Detailed information for compound 1233828

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 404.394 | Formula: C18H16N2O7S
  • H donors: 1 H acceptors: 6 LogP: 1.68 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1Cc2c(C1)cccc2)COC(=O)c1ccc(c(c1)[N+](=O)[O-])[S+](=O)(C)[O-]
  • InChi: 1S/C18H16N2O7S/c1-28(25,26)16-7-6-12(8-15(16)20(23)24)18(22)27-11-17(21)19-9-13-4-2-3-5-14(13)10-19/h2-8H,9-11H2,1H3
  • InChiKey: SACGZXXFSFEUEG-UHFFFAOYSA-N  

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 No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative 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 multilocularis Mitotic checkpoint protein PRCC, C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum expressed protein 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
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 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 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
Echinococcus multilocularis thyroid hormone receptor alpha 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
Echinococcus multilocularis acetylcholinesterase 0.0339 1 1
Onchocerca volvulus 0.0057 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.0339 1 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0057 0 0.5
Echinococcus granulosus acetylcholinesterase 0.0339 1 1
Echinococcus multilocularis carboxylesterase 5A 0.0339 1 1
Schistosoma mansoni thyroid hormone receptor 0.0164 0.3792 0.3792
Schistosoma mansoni hypothetical protein 0.0152 0.3359 0.3359
Onchocerca volvulus 0.0057 0 0.5
Mycobacterium tuberculosis Carboxylesterase LipT 0.0057 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0164 0.3792 0.3792
Trichomonas vaginalis spcc417.12 protein, putative 0.0057 0 0.5
Brugia malayi Carboxylesterase family protein 0.0339 1 1
Loa Loa (eye worm) carboxylesterase 0.0339 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0057 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0339 1 1
Loa Loa (eye worm) hypothetical protein 0.0339 1 1
Echinococcus granulosus acetylcholinesterase 0.0339 1 1
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.3359 0.3359
Echinococcus granulosus carboxylesterase 5A 0.0339 1 1
Onchocerca volvulus 0.0057 0 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0057 0 0.5
Onchocerca volvulus 0.0057 0 0.5
Onchocerca volvulus 0.0057 0 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0339 1 1
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.3359 0.3359
Echinococcus multilocularis thyroid hormone receptor alpha 0.0164 0.3792 0.3792
Mycobacterium ulcerans carboxylesterase, LipT 0.0057 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0339 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 3 um PUBCHEM_BIOASSAY: Secondary Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Texas Red Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1469, 1570, 1479, 1571, 1572 ] ChEMBL. No reference
Potency (functional) = 12.6 um PUBCHEM_BIOASSAY: Gene Reporter Secondary Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2 in a Thyroid Receptor Assay. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1485, 1469, 1570, 1479, 1571, 1572 ] ChEMBL. No reference
Potency (functional) = 19.9 um PUBCHEM_BIOASSAY: Cell Viability Secondary Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1479, 1573, 1571, 1485, 1469, 1572, 1570 ] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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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