Detailed information for compound 77547

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 404.501 | Formula: C25H28N2O3
  • H donors: 1 H acceptors: 2 LogP: 4.8 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OC)c1ccc(cc1)C(=O)N[C@@H](CCCc1cccnc1)C
  • InChi: 1S/C25H28N2O3/c1-18(6-4-7-19-8-5-15-26-17-19)27-25(28)21-11-9-20(10-12-21)22-13-14-23(29-2)24(16-22)30-3/h5,8-18H,4,6-7H2,1-3H3,(H,27,28)/t18-/m1/s1
  • InChiKey: FBADLTXGBADECK-GOSISDBHSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens platelet-activating factor receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus g-protein coupled receptor platelet-activating factor receptor 342 aa 302 aa 22.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0107 0.1081 0.1088
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0047 0.0289 0.0291
Echinococcus multilocularis expressed conserved protein 0.0089 0.0846 0.0852
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0275 0.0277
Echinococcus granulosus survival motor neuron protein 1 0.0236 0.277 0.6863
Brugia malayi hypothetical protein 0.0236 0.277 0.6388
Schistosoma mansoni hypothetical protein 0.0039 0.0191 0.0441
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0031 0.0083 0.0084
Echinococcus granulosus geminin 0.0333 0.4036 1
Onchocerca volvulus 0.0048 0.0307 0.0968
Loa Loa (eye worm) TAR-binding protein 0.0063 0.0505 0.1165
Schistosoma mansoni hypothetical protein 0.0107 0.1081 0.2489
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.034 0.0783
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0047 0.0289 0.0666
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0054 0.0134
Echinococcus granulosus X box binding protein 1 0.0278 0.332 0.8225
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0275 0.0634
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0047 0.0289 0.0666
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0047 0.0289 0.0666
Echinococcus multilocularis potassium voltage gated channel subfamily A 0.0265 0.3145 0.3167
Onchocerca volvulus Bile acid receptor homolog 0.0047 0.0289 0.0897
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0275 0.0633
Loa Loa (eye worm) hypothetical protein 0.0095 0.0922 0.2125
Brugia malayi Nuclear hormone receptor-like 1 0.0047 0.0289 0.0666
Brugia malayi CHE-14 protein 0.0041 0.0211 0.0486
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0505 0.1164
Mycobacterium tuberculosis Proteasome alpha subunit PrcA; assembles with beta subunit PrcB. 0.0789 1 1
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0356 0.4341 1
Echinococcus multilocularis potassium voltage gated channel protein 0.0277 0.3304 0.3327
Brugia malayi TAR-binding protein 0.0063 0.0505 0.1165
Loa Loa (eye worm) hypothetical protein 0.0047 0.0289 0.0666
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0047 0.0289 0.0666
Schistosoma mansoni hypothetical protein 0.0039 0.0191 0.0441
Loa Loa (eye worm) hypothetical protein 0.0277 0.3304 0.7619
Schistosoma mansoni voltage-gated potassium channel 0.0277 0.3304 0.7611
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0031 0.0083 0.0205
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0047 0.0289 0.0666
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0047 0.0289 0.0666
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0047 0.0289 0.0666
Echinococcus granulosus tar DNA binding protein 0.0063 0.0505 0.1252
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0097 0.0941 0.2167
Schistosoma mansoni retinoic acid receptor RXR 0.0047 0.0289 0.0666
Brugia malayi Isocitrate dehydrogenase 0.0031 0.0083 0.0191
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.0505 0.1165
Schistosoma mansoni hypothetical protein 0.0035 0.013 0.0299
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0047 0.0289 0.0666
Brugia malayi nuclear hormone receptor 0.0047 0.0289 0.0666
Loa Loa (eye worm) hypothetical protein 0.0041 0.0211 0.0486
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0047 0.0289 0.0666
Brugia malayi Steroid receptor seven-up type 2 0.0047 0.0289 0.0666
Echinococcus multilocularis thyroid hormone receptor alpha 0.0047 0.0289 0.0291
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0047 0.0289 0.0666
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0047 0.0289 0.0666
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0031 0.0083 0.0191
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0047 0.0289 0.0291
Echinococcus granulosus expressed conserved protein 0.0089 0.0846 0.2096
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0054 0.0124
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0031 0.0083 0.5
Echinococcus multilocularis tar DNA binding protein 0.0063 0.0505 0.0509
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0275 0.0633
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0047 0.0289 0.0666
Brugia malayi ecdysteroid receptor 0.0047 0.0289 0.0666
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0047 0.0289 0.0666
Loa Loa (eye worm) hypothetical protein 0.0118 0.1226 0.2827
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0047 0.0289 0.0666
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0047 0.0289 0.0666
