Detailed information for compound 420495

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 391.546 | Formula: C26H33NO2
  • H donors: 0 H acceptors: 1 LogP: 6.12 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#C[C@@]12CC=CC3=CO[C@@H]([C@H]13)Cc1c2ccc(c1)OC(C(C)C)(C(C)C)C(C)C
  • InChi: 1S/C26H33NO2/c1-16(2)26(17(3)4,18(5)6)29-21-9-10-22-20(12-21)13-23-24-19(14-28-23)8-7-11-25(22,24)15-27/h7-10,12,14,16-18,23-24H,11,13H2,1-6H3/t23-,24-,25-/m1/s1
  • InChiKey: OTKHCOAUESRMJK-UBFVSLLYSA-N  

Network

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Synonyms

No synonyms found for this compound

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
Loa Loa (eye worm) hypothetical protein 0.0027 0.0166 0.0435
Schistosoma mansoni cell polarity protein 0.0027 0.0166 0.0277
Mycobacterium ulcerans carbonic anhydrase 0.0055 0.0414 0.0169
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0181 0.0473
Loa Loa (eye worm) hypothetical protein 0.0027 0.0166 0.0435
Echinococcus multilocularis cpg binding protein 0.003 0.0195 0.0326
Schistosoma mansoni notch 0.0027 0.0166 0.0277
Schistosoma mansoni hypothetical protein 0.0036 0.0245 0.0408
Echinococcus multilocularis neurogenic locus notch protein 4 0.0027 0.0166 0.0277
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0123 0.1024 0.2681
Schistosoma mansoni peroxidasin 0.0083 0.0663 0.1108
Brugia malayi hypothetical protein 0.0016 0.0071 0.0187
Loa Loa (eye worm) hypothetical protein 0.0027 0.0166 0.0435
Brugia malayi Muscle positioning protein 4 0.0027 0.0166 0.0435
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0245 0.0408
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0123 0.1024 0.2681
Loa Loa (eye worm) hypothetical protein 0.0083 0.0663 0.1737
Onchocerca volvulus Peroxidasin homolog 0.0083 0.0663 0.1362
Loa Loa (eye worm) hypothetical protein 0.0083 0.0663 0.1737
Loa Loa (eye worm) hypothetical protein 0.0083 0.0663 0.1737
Loa Loa (eye worm) hypothetical protein 0.0123 0.1024 0.2681
Loa Loa (eye worm) hypothetical protein 0.0083 0.0663 0.1737
Echinococcus multilocularis fibropellin Ia 0.0027 0.0166 0.0277
Chlamydia trachomatis sulfate transporter 0.0036 0.0249 0.5
Onchocerca volvulus Peroxidase homolog 0.0083 0.0663 0.1362
Schistosoma mansoni hypothetical protein 0.0123 0.1024 0.171
Loa Loa (eye worm) hypothetical protein 0.0083 0.0663 0.1737
Loa Loa (eye worm) blistered cuticle protein 3 0.0083 0.0663 0.1737
Onchocerca volvulus 0.0083 0.0663 0.1362
Loa Loa (eye worm) animal heme peroxidase 0.0083 0.0663 0.1737
Onchocerca volvulus Peroxidasin homolog 0.0083 0.0663 0.1362
Schistosoma mansoni notch 0.0027 0.0166 0.0277
Trypanosoma cruzi Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative 0.0036 0.0249 0.0364
Loa Loa (eye worm) hypothetical protein 0.0083 0.0663 0.1737
Brugia malayi Animal haem peroxidase family protein 0.0083 0.0663 0.1737
Echinococcus multilocularis neurogenic locus notch protein 0.0027 0.0166 0.0277
Brugia malayi Delta serrate ligand family protein 0.0027 0.0166 0.0435
Loa Loa (eye worm) animal heme peroxidase 0.0083 0.0663 0.1737
Loa Loa (eye worm) hypothetical protein 0.0083 0.0663 0.1737
Schistosoma mansoni cpg binding protein 0.003 0.0195 0.0326
Onchocerca volvulus 0.0226 0.1941 0.486
