Detailed information for compound 1133159

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 757.769 | Formula: C39H44N5O9P
  • H donors: 4 H acceptors: 5 LogP: 4.84 Rotable bonds: 22
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(N[C@@H](C(=O)N[C@H](C(=O)NC(P(=O)(Oc1ccccc1)Oc1ccccc1)c1ccc(cc1)C(=N)N)C)CC(=O)OC(C)(C)C)OCc1ccccc1
  • InChi: 1S/C39H44N5O9P/c1-26(42-36(47)32(24-33(45)51-39(2,3)4)43-38(48)50-25-27-14-8-5-9-15-27)35(46)44-37(29-22-20-28(21-23-29)34(40)41)54(49,52-30-16-10-6-11-17-30)53-31-18-12-7-13-19-31/h5-23,26,32,37H,24-25H2,1-4H3,(H3,40,41)(H,42,47)(H,43,48)(H,44,46)/t26-,32+,37?/m0/s1
  • InChiKey: QHMWQKQYCKXRJJ-NIRLGPFISA-N  


Substructure search Similarity search

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) nuclear Hormone Receptor family member 0.0025 0.0754 0.119
Brugia malayi photoreceptor-specific nuclear receptor 0.0025 0.0754 0.1167
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0025 0.0754 0.0754
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0025 0.0754 0.1167
Loa Loa (eye worm) hypothetical protein 0.0025 0.0754 0.119
Loa Loa (eye worm) hypothetical protein 0.009 0.6248 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0025 0.0754 0.0852
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0025 0.0754 0.0754
Schistosoma mansoni steroid hormone receptor ad4bp 0.0025 0.0754 0.0754
Loa Loa (eye worm) hypothetical protein 0.0025 0.0754 0.119
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0025 0.0754 0.1167
Loa Loa (eye worm) hypothetical protein 0.0025 0.0754 0.119
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0025 0.0754 0.1167
Schistosoma mansoni nuclear hormone receptor 0.0025 0.0754 0.0754
Echinococcus granulosus nuclear factor of activated T cells 5 0.0085 0.582 0.582
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0025 0.0754 0.119
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0025 0.0754 0.1167
Loa Loa (eye worm) hypothetical protein 0.0025 0.0754 0.119
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0025 0.0754 0.1167
Brugia malayi Steroid receptor seven-up type 2 0.0025 0.0754 0.1167
Brugia malayi steroid hormone receptor 0.0025 0.0754 0.1167
Schistosoma mansoni jun-related protein 0.0075 0.4989 0.4989
Echinococcus granulosus ecdysone induced protein 78C 0.0025 0.0754 0.0754
Loa Loa (eye worm) steroid hormone receptor 0.0025 0.0754 0.119
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0025 0.0754 0.0754
Brugia malayi bZIP transcription factor family protein 0.0092 0.6464 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0754 0.119
Echinococcus multilocularis ecdysone induced protein 78C 0.0025 0.0754 0.0852
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0025 0.0754 0.1167
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0025 0.0754 0.0754
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0025 0.0754 0.119
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0025 0.0754 0.0754
Onchocerca volvulus 0.0072 0.4773 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0025 0.0754 0.0852
Brugia malayi nuclear receptor NHR-88 0.0025 0.0754 0.1167
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0017 0.0012 0.0012
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0025 0.0754 0.0754
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0025 0.0754 0.0754
Brugia malayi hypothetical protein 0.0072 0.4773 0.7384
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0025 0.0754 0.0754
Schistosoma mansoni thyroid hormone receptor 0.0025 0.0754 0.0754
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0025 0.0754 0.1167
Echinococcus multilocularis FTZ F1 alpha 0.0025 0.0754 0.0852
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0025 0.0754 0.0754
Loa Loa (eye worm) hypothetical protein 0.0025 0.0754 0.119
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0025 0.0754 0.1167
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0025 0.0754 0.1167
Echinococcus granulosus jun protein 0.0092 0.6464 0.6464
Brugia malayi ecdysteroid receptor 0.0025 0.0754 0.1167
Schistosoma mansoni retinoic acid receptor RXR 0.0134 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0025 0.0754 0.119
Echinococcus multilocularis jun protein 0.0092 0.6464 0.7299
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0025 0.0754 0.119
Schistosoma mansoni thyroid hormone receptor 0.0025 0.0754 0.0754
Brugia malayi Nuclear hormone receptor-like 1 0.0025 0.0754 0.1167
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0025 0.0754 0.1167
Echinococcus granulosus FTZ F1 alpha 0.0025 0.0754 0.0754
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0025 0.0754 0.119
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0025 0.0754 0.0852
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0025 0.0754 0.1167
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0025 0.0754 0.0852
Loa Loa (eye worm) hypothetical protein 0.0025 0.0754 0.119
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0025 0.0754 0.1167
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0092 0.6464 0.6464
Schistosoma mansoni hypothetical protein 0.0075 0.4989 0.4989
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.012 0.8856 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0025 0.0754 0.0852
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0025 0.0754 0.0754
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0025 0.0754 0.0754
Schistosoma mansoni coup transcription factor 0.0025 0.0754 0.0754
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0025 0.0754 0.119
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0092 0.6464 0.7299
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0025 0.0754 0.1167
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0025 0.0754 0.0754
Schistosoma mansoni RAR-like nuclear receptor 0.0025 0.0754 0.0754
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0085 0.582 0.6572
Brugia malayi nuclear hormone receptor 0.0025 0.0754 0.1167
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0025 0.0754 0.0852
Loa Loa (eye worm) hypothetical protein 0.0025 0.0754 0.119
Echinococcus granulosus Ankyrin 0.0017 0.0012 0.0012
Echinococcus multilocularis thyroid hormone receptor alpha 0.0025 0.0754 0.0852
Echinococcus multilocularis Ankyrin 0.0017 0.0012 0.0014

Activities

Activity type Activity value Assay description Source Reference
K obs / 1 (binding) M-1 s-1 Compound was evaluated to inhibit rat granzyme K; No inhibition ChEMBL. 9632362
K obs / 1 (binding) = 3 M-1 s-1 Inhibition of mast cell tryptase ChEMBL. 9632362
K obs / 1 (binding) = 280 M-1 s-1 Inhibition of human granzyme A ChEMBL. 9632362
K obs / 1 (binding) = 2000 M-1 s-1 Inhibition of bovine trypsin ChEMBL. 9632362

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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