Detailed information for compound 1745443

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 495.997 | Formula: C11H18BF2N2O11P3
  • H donors: 4 H acceptors: 8 LogP: -2.72 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1[nH]c(=O)n(cc1C)[C@H]1CC[C@H](O1)COP(=O)(OP(=O)(C(P(=O)(O)O)(F)F)O)B
  • InChi: 1S/C11H18BF2N2O11P3/c1-6-4-16(10(18)15-9(6)17)8-3-2-7(26-8)5-25-30(12,24)27-29(22,23)11(13,14)28(19,20)21/h4,7-8H,2-3,5,12H2,1H3,(H,22,23)(H,15,17,18)(H2,19,20,21)/t7-,8+,30?/m0/s1
  • InChiKey: UDHJMFCDWCBBKV-KTLAYLPHSA-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
Human immunodeficiency virus 1 Human immunodeficiency virus type 1 reverse transcriptase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Schistosoma mansoni hypothetical protein Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma brucei RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Plasmodium yoelii integrase-related Get druggable targets OG5_139608 All targets in OG5_139608
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 granulosus FTZ F1 alpha 0.0048 0.2617 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0048 0.2617 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0048 0.2617 0.5
Brugia malayi ecdysteroid receptor 0.0048 0.2617 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0048 0.2617 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0048 0.2617 0.5
Brugia malayi steroid hormone receptor 0.0048 0.2617 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0048 0.2617 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0048 0.2617 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0048 0.2617 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0048 0.2617 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0048 0.2617 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.2617 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.2617 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0048 0.2617 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0048 0.2617 0.5
Onchocerca volvulus 0.0048 0.2617 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0048 0.2617 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0048 0.2617 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0048 0.2617 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.2617 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0048 0.2617 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0048 0.2617 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.2617 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.2617 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0048 0.2617 0.5
Brugia malayi nuclear hormone receptor 0.0048 0.2617 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0048 0.2617 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0048 0.2617 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0048 0.2617 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0048 0.2617 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0048 0.2617 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0048 0.2617 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0048 0.2617 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0048 0.2617 0.5
Brugia malayi nuclear receptor NHR-88 0.0048 0.2617 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0048 0.2617 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.2617 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0048 0.2617 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0048 0.2617 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0048 0.2617 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0048 0.2617 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0048 0.2617 0.5
Trypanosoma brucei RNA helicase, putative 0.01 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0048 0.2617 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0048 0.2617 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0048 0.2617 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0048 0.2617 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0048 0.2617 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0048 0.2617 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0048 0.2617 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0048 0.2617 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0048 0.2617 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.2617 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0048 0.2617 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.2617 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0048 0.2617 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0048 0.2617 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0048 0.2617 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.236 uM Inhibitory constant against HIV-1 reverse transcriptase ChEMBL. 15801860

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

No literature references available for this target.

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