Detailed information for compound 954227

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 539.395 | Formula: C27H26Cl2F2O5
  • H donors: 3 H acceptors: 4 LogP: 6.07 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(C[C@H](CC(=O)O)O)COc1c(Cl)cc(cc1C(c1ccc(c(c1)C)F)c1ccc(c(c1)C)F)Cl
  • InChi: 1S/C27H26Cl2F2O5/c1-14-7-16(3-5-23(14)30)26(17-4-6-24(31)15(2)8-17)21-9-18(28)10-22(29)27(21)36-13-20(33)11-19(32)12-25(34)35/h3-10,19-20,26,32-33H,11-13H2,1-2H3,(H,34,35)/t19-,20?/m1/s1
  • InChiKey: VRUKSNBTMNSBFT-FIWHBWSRSA-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
Schistosoma mansoni voltage-gated potassium channel 0.0173 1 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.1865 0.2078
Brugia malayi nuclear hormone receptor family member nhr-6 0.0058 0.1865 0.2078
Onchocerca volvulus Protein ultraspiracle homolog 0.0122 0.6431 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0158 0.8972 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0058 0.1865 0.2078
Brugia malayi hypothetical protein 0.0065 0.2354 0.2623
Schistosoma mansoni zinc finger protein 0.0058 0.1865 0.1865
Loa Loa (eye worm) nuclear hormone receptor 0.0058 0.1865 0.2078
Echinococcus granulosus Nuclear hormone receptor HR96 0.0058 0.1865 0.2078
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0065 0.2354 0.2623
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0122 0.6431 0.7168
Loa Loa (eye worm) hypothetical protein 0.0065 0.2354 0.2623
Schistosoma mansoni coup transcription factor 0.0122 0.6431 0.6431
Onchocerca volvulus Bile acid receptor homolog 0.0122 0.6431 1
Schistosoma mansoni thyroid hormone receptor 0.0122 0.6431 0.6431
Brugia malayi Nuclear hormone receptor E75 0.0058 0.1865 0.2078
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0122 0.6431 0.7168
Loa Loa (eye worm) nuclear receptor NHR-67 0.0058 0.1865 0.2078
Loa Loa (eye worm) hypothetical protein 0.0058 0.1865 0.2078
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0122 0.6431 0.7168
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0046 0.1028 0.1145
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0122 0.6431 0.7168
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0122 0.6431 0.7168
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0122 0.6431 0.7168
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0122 0.6431 0.7168
Schistosoma mansoni voltage-gated potassium channel 0.0046 0.1028 0.1028
Brugia malayi nuclear hormone receptor 0.0058 0.1865 0.2078
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0122 0.6431 0.7168
Loa Loa (eye worm) hypothetical protein 0.0058 0.1865 0.2078
Loa Loa (eye worm) hypothetical protein 0.0065 0.2354 0.2623
Loa Loa (eye worm) hypothetical protein 0.0122 0.6431 0.7168
Echinococcus granulosus nuclear receptor nhr 48 0.0058 0.1865 0.2078
Brugia malayi hypothetical protein 0.0065 0.2354 0.2623
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0158 0.8972 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0122 0.6431 0.7168
Brugia malayi orphan nuclear receptor NR2E1 0.0058 0.1865 0.2078
Schistosoma mansoni nuclear hormone receptor 0.0122 0.6431 0.6431
Schistosoma mansoni nuclear receptor 0.0058 0.1865 0.1865
Loa Loa (eye worm) hypothetical protein 0.0058 0.1865 0.2078
Brugia malayi hypothetical protein 0.0058 0.1865 0.2078
Echinococcus granulosus thyroid hormone receptor alpha 0.0058 0.1865 0.2078
Schistosoma mansoni voltage-gated potassium channel 0.0046 0.1028 0.1028
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0122 0.6431 0.6431
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0122 0.6431 0.7168
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0122 0.6431 0.7168
Loa Loa (eye worm) hypothetical protein 0.0065 0.2354 0.2623
Brugia malayi conserved hypotetical protein 0.0058 0.1865 0.2078
Brugia malayi nuclear hormone receptor family member odr-7 0.0058 0.1865 0.2078
Loa Loa (eye worm) hypothetical protein 0.0122 0.6431 0.7168
Loa Loa (eye worm) hypothetical protein 0.0058 0.1865 0.2078
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0122 0.6431 0.7168
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0122 0.6431 0.7168
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0122 0.6431 0.7168
Brugia malayi nuclear receptor NHR-67 0.0058 0.1865 0.2078
Loa Loa (eye worm) DR-78 0.0058 0.1865 0.2078
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0122 0.6431 0.7168
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0122 0.6431 0.6431
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0122 0.6431 0.7168
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0122 0.6431 0.7168
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0058 0.1865 0.2078
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0158 0.8972 1
Brugia malayi nuclear receptor RXR 0.0058 0.1865 0.2078
Echinococcus multilocularis FTZ F1 alpha 0.0122 0.6431 0.7168
Brugia malayi tailless protein 0.0058 0.1865 0.2078
Brugia malayi nuclear receptor NHR-88 0.0122 0.6431 0.7168
Loa Loa (eye worm) hypothetical protein 0.0065 0.2354 0.2623
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0122 0.6431 0.6431
Loa Loa (eye worm) hypothetical protein 0.0122 0.6431 0.7168
Echinococcus granulosus Nuclear hormone receptor HR96 0.0058 0.1865 0.2078
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0122 0.6431 0.7168
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0122 0.6431 0.7168
Echinococcus multilocularis voltage gated potassium channel 0.0046 0.1028 0.1145
Brugia malayi Nuclear hormone receptor E75 0.0058 0.1865 0.2078
