Detailed information for compound 1342260

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 484.929 | Formula: C25H25ClN2O6
  • H donors: 1 H acceptors: 3 LogP: 3 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1)C1N(CCN2CCOCC2)C(=O)C(=C1C(=O)c1ccc2c(c1)OCCO2)O
  • InChi: 1S/C25H25ClN2O6/c26-18-3-1-2-16(14-18)22-21(23(29)17-4-5-19-20(15-17)34-13-12-33-19)24(30)25(31)28(22)7-6-27-8-10-32-11-9-27/h1-5,14-15,22,30H,6-13H2
  • InChiKey: QBWRRWOKRUXQFB-UHFFFAOYSA-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 GNAS complex locus Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.035 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.035 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.035 1 1
Loa Loa (eye worm) steroid hormone receptor 0.035 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.035 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.035 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.035 1 1
Brugia malayi Steroid receptor seven-up type 2 0.035 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0185 0.0253 0.0253
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.035 1 1
Brugia malayi hypothetical protein 0.0185 0.0253 0.0253
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.035 1 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0185 0.0253 0.0253
Schistosoma mansoni thyroid hormone receptor 0.035 1 1
Brugia malayi nuclear hormone receptor 0.035 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.035 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.035 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.035 1 1
Loa Loa (eye worm) hypothetical protein 0.0185 0.0253 0.0253
Loa Loa (eye worm) hypothetical protein 0.035 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.035 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.035 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.035 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.035 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.035 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.035 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.035 1 0.5
Loa Loa (eye worm) hypothetical protein 0.035 1 1
Brugia malayi nuclear receptor RXR 0.0185 0.0253 0.0253
Brugia malayi Nuclear hormone receptor family member nhr-19 0.035 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.035 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.035 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.035 1 1
Loa Loa (eye worm) hypothetical protein 0.035 1 1
Brugia malayi nuclear receptor NHR-88 0.035 1 1
Brugia malayi hypothetical protein 0.0185 0.0253 0.0253
Echinococcus granulosus ecdysone induced protein 78C 0.035 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.035 1 1
Schistosoma mansoni thyroid hormone receptor 0.035 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.035 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.035 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.035 1 0.5
Loa Loa (eye worm) hypothetical protein 0.035 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0185 0.0253 0.0253
Brugia malayi Nuclear hormone receptor family member nhr-40 0.035 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.035 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.035 1 1
Loa Loa (eye worm) hypothetical protein 0.0185 0.0253 0.0253
Loa Loa (eye worm) hypothetical protein 0.035 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.035 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.035 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.035 1 1
Schistosoma mansoni nuclear hormone receptor 0.035 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.035 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.035 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.035 1 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0185 0.0253 0.0253
Loa Loa (eye worm) hypothetical protein 0.0185 0.0253 0.0253
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.035 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.035 1 1
Echinococcus multilocularis FTZ F1 alpha 0.035 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.035 1 1
Loa Loa (eye worm) hypothetical protein 0.0185 0.0253 0.0253
Onchocerca volvulus Bile acid receptor homolog 0.035 1 0.5
Loa Loa (eye worm) hypothetical protein 0.035 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.035 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.035 1 1
Loa Loa (eye worm) hypothetical protein 0.035 1 1
Brugia malayi steroid hormone receptor 0.035 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0185 0.0253 0.0253
Schistosoma mansoni coup transcription factor 0.035 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.035 1 1
Loa Loa (eye worm) hypothetical protein 0.035 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.035 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.035 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.035 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.035 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.035 1 1
Echinococcus granulosus FTZ F1 alpha 0.035 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.035 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.035 1 1
Onchocerca volvulus 0.035 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0185 0.0253 0.0253

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 19.9526 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

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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