Detailed information for compound 990445

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 398.389 | Formula: C22H23O5P
  • H donors: 3 H acceptors: 4 LogP: 4.09 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cc(OCP(=O)(O)O)cc(c1Cc1ccc(c(c1)c1ccccc1)O)C
  • InChi: 1S/C22H23O5P/c1-15-10-19(27-14-28(24,25)26)11-16(2)20(15)12-17-8-9-22(23)21(13-17)18-6-4-3-5-7-18/h3-11,13,23H,12,14H2,1-2H3,(H2,24,25,26)
  • InChiKey: GDGHGXAILIZPNP-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, alpha Starlite/ChEMBL References
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
Schistosoma mansoni thyroid hormone receptor 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
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Brugia malayi Nuclear hormone receptor-like 1 Get druggable targets OG5_156853 All targets in OG5_156853
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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_156853 All targets in OG5_156853
Loa Loa (eye worm) nuclear hormone receptor-like 1 Get druggable targets OG5_156853 All targets in OG5_156853
Brugia malayi Nuclear hormone receptor-like 1 Get druggable targets OG5_156853 All targets in OG5_156853
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 hypothetical protein 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
Brugia malayi Nuclear hormone receptor-like 1 Get druggable targets OG5_156853 All targets in OG5_156853

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, alpha 451 aa 372 aa 25.3 %
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
Brugia malayi prolyl oligopeptidase family protein 0.0168 0.2787 0.4458
Brugia malayi Nuclear hormone receptor-like 1 0.0312 0.6253 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0301 0.5977 1
Loa Loa (eye worm) hypothetical protein 0.0299 0.5944 0.9945
Echinococcus granulosus neuropeptide receptor A26 0.0469 1 1
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0056 0.0115 0.0385
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0056 0.0115 1
Brugia malayi amidase 0.0106 0.1308 0.2092
Echinococcus multilocularis neuropeptide s receptor 0.0469 1 1
Toxoplasma gondii 1,3-beta-glucan synthase component protein 0.0206 0.3703 1
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0056 0.0115 1
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0168 0.2787 0.2787
Trichomonas vaginalis CMGC family protein kinase 0.0052 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0176 0.2993 1
Echinococcus granulosus Dipeptidyl peptidase 9 0.0056 0.0115 0.0115
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0056 0.0115 1
Schistosoma mansoni thyroid hormone receptor 0.0176 0.2993 1
Giardia lamblia Kinase, CMGC MAPK 0.0052 0 0.5
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0056 0.0115 1
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.2408 0.2408
Loa Loa (eye worm) prolyl oligopeptidase 0.0168 0.2787 0.4664
Trichomonas vaginalis CMGC family protein kinase 0.0052 0 0.5
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.2408 0.2408
Brugia malayi Nuclear hormone receptor-like 1 0.0301 0.5977 0.9558
Echinococcus granulosus fatty acid amide hydrolase 1 0.0106 0.1308 0.1308
Echinococcus multilocularis thyroid hormone receptor alpha 0.0176 0.2993 0.2993
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0106 0.1308 0.1308
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0168 0.2787 0.9312
Trichomonas vaginalis CMGC family protein kinase 0.0052 0 0.5
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0168 0.2787 0.2787
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0106 0.1308 0.1308
Loa Loa (eye worm) hypothetical protein 0.0106 0.1308 0.2189
Brugia malayi prolyl oligopeptidase family protein 0.0056 0.0115 0.0184
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0056 0.0115 1
Schistosoma mansoni amidase 0.0106 0.1308 0.437
Echinococcus multilocularis neuropeptide receptor A26 0.0469 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0301 0.5977 0.9558
Trichomonas vaginalis CMGC family protein kinase 0.0052 0 0.5
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0056 0.0115 0.0311
Schistosoma mansoni fatty-acid amide hydrolase 0.0106 0.1308 0.437
Echinococcus granulosus fatty acid amide hydrolase 1 0.0106 0.1308 0.1308
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0168 0.2787 0.5
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0056 0.0115 0.0115
Schistosoma mansoni hypothetical protein 0.0152 0.2408 0.8044

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 106 nM Displacement of [125I]3,5,3'-triiodo-L-thyronine His-tagged human recombinant TRbeta1 by scintillation proximity assay ChEMBL. 18975928
Ki (binding) = 1165 nM Displacement of [125I]3,5,3'-triiodo-L-thyronine from His-tagged human recombinant TRalpha1 by scintillation proximity assay ChEMBL. 18975928

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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