.0052
Brugia malayi Nuclear hormone receptor-like 1 0.0257 0.3592 0.7925
Loa Loa (eye worm) hypothetical protein 0.0021 0.017 0.0027
Brugia malayi steroid hormone receptor 0.0046 0.052 0.0865
Loa Loa (eye worm) hypothetical protein 0.0024 0.0207 0.0065
Brugia malayi nuclear hormone receptor 0.0046 0.052 0.0865
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.0084 0.1083 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0143 1
Trypanosoma brucei DNA polymerase eta, putative 0.002 0.0143 1
Schistosoma mansoni nuclear receptor 0.0021 0.017 0.0289
Schistosoma mansoni nuclear hormone receptor 0.0021 0.017 0.0289
Echinococcus multilocularis muscleblind protein 0.0152 0.2075 0.3376
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0143 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0143 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0046 0.052 0.0744
Echinococcus granulosus nuclear receptor nhr 48 0.0021 0.017 0.0052
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0021 0.017 0.0042
Loa Loa (eye worm) hypothetical protein 0.0084 0.1083 0.0953
Entamoeba histolytica acetyltransferase, GNAT family 0.004 0.0437 0.3124
Brugia malayi hypothetical protein 0.0024 0.0207 0.0146
Brugia malayi nuclear receptor RXR 0.0024 0.0207 0.0146
Loa Loa (eye worm) hypothetical protein 0.0021 0.017 0.0027
Loa Loa (eye worm) hypothetical protein 0.0024 0.0207 0.0065
Loa Loa (eye worm) hypothetical protein 0.0021 0.017 0.0027
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0143 1
Giardia lamblia Histone acetyltransferase GCN5 0.004 0.0437 1
Schistosoma mansoni coup transcription factor 0.0046 0.052 0.0886
Brugia malayi Steroid receptor seven-up type 2 0.0046 0.052 0.0865
Echinococcus multilocularis geminin 0.0179 0.2457 0.4045
Brugia malayi hypothetical protein 0.0024 0.0207 0.0146
Loa Loa (eye worm) hypothetical protein 0.002 0.0151 0.0008
Loa Loa (eye worm) hypothetical protein 0.0697 1 1
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0021 0.017 0.0027
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0148 0.2009 0.3426
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0143 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0143 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0046 0.052 0.0865
Loa Loa (eye worm) steroid hormone receptor 0.0046 0.052 0.0382
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0046 0.052 0.0658
Brugia malayi conserved hypotetical protein 0.0021 0.017 0.006
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0046 0.052 0.0886
Loa Loa (eye worm) hypothetical protein 0.0024 0.0207 0.0065
Loa Loa (eye worm) hypothetical protein 0.0021 0.017 0.0027
Brugia malayi nuclear receptor RXR 0.0021 0.017 0.006
Loa Loa (eye worm) hypothetical protein 0.0024 0.0207 0.0065
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0143 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0024 0.0207 0.0126
Echinococcus multilocularis ecdysone induced protein 78C 0.0046 0.052 0.0658
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0046 0.052 0.0865
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0046 0.052 0.0382
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0143 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.017 0.0027
Onchocerca volvulus 0.0021 0.017 0.0042
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0021 0.017 0.0046

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 9.9 % Activity of human recombinant acid ceramidase expressed in baculovirus infected Sf9 cells assessed as hydrolysis at 20 uM after 150 mins by TLC-based fluorescence imaging ChEMBL. 22989909
Activity (binding) = 9.9 % Activity of human recombinant neutral ceramidase assessed as hydrolysis at 20 uM after 60 mins by TLC-based fluorescence imaging ChEMBL. 22989909
Kcat (binding) = 0.0882 pmol/min Activity of human recombinant acid ceramidase expressed in baculovirus infected Sf9 cells assessed per ug of protein after 150 mins by Lineweaver-Burk plot analysis ChEMBL. 22989909
Kcat (binding) = 3.1 pmol/min Activity of human recombinant neutral ceramidase assessed per ng of protein after 60 mins by Lineweaver-Burk plot analysis ChEMBL. 22989909
Km (binding) = 22.3 uM Activity of mouse neutral ceramidase after 30 mins by TLC-based fluorescence imaging ChEMBL. 22989909
Km (binding) = 86.9 uM Activity of human recombinant acid ceramidase expressed in baculovirus infected Sf9 cells after 150 mins by Lineweaver-Burk plot analysis ChEMBL. 22989909
Km (binding) = 189.9 uM Activity of human recombinant neutral ceramidase after 60 mins by Lineweaver-Burk plot analysis ChEMBL. 22989909
Vmax (binding) = 4.4 pmol/min Activity of human recombinant acid ceramidase expressed in baculovirus infected Sf9 cells after 150 mins by Lineweaver-Burk plot analysis ChEMBL. 22989909
Vmax (binding) = 4.7 pmol/min Activity of mouse neutral ceramidase after 30 mins by TLC-based fluorescence imaging ChEMBL. 22989909
Vmax (binding) = 62.4 pmol/min Activity of human recombinant neutral ceramidase after 60 mins by Lineweaver-Burk plot analysis ChEMBL. 22989909

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

Bibliographic References

1 literature reference was collected for this gene.

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