Detailed information for compound 1768631

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 227.686 | Formula: C8H18ClNO4
  • H donors: 5 H acceptors: 4 LogP: -1.14 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC[C@@H]1NC[C@H]([C@H]([C@@H]([C@H]1O)O)O)O.Cl
  • InChi: 1S/C8H17NO4.ClH/c1-2-4-6(11)8(13)7(12)5(10)3-9-4;/h4-13H,2-3H2,1H3;1H/t4-,5+,6-,7+,8+;/m0./s1
  • InChiKey: OEQFWILWZUQDHQ-IPFYXVCYSA-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
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0883 0.1545 0.1545
Loa Loa (eye worm) hypothetical protein 0.0883 0.1545 0.1545
Echinococcus granulosus integrin beta 2 0.1541 0.3985 0.3985
Schistosoma mansoni thyroid hormone receptor 0.0883 0.1545 0.1545
Brugia malayi ecdysteroid receptor 0.0883 0.1545 0.1545
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0883 0.1545 0.1545
Loa Loa (eye worm) hypothetical protein 0.0883 0.1545 0.1545
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0883 0.1545 0.1545
Schistosoma mansoni protein kinase 0.3163 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0883 0.1545 0.1545
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0883 0.1545 0.1545
Echinococcus granulosus ecdysone induced protein 78C 0.0883 0.1545 0.1545
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0883 0.1545 0.1545
Schistosoma mansoni thyroid hormone receptor 0.0883 0.1545 0.1545
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0883 0.1545 0.1545
Onchocerca volvulus Protein ultraspiracle homolog 0.0883 0.1545 0.5
Loa Loa (eye worm) hypothetical protein 0.0883 0.1545 0.1545
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0883 0.1545 0.1545
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0883 0.1545 0.1545
Loa Loa (eye worm) integrin beta-2 0.208 0.5985 0.5985
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0883 0.1545 0.1545
Schistosoma mansoni integrin alpha 0.1016 0.2036 0.2036
Schistosoma mansoni nuclear hormone receptor 0.0883 0.1545 0.1545
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0883 0.1545 0.1545
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0883 0.1545 0.1545
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0883 0.1545 0.1545
Echinococcus multilocularis thyroid hormone receptor alpha 0.0883 0.1545 0.1545
Schistosoma mansoni retinoic acid receptor RXR 0.0883 0.1545 0.1545
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0883 0.1545 0.1545
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0883 0.1545 0.1545
Brugia malayi Integrin alpha pat-2 precursor 0.1016 0.2036 0.2036
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0883 0.1545 0.1545
Brugia malayi Steroid receptor seven-up type 2 0.0883 0.1545 0.1545
Echinococcus granulosus integrin alpha 3 0.0779 0.1157 0.1157
Schistosoma mansoni integrin beta subunit 0.1225 0.2813 0.2813
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0883 0.1545 0.1545
Loa Loa (eye worm) hypothetical protein 0.0883 0.1545 0.1545
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0883 0.1545 0.1545
Schistosoma mansoni RAR-like nuclear receptor 0.0883 0.1545 0.1545
Echinococcus granulosus FTZ F1 alpha 0.0883 0.1545 0.1545
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0883 0.1545 0.1545
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0883 0.1545 0.1545
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0883 0.1545 0.1545
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0883 0.1545 0.1545
Loa Loa (eye worm) hypothetical protein 0.0883 0.1545 0.1545
Loa Loa (eye worm) hypothetical protein 0.056 0.0348 0.0348
Echinococcus granulosus dual specificity mitogen activated protein 0.3163 1 1
Echinococcus multilocularis integrin alpha 3 0.0779 0.1157 0.1157
Loa Loa (eye worm) hypothetical protein 0.0883 0.1545 0.1545
Brugia malayi nuclear receptor NHR-88 0.0883 0.1545 0.1545
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0883 0.1545 0.1545
Schistosoma mansoni coup transcription factor 0.0883 0.1545 0.1545
Loa Loa (eye worm) steroid hormone receptor 0.0883 0.1545 0.1545
Loa Loa (eye worm) hypothetical protein 0.0797 0.1227 0.1227
Loa Loa (eye worm) STE/STE7/MEK7 protein kinase 0.3163 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0883 0.1545 0.1545
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0883 0.1545 0.1545
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0768 0.1119 0.1119
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0883 0.1545 0.1545
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0883 0.1545 0.1545
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.1886 0.5263 0.5263
Brugia malayi photoreceptor-specific nuclear receptor 0.0883 0.1545 0.1545
Echinococcus multilocularis dual specificity mitogen activated protein 0.3163 1 1
Brugia malayi nuclear hormone receptor 0.0883 0.1545 0.1545
Loa Loa (eye worm) STE/STE7/MEK7 protein kinase 0.3163 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0883 0.1545 0.1545
Brugia malayi steroid hormone receptor 0.0883 0.1545 0.1545
Echinococcus multilocularis ecdysone induced protein 78C 0.0883 0.1545 0.1545
Loa Loa (eye worm) integrin alpha pat-2 0.1566 0.4076 0.4076
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0883 0.1545 0.1545
Onchocerca volvulus Bile acid receptor homolog 0.0883 0.1545 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0883 0.1545 0.1545
Onchocerca volvulus 0.0883 0.1545 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0883 0.1545 0.1545
Brugia malayi Integrin beta pat-3 precursor 0.208 0.5985 0.5985
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0883 0.1545 0.1545
Loa Loa (eye worm) hypothetical protein 0.0883 0.1545 0.1545
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0883 0.1545 0.1545
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0883 0.1545 0.1545
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0883 0.1545 0.1545
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0883 0.1545 0.1545
Loa Loa (eye worm) hypothetical protein 0.0768 0.1119 0.1119
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0883 0.1545 0.1545
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0883 0.1545 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0883 0.1545 0.1545
Schistosoma mansoni steroid hormone receptor ad4bp 0.0883 0.1545 0.1545
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0883 0.1545 0.1545
Echinococcus multilocularis integrin beta 2 0.1541 0.3985 0.3985
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0883 0.1545 0.1545
Loa Loa (eye worm) hypothetical protein 0.0883 0.1545 0.1545
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0883 0.1545 0.1545

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 487 uM Inhibition of bovine liver beta-glucosidase ChEMBL. 23611766
IC50 (binding) = 526 uM Inhibition of bovine liver beta-galactosidase ChEMBL. 23611766
Inhibition (binding) = 0 % Inhibition of pig kidney alpha, alpha trehalase at 1000 uM ChEMBL. 23611766
Inhibition (binding) = 0.1 % Inhibition of bovine liver beta-glucuronidase at 1000 uM ChEMBL. 23611766
Inhibition (binding) = 0.2 % Inhibition of Aspergillus niger alpha-glucosidase at 1000 uM ChEMBL. 23611766
Inhibition (binding) = 7.5 % Inhibition of coffee bean alpha-galactosidase at 1000 uM ChEMBL. 23611766
Inhibition (binding) = 23.5 % Inhibition of yeast alpha-glucosidase at 1000 uM ChEMBL. 23611766
Inhibition (binding) = 37.2 % Inhibition of bovine kidney alpha-L-fucosidase at 1000 uM ChEMBL. 23611766

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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