Detailed information for compound 1050044

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 358.303 | Formula: C18H25Cl2NO2
  • H donors: 0 H acceptors: 1 LogP: 5.35 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCOc1cc(Cl)c(cc1Cl)C(=O)CCN1CC1C
  • InChi: 1S/C18H25Cl2NO2/c1-3-4-5-6-9-23-18-11-15(19)14(10-16(18)20)17(22)7-8-21-12-13(21)2/h10-11,13H,3-9,12H2,1-2H3
  • InChiKey: FWEQPKVOKVCVSZ-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 thyroid hormone receptor, beta Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis thyroid hormone receptor alpha Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni hypothetical protein Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum expressed protein Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal Get druggable targets OG5_134830 All targets in OG5_134830
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi photoreceptor-specific nuclear receptor thyroid hormone receptor, beta 461 aa 414 aa 24.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.1683 0.3706 0.5
Schistosoma mansoni thyroid hormone receptor 0.0164 0.003 1
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0 0.5
Leishmania major malonyl-coa decarboxylase-like protein 0.1683 0.3706 0.5
Schistosoma mansoni thyroid hormone receptor 0.0164 0.003 1
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.1683 0.3706 0.5
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.1683 0.3706 0.5
Loa Loa (eye worm) hypothetical protein 0.4284 1 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0164 0.003 1
Wolbachia endosymbiont of Brugia malayi malonyl-CoA decarboxylase 0.4284 1 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 57 uM Cytotoxicity against human HepG2 cells after 48 hrs by luminescence cell viability assay ChEMBL. 19469546
IC50 (binding) = 5 uM Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay ChEMBL. 19469546

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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