Loa Loa (eye worm) hypothetical protein 0.0027 0.0166 0.0435
Brugia malayi GCC2 and GCC3 family protein 0.0027 0.0166 0.0435
Trypanosoma brucei carbonic anhydrase-like protein 0.0332 0.2878 1
Brugia malayi EGF-like domain containing protein 0.0027 0.0166 0.0435
Echinococcus granulosus carbonic anhydrase 0.0123 0.1024 0.171
Onchocerca volvulus Chorion peroxidase homolog 0.0083 0.0663 0.1362
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 0.0977 0.2559
Echinococcus granulosus cpg binding protein 0.003 0.0195 0.0326
Trypanosoma cruzi Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative 0.0036 0.0249 0.0364
Brugia malayi hypothetical protein 0.0083 0.0663 0.1737
Trichomonas vaginalis conserved hypothetical protein 0.1133 1 0.5
Echinococcus granulosus carbonic anhydrase 0.0123 0.1024 0.171
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0245 0.0408
Loa Loa (eye worm) hypothetical protein 0.0083 0.0663 0.1737
Echinococcus multilocularis dnaJ subfamily B 0.0404 0.3521 0.5879
Trypanosoma brucei Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative 0.0036 0.0249 0.0364
Leishmania major carbonic anhydrase-like protein 0.0332 0.2878 1
Echinococcus multilocularis protein jagged 2 0.0027 0.0166 0.0277
Schistosoma mansoni hypothetical protein 0.0027 0.0166 0.0277
Loa Loa (eye worm) hypothetical protein 0.0027 0.0166 0.0435
Echinococcus multilocularis neurogenic locus protein delta 0.0027 0.0166 0.0277
Loa Loa (eye worm) hypothetical protein 0.0025 0.015 0.0393
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.1078 0.9514 1
Brugia malayi Cadherin domain containing protein 0.0027 0.0166 0.0435
Loa Loa (eye worm) hypothetical protein 0.0027 0.0166 0.0435
Echinococcus multilocularis neurogenic locus protein delta 0.0027 0.0166 0.0277
Brugia malayi notch-like transmembrane receptor 0.0027 0.0166 0.0435
Onchocerca volvulus Dual oxidase homolog 0.0083 0.0663 0.1362
Brugia malayi Muscleblind-like protein 0.0148 0.124 0.3249
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0123 0.1024 0.2681
Brugia malayi Animal haem peroxidase family protein 0.0083 0.0663 0.1737
Brugia malayi Peroxidasin 0.0083 0.0663 0.1737
Loa Loa (eye worm) animal heme peroxidase 0.0083 0.0663 0.1737
Brugia malayi Calcium binding EGF domain containing protein 0.0027 0.0166 0.0435
Echinococcus multilocularis muscleblind protein 1 0.0148 0.124 0.2071
Onchocerca volvulus 0.0083 0.0663 0.1362
Echinococcus multilocularis microtubule associated protein 2 0.0682 0.5989 1
Schistosoma mansoni notch 0.0027 0.0166 0.0277
Echinococcus granulosus peroxidasin 0.0083 0.0663 0.1108
Schistosoma mansoni slit 0.0027 0.0166 0.0277
Echinococcus multilocularis neural cadherin 0.0027 0.0166 0.0277
Echinococcus granulosus delta-like protein 1 0.0027 0.0166 0.0277
Schistosoma mansoni laminin gamma-3 chain 0.0027 0.0166 0.0277
Schistosoma mansoni septate junction protein 0.0027 0.0166 0.0277
Schistosoma mansoni microtubule-associated protein tau 0.0682 0.5989 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0166 0.0435
Brugia malayi hypothetical protein 0.0036 0.0245 0.064
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0123 0.1024 0.2681
Toxoplasma gondii histone lysine methyltransferase SET1 0.0054 0.0406 0.2935
Brugia malayi CXXC zinc finger family protein 0.0028 0.0181 0.0473