Entamoeba histolytica hypothetical protein 0.0107 0.1081 1
Brugia malayi steroid hormone receptor 0.0047 0.0289 0.0666
Entamoeba histolytica hypothetical protein 0.0107 0.1081 1
Brugia malayi MH2 domain containing protein 0.0356 0.4336 1
Echinococcus multilocularis geminin 0.0333 0.4036 0.4064
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0047 0.0289 0.0666
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0047 0.0289 0.0666
Brugia malayi RNA binding protein 0.0063 0.0505 0.1165
Brugia malayi hypothetical protein 0.0107 0.1081 0.2492
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0047 0.0289 0.0666
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0047 0.0289 0.0666
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0047 0.0289 0.0666
Loa Loa (eye worm) hypothetical protein 0.0051 0.034 0.0783
Entamoeba histolytica hypothetical protein 0.0107 0.1081 1
Toxoplasma gondii isocitrate dehydrogenase 0.0031 0.0083 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0047 0.0289 0.0716
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0031 0.0083 0.0084
Brugia malayi Niemann-Pick C1 protein precursor 0.0095 0.0922 0.2125
Schistosoma mansoni hypothetical protein 0.0333 0.4036 0.9298
Loa Loa (eye worm) hypothetical protein 0.0047 0.0289 0.0666
Brugia malayi Pre-SET motif family protein 0.0201 0.2309 0.5324
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0275 0.0634
Schistosoma mansoni thyroid hormone receptor 0.0047 0.0289 0.0666
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0275 0.0633
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0201 0.2309 0.5324
Echinococcus granulosus ecdysone induced protein 78C 0.0047 0.0289 0.0716
Onchocerca volvulus Protein ultraspiracle homolog 0.0047 0.0289 0.0897
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0047 0.0289 0.0666
Schistosoma mansoni steroid hormone receptor ad4bp 0.0047 0.0289 0.0666
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0505 0.1164
Schistosoma mansoni coup transcription factor 0.0047 0.0289 0.0666
Loa Loa (eye worm) hypothetical protein 0.0047 0.0289 0.0666
Loa Loa (eye worm) RNA binding protein 0.0063 0.0505 0.1165
Loa Loa (eye worm) hypothetical protein 0.0047 0.0289 0.0666
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0047 0.0289 0.0666
Echinococcus multilocularis X box binding protein 1 0.0278 0.332 0.3343
Schistosoma mansoni transcription factor LCR-F1 0.0107 0.1081 0.2489
Schistosoma mansoni patched 1 0.0041 0.0211 0.0485
Schistosoma mansoni nuclear hormone receptor 0.0047 0.0289 0.0666
Onchocerca volvulus Huntingtin homolog 0.0118 0.1226 0.4476
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0054 0.0054
Loa Loa (eye worm) transcription factor SMAD2 0.0356 0.4336 1
Loa Loa (eye worm) hypothetical protein 0.0118 0.1226 0.2827
Schistosoma mansoni voltage-gated potassium channel 0.0277 0.3304 0.7611
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0047 0.0289 0.0291
Loa Loa (eye worm) hypothetical protein 0.0035 0.013 0.0299
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.034 0.0783
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0031 0.0083 0.0084
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0275 0.0681
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0783 0.9932 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0031 0.0083 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0047 0.0289 0.0716
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.034 0.0783
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0505 0.1164
Loa Loa (eye worm) steroid hormone receptor 0.0047 0.0289 0.0666
Echinococcus multilocularis FTZ F1 alpha 0.0047 0.0289 0.0291
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0041 0.0211 0.0486
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0031 0.0083 0.5
Schistosoma mansoni hypothetical protein 0.0039 0.0191 0.0441
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0031 0.0083 0.5
Echinococcus granulosus potassium voltage gated channel subfamily A 0.0277 0.3304 0.8185
Brugia malayi isocitrate dehydrogenase 0.0031 0.0083 0.0191
Entamoeba histolytica hypothetical protein 0.0107 0.1081 1
Schistosoma mansoni thyroid hormone receptor 0.0047 0.0289 0.0666
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0054 0.0054
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0047 0.0289 0.0666
Loa Loa (eye worm) MH2 domain-containing protein 0.0356 0.4336 1
Schistosoma mansoni survival motor neuron protein 0.0048 0.0307 0.0708
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.004 0.0099
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0505 0.1164
Echinococcus granulosus Niemann Pick C1 protein 0.0095 0.0922 0.2283
Schistosoma mansoni hypothetical protein 0.0278 0.332 0.7648
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0275 0.0277
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0031 0.0083 1
Schistosoma mansoni hypothetical protein 0.0048 0.0307 0.0708
Brugia malayi Pre-SET motif family protein 0.0029 0.0054 0.0124
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0047 0.0289 0.0291
Echinococcus granulosus sterol regulatory element binding protein 0.0041 0.0211 0.0522