Echinococcus granulosus ecdysone induced protein 78C 0.0122 0.6431 0.7168
Schistosoma mansoni nuclear receptor nhr-48 0.0058 0.1865 0.1865
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0148 0.8236 1
Brugia malayi nuclear receptor RXR 0.0065 0.2354 0.2623
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0058 0.1865 0.2078
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0058 0.1865 0.2078
Brugia malayi ecdysteroid receptor 0.0122 0.6431 0.7168
Brugia malayi nuclear receptor NHR-88 0.0058 0.1865 0.2078
Loa Loa (eye worm) hypothetical protein 0.0058 0.1865 0.2078
Brugia malayi Nuclear hormone receptor-like 1 0.0065 0.2354 0.2623
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0065 0.2354 0.2354
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0122 0.6431 0.7168
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0122 0.6431 0.6431
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0058 0.1865 0.2078
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0122 0.6431 0.7168
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0122 0.6431 0.7168
Loa Loa (eye worm) hypothetical protein 0.0065 0.2354 0.2623
Loa Loa (eye worm) hypothetical protein 0.0058 0.1865 0.2078
Schistosoma mansoni steroid hormone receptor ad4bp 0.0122 0.6431 0.6431
Brugia malayi hypothetical protein 0.0058 0.1865 0.2078
Schistosoma mansoni nuclear receptor 0.0058 0.1865 0.1865
Echinococcus granulosus FTZ F1 alpha 0.0122 0.6431 0.7168
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0058 0.1865 0.2078
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0122 0.6431 0.6431
Schistosoma mansoni thyroid hormone receptor 0.0122 0.6431 0.6431
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0148 0.8236 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.1865 0.2078
Brugia malayi Nuclear hormone receptor-like 1 0.0065 0.2354 0.2623
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0122 0.6431 0.7168
Loa Loa (eye worm) hypothetical protein 0.0122 0.6431 0.7168
Loa Loa (eye worm) hypothetical protein 0.0122 0.6431 0.7168
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0058 0.1865 0.1865
Loa Loa (eye worm) hypothetical protein 0.0122 0.6431 0.7168
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0058 0.1865 0.2078
Brugia malayi Steroid receptor seven-up type 2 0.0122 0.6431 0.7168
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0122 0.6431 0.7168
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0046 0.1028 0.1145
Loa Loa (eye worm) hypothetical protein 0.0137 0.7495 0.8354
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0122 0.6431 0.7168
Echinococcus multilocularis ecdysone induced protein 78C 0.0122 0.6431 0.7168
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0158 0.8972 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.1865 0.2078
Loa Loa (eye worm) steroid hormone receptor 0.0122 0.6431 0.7168
Loa Loa (eye worm) hypothetical protein 0.0122 0.6431 0.7168
Brugia malayi steroid hormone receptor 0.0122 0.6431 0.7168
Schistosoma mansoni RAR-like nuclear receptor 0.0122 0.6431 0.6431
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0122 0.6431 0.7168
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0122 0.6431 0.7168
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0122 0.6431 1
Echinococcus granulosus voltage gated potassium channel 0.0046 0.1028 0.1145
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0122 0.6431 0.7168
Loa Loa (eye worm) hypothetical protein 0.0046 0.1028 0.1145
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0122 0.6431 0.7168
Loa Loa (eye worm) hypothetical protein 0.0058 0.1865 0.2078
Echinococcus multilocularis nuclear receptor nhr 48 0.0058 0.1865 0.2078
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0122 0.6431 0.7168
Onchocerca volvulus 0.0122 0.6431 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0122 0.6431 0.7168
Brugia malayi Nuclear hormone receptor-like 1 0.0122 0.6431 0.7168
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0065 0.2354 0.2623
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0046 0.1028 0.1145
Loa Loa (eye worm) hypothetical protein 0.0058 0.1865 0.2078
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0122 0.6431 0.7168
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0058 0.1865 0.1865
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0065 0.2354 0.2354
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0058 0.1865 0.2078
Loa Loa (eye worm) hypothetical protein 0.0122 0.6431 0.7168
Echinococcus multilocularis thyroid hormone receptor alpha 0.0122 0.6431 0.7168
Schistosoma mansoni nuclear hormone receptor 0.0058 0.1865 0.1865
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0065 0.2354 0.2623
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0122 0.6431 0.7168
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0058 0.1865 0.2078
Brugia malayi nuclear hormone receptor 0.0122 0.6431 0.7168
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0122 0.6431 0.6431
Loa Loa (eye worm) hypothetical protein 0.0058 0.1865 0.2078
Loa Loa (eye worm) hypothetical protein 0.0058 0.1865 0.2078
Schistosoma mansoni nuclear hormone receptor 0.0058 0.1865 0.1865
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0122 0.6431 0.7168
Brugia malayi ecdysone receptor 0.0058 0.1865 0.2078
Schistosoma mansoni retinoic acid receptor RXR 0.0122 0.6431 0.6431

Activities

No activities found for this compound.

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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