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0123 0.1024 0.2681
Schistosoma mansoni mixed-lineage leukemia protein mll 0.006 0.0464 0.0774
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0011 0.0028 0.0047
Onchocerca volvulus 0.0028 0.0181 0.0041
Mycobacterium leprae Probable transmembrane transport protein 0.0262 0.2253 1
Echinococcus granulosus protein jagged 1 0.0027 0.0166 0.0277
Schistosoma mansoni hypothetical protein 0.0027 0.0166 0.0277
Loa Loa (eye worm) hypothetical protein 0.0027 0.0166 0.0435
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0332 0.2878 0.7538
Echinococcus granulosus dnaJ subfamily B 0.0404 0.3521 0.5879
Plasmodium falciparum carbonic anhydrase 0.0123 0.1024 1
Brugia malayi EGF-like domain containing protein 0.0027 0.0166 0.0435
Echinococcus multilocularis protein jagged 1 0.0027 0.0166 0.0277
Schistosoma mansoni hypothetical protein 0.0404 0.3521 0.5879
Loa Loa (eye worm) hypothetical protein 0.0027 0.0166 0.0435
Trichomonas vaginalis conserved hypothetical protein 0.1133 1 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0332 0.2878 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0166 0.0435
Loa Loa (eye worm) hypothetical protein 0.0027 0.0166 0.0435
Brugia malayi EGF-like domain containing protein 0.0027 0.0166 0.0435
Brugia malayi EGF-like domain containing protein 0.0027 0.0166 0.0435
Schistosoma mansoni Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)] 0.0027 0.0166 0.0277
Echinococcus granulosus microtubule associated protein 2 0.0682 0.5989 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0166 0.0435
Onchocerca volvulus Putative sulfate transporter 0.0226 0.1941 0.486
Loa Loa (eye worm) hypothetical protein 0.0027 0.0166 0.0435
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative 0.0027 0.0166 0.0435
Brugia malayi Calcium binding EGF domain containing protein 0.0027 0.0166 0.0435
Echinococcus granulosus protein jagged 2 0.0027 0.0166 0.0277
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0007 0.0017
Echinococcus multilocularis carbonic anhydrase 0.0123 0.1024 0.171
Loa Loa (eye worm) hypothetical protein 0.0123 0.1024 0.2681
Echinococcus granulosus fibropellin Ia 0.0027 0.0166 0.0277
Leishmania major carbonic anhydrase family protein, putative 0.0055 0.0414 0.0969
Echinococcus multilocularis carbonic anhydrase II 0.0332 0.2878 0.4806
Loa Loa (eye worm) hypothetical protein 0.0148 0.124 0.3249
Echinococcus granulosus neural cadherin 0.0027 0.0166 0.0277
Schistosoma mansoni hypothetical protein 0.0027 0.0166 0.0277
Onchocerca volvulus 0.0083 0.0663 0.1362
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0007 0.0011
Schistosoma mansoni carbonic anhydrase-related 0.0123 0.1024 0.171
Loa Loa (eye worm) hypothetical protein 0.0027 0.0166 0.0435
Echinococcus multilocularis slit 2 protein 0.0027 0.0166 0.0277
Giardia lamblia High cysteine protein 0.0027 0.0166 0.5
Brugia malayi hypothetical protein 0.0438 0.3818 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0332 0.2878 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0332 0.2878 0.4806
Echinococcus multilocularis muscleblind protein 0.0148 0.124 0.2071
Onchocerca volvulus Peroxidase homolog 0.0083 0.0663 0.1362
Brugia malayi Animal haem peroxidase family protein 0.0083 0.0663 0.1737