Schistosoma mansoni hypothetical protein 0.0333 0.4036 0.9298
Trichomonas vaginalis set domain proteins, putative 0.0229 0.2672 1
Loa Loa (eye worm) hypothetical protein 0.0236 0.277 0.6388
Echinococcus granulosus Protein patched homolog 1 0.0041 0.0211 0.0522
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0054 0.0124
Echinococcus multilocularis survival motor neuron protein 1 0.0236 0.277 0.2789
Echinococcus granulosus Niemann Pick C1 protein 0.0136 0.1456 0.3607
Loa Loa (eye worm) hypothetical protein 0.0029 0.0054 0.0124
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0275 0.0681
Echinococcus multilocularis sterol regulatory element binding protein 0.0041 0.0211 0.0212
Toxoplasma gondii isocitrate dehydrogenase 0.0031 0.0083 1
Schistosoma mansoni hypothetical protein 0.0039 0.0191 0.0441
Loa Loa (eye worm) hypothetical protein 0.0047 0.0289 0.0666
Loa Loa (eye worm) hypothetical protein 0.0047 0.0289 0.0666
Loa Loa (eye worm) hypothetical protein 0.0047 0.0289 0.0666
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit 0.0277 0.3304 0.7619
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0054 0.0124
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0047 0.0289 0.0897
Echinococcus multilocularis protein dispatched 1 0.0047 0.0286 0.0288
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0031 0.0083 0.0084
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0107 0.1081 0.2677
Echinococcus multilocularis Niemann Pick C1 protein 0.0136 0.1456 0.1466
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0047 0.0289 0.0716
Echinococcus multilocularis protein patched 0.0041 0.0211 0.0212
Echinococcus granulosus potassium voltage gated channel protein 0.0277 0.3304 0.8185
Brugia malayi hypothetical protein 0.0118 0.1226 0.2827
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0047 0.0289 0.0666
Echinococcus multilocularis ecdysone induced protein 78C 0.0047 0.0289 0.0291
Mycobacterium ulcerans proteasome PrcA 0.0789 1 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0047 0.0289 0.0666
Brugia malayi nuclear receptor NHR-88 0.0047 0.0289 0.0666
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0031 0.0083 0.5
Echinococcus multilocularis Niemann Pick C1 protein 0.0095 0.0922 0.0928
Onchocerca volvulus 0.0047 0.0289 0.0897
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0047 0.0289 0.0291
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0047 0.0289 0.0716
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0031 0.0083 0.5
Onchocerca volvulus Huntingtin homolog 0.0118 0.1226 0.4476
Brugia malayi photoreceptor-specific nuclear receptor 0.0047 0.0289 0.0666
Echinococcus multilocularis isocitrate dehydrogenase 0.0031 0.0083 0.0084
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0047 0.0289 0.0666
Onchocerca volvulus 0.0229 0.2672 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0031 0.0083 0.0191
Loa Loa (eye worm) hypothetical protein 0.0047 0.0289 0.0666
Loa Loa (eye worm) hypothetical protein 0.005 0.0331 0.0763
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0505 0.1164
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.0307 0.0709
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.0505 0.1165
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0047 0.0289 0.0716
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0047 0.0289 0.0716
Echinococcus granulosus FTZ F1 alpha 0.0047 0.0289 0.0716
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0054 0.0124
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0047 0.0289 0.0716
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.013 0.0299
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0047 0.0289 0.0291
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0047 0.0289 0.0666

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 15 nM Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]-PAF as radioligand. ChEMBL. 2754708
IC50 (binding) = 15 nM Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]-PAF as radioligand. ChEMBL. 2754708
ID50 (functional) = 0.62 mg kg-1 50% inhibitory dose in a guinea pig bronchoconstriction assay of intravenous administration ChEMBL. 2754708
ID50 (functional) = 30 mg kg-1 50% inhibitory dose in a guinea pig bronchoconstriction assay through per oral administration ChEMBL. 2754708
Inhibition (functional) = 29 % Platelet-activating factor-antagonist activity was assessed in guinea pig bronchoconstriction assay through peroral administration at a dose of 50 mg/kg at 6 hr ChEMBL. 2754708
Inhibition (functional) = 65 % Platelet-activating factor-antagonist activity in guinea pig bronchoconstriction assay through intravenous injection at the dose of 1 mg/Kg. ChEMBL. 2754708
Inhibition (functional) = 65 % Platelet-activating factor-antagonist activity in guinea pig bronchoconstriction assay through intravenous injection at the dose of 1 mg/Kg. ChEMBL. 2754708
Inhibition (functional) = 88 % Platelet-activating factor-antagonist activity was assessed in guinea pig bronchoconstriction assay through peroral administration at a dose of 50 mg/kg at 2 hr ChEMBL. 2754708

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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