Brugia malayi Animal haem peroxidase family protein 0.0083 0.0663 0.1737
Schistosoma mansoni notch 0.0027 0.0166 0.0277
Brugia malayi Animal haem peroxidase family protein 0.0083 0.0663 0.1737
Loa Loa (eye worm) hypothetical protein 0.0083 0.0663 0.1737
Brugia malayi Blistered cuticle protein 3 0.0083 0.0663 0.1737
Loa Loa (eye worm) hypothetical protein 0.0123 0.1024 0.2681
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0011 0.0028 0.0047
Loa Loa (eye worm) hypothetical protein 0.0083 0.0663 0.1737
Loa Loa (eye worm) hypothetical protein 0.0083 0.0663 0.1737
Loa Loa (eye worm) hypothetical protein 0.0083 0.0663 0.1737
Echinococcus granulosus neurogenic locus notch protein 4 0.0027 0.0166 0.0277
Loa Loa (eye worm) hypothetical protein 0.0027 0.0166 0.0435
Echinococcus multilocularis Protein lozenge 0.0055 0.0416 0.0695
Brugia malayi Cadherin domain containing protein 0.0027 0.0166 0.0435
Schistosoma mansoni carbonic anhydrase-related 0.0123 0.1024 0.171
Echinococcus multilocularis neurogenic locus notch protein 0.0027 0.0166 0.0277
Plasmodium falciparum inorganic anion exchanger, inorganic anion antiporter 0.0036 0.0249 0.1135
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0332 0.2878 0.7538
Echinococcus granulosus protein jagged 1 0.0027 0.0166 0.0277
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0332 0.2878 0.7538
Echinococcus granulosus notch 0.0027 0.0166 0.0277
Schistosoma mansoni carbonic anhydrase 0.0055 0.0414 0.0692
Echinococcus multilocularis protein jagged 1 0.0027 0.0166 0.0277
Loa Loa (eye worm) hypothetical protein 0.0083 0.0663 0.1737
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0316 0.2739 0.0669
Loa Loa (eye worm) hypothetical protein 0.0027 0.0166 0.0435
Brugia malayi EGF-like domain containing protein 0.0027 0.0166 0.0435
Echinococcus granulosus muscleblind protein 0.0148 0.124 0.2071
Loa Loa (eye worm) hypothetical protein 0.0148 0.124 0.3249
Loa Loa (eye worm) hypothetical protein 0.0438 0.3818 1
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0245 0.0408
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0332 0.2878 0.4806
Loa Loa (eye worm) Notch2 0.0027 0.0166 0.0435
Schistosoma mansoni lozenge 0.0055 0.0416 0.0695
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0123 0.1024 0.2681
Schistosoma mansoni carbonic anhydrase-related 0.0123 0.1024 0.171
Loa Loa (eye worm) hypothetical protein 0.0027 0.0166 0.0435
Schistosoma mansoni hypothetical protein 0.0027 0.0166 0.0277
Schistosoma mansoni notch 0.0027 0.0166 0.0277
Echinococcus granulosus neurogenic locus notch protein 0.0027 0.0166 0.0277
Schistosoma mansoni hypothetical protein 0.0011 0.0028 0.0047
Loa Loa (eye worm) hypothetical protein 0.0027 0.0166 0.0435
Loa Loa (eye worm) carbonic anhydrase 3 0.0332 0.2878 0.7538
Echinococcus granulosus slit 2 protein 0.0027 0.0166 0.0277
Schistosoma mansoni peroxidasin 0.0083 0.0663 0.1108
Toxoplasma gondii EGF family domain-containing protein 0.0027 0.0166 0.0184
Echinococcus granulosus neurogenic locus protein delta 0.0027 0.0166 0.0277
Echinococcus multilocularis notch 0.0027 0.0166 0.0277
Loa Loa (eye worm) runx1 0.0055 0.0416 0.1091
Loa Loa (eye worm) hypothetical protein 0.0027 0.0166 0.0435
Echinococcus multilocularis carbonic anhydrase 0.0123 0.1024 0.171
Echinococcus granulosus protein jagged 2 0.0027 0.0166 0.0277
Echinococcus granulosus neurogenic locus notch protein 0.0027 0.0166 0.0277
Brugia malayi Calcium binding EGF domain containing protein 0.0027 0.0166 0.0435
Loa Loa (eye worm) hypothetical protein 0.0027 0.0166 0.0435
Loa Loa (eye worm) animal heme peroxidase 0.0083 0.0663 0.1737
Echinococcus granulosus carbonic anhydrase 0.0123 0.1024 0.171
Schistosoma mansoni hypothetical protein 0.0027 0.0166 0.0277
Echinococcus multilocularis carbonic anhydrase 0.0123 0.1024 0.171
Toxoplasma gondii hypothetical protein 0.0123 0.1024 1
Schistosoma mansoni cpg binding protein 0.003 0.0195 0.0326
Schistosoma mansoni carbonic anhydrase 0.0123 0.1024 0.171
Schistosoma mansoni cpg binding protein 0.0028 0.0181 0.0302
Loa Loa (eye worm) hypothetical protein 0.0083 0.0663 0.1737
Brugia malayi MH2 domain containing protein 0.0118 0.0977 0.2559
Loa Loa (eye worm) notch protein 0.0027 0.0166 0.0435
Echinococcus multilocularis fat cadherin tumor suppressor 0.0027 0.0166 0.0277
Plasmodium vivax sulfate transporter, putative 0.0036 0.0249 1
Schistosoma mansoni hypothetical protein 0.0027 0.0166 0.0277
Loa Loa (eye worm) transcription factor SMAD2 0.0118 0.0977 0.2559
Loa Loa (eye worm) hypothetical protein 0.0027 0.0166 0.0435
Schistosoma mansoni notch 0.0027 0.0166 0.0277
Loa Loa (eye worm) hypothetical protein 0.0027 0.0166 0.0435
Brugia malayi EGF-like domain containing protein 0.0027 0.0166 0.0435
Echinococcus multilocularis peroxidasin 0.0083 0.0663 0.1108
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0007 0.0011
Entamoeba histolytica carbonic anhydrase, putative 0.0055 0.0414 1
Toxoplasma gondii inorganic anion transporter, sulfate permease (SulP) family protein 0.0036 0.0249 0.1135
Schistosoma mansoni hypothetical protein 0.0027 0.0166 0.0277
Onchocerca volvulus 0.0438 0.3818 1
Loa Loa (eye worm) hypothetical protein 0.0438 0.3818 1
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0006 0.0015
Brugia malayi EGF-like domain containing protein 0.0027 0.0166 0.0435
Echinococcus granulosus carbonic anhydrase II 0.0332 0.2878 0.4806
Brugia malayi hypothetical protein 0.0025 0.015 0.0393

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Antiviral activity against influenza virus A virus A/PR/8/34 (H1N1) at 100 uM ChEMBL. 17035034
Activity (functional) 0 Antiviral activity against influenza A virus A/USSR/92/77 (H1N1) at 100 uM ChEMBL. 17035034
Activity (functional) 0 Antiviral activity against influenza A virus A/NWS/33 (H1N1) at 100 uM ChEMBL. 17035034
Activity (functional) 0 Antiviral activity against influenza B virus B/Lee at 100 uM ChEMBL. 17035034
Activity (functional) 0 Antiviral activity against influenza B virus B/Singapore/222/79 at 100 uM ChEMBL. 17035034
Activity (ADMET) 0 Cytotoxicity against MDCK cells at 100 uM by MTT assay ChEMBL. 17035034
Activity (functional) 0 Inhibition of influenza A virus A/Aichi/2/68 virus proliferation in MDCK cells ChEMBL. 17035034
Activity (functional) = 30 % Inhibition of influenza A virus A/Aichi/2/68 proliferation in MDCK cells at 10 uM relative to control ChEMBL. 17035034

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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