Detailed information for compound 1738846

Basic information

Technical information
  • TDR Targets ID: 1738846
  • Name: 3-[[7-[3-[2-(3-chlorophenyl)ethyl]-4-hydroxyp henoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]am ino]-3-oxopropanoic acid
  • MW: 479.952 | Formula: C27H26ClNO5
  • H donors: 3 H acceptors: 4 LogP: 6.56 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cc(C)c(c2c1CCC2)Oc1ccc(c(c1)CCc1cccc(c1)Cl)O)CC(=O)O
  • InChi: 1S/C27H26ClNO5/c1-16-12-23(29-25(31)15-26(32)33)21-6-3-7-22(21)27(16)34-20-10-11-24(30)18(14-20)9-8-17-4-2-5-19(28)13-17/h2,4-5,10-14,30H,3,6-9,15H2,1H3,(H,29,31)(H,32,33)
  • InChiKey: MLMFTGYMTZJDLY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[[7-[3-[2-(3-chlorophenyl)ethyl]-4-hydroxy-phenoxy]-6-methyl-indan-4-yl]amino]-3-oxo-propanoic acid
  • 3-[[7-[3-[2-(3-chlorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-4-indanyl]amino]-3-oxopropanoic acid
  • 3-[[7-[3-[2-(3-chlorophenyl)ethyl]-4-hydroxy-phenoxy]-6-methyl-indan-4-yl]amino]-3-keto-propionic acid
  • 3-[[7-[3-[2-(3-chlorophenyl)ethyl]-4-hydroxy-phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxo-propanoic acid

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
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 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
Brugia malayi Nuclear hormone receptor-like 1 Get druggable targets OG5_156853 All targets in OG5_156853
Schistosoma mansoni hypothetical protein 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
Schistosoma japonicum ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative 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
Brugia malayi Nuclear hormone receptor-like 1 Get druggable targets OG5_156853 All targets in OG5_156853
Schistosoma japonicum Thyroid hormone receptor alpha, 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
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
Loa Loa (eye worm) nuclear hormone receptor-like 1 Get druggable targets OG5_156853 All targets in OG5_156853
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
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
Toxoplasma gondii peptidase c13 family protein 0.0755 0.188 0.5
Schistosoma mansoni hemoglobinase (C13 family) 0.3255 1 1
Leishmania major GPI-anchor transamidase subunit 8 (GPI8), putative 0.0755 0.188 0.5
Loa Loa (eye worm) peptidase C13 family protein 0.3255 1 1
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.3255 1 1
Schistosoma mansoni hemoglobinase (C13 family) 0.3255 1 1
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.3255 1 1
Plasmodium vivax GPI-anchor transamidase, putative 0.0755 0.188 0.5
Schistosoma mansoni family C13 non-peptidase homologue (C13 family) 0.3255 1 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0301 0.0404 0.0005
Echinococcus granulosus GPI anchor transamidase 0.0755 0.188 0.5
Onchocerca volvulus Legumain homolog 0.3255 1 0.5
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.3255 1 1
Loa Loa (eye worm) hypothetical protein 0.0755 0.188 0.1542
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.3255 1 1
Trypanosoma brucei GPI-anchor transamidase subunit 8 (GPI8) 0.0755 0.188 0.5
Giardia lamblia GPI-anchor transamidase, putative 0.0755 0.188 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0312 0.0441 0.0039
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.3255 1 1
Brugia malayi GPI-anchor transamidase 0.0755 0.188 0.1538
Trypanosoma cruzi cysteine peptidase, Clan CD, family C13, putative 0.0755 0.188 0.5
Entamoeba histolytica GPI-anchor transamidase, putative 0.0755 0.188 0.5
Schistosoma mansoni glycosylphosphatidylinositol:protein transamidase (C13 family) 0.0755 0.188 0.188
Schistosoma mansoni hypothetical protein 0.25 0.7547 0.7547
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.3255 1 1
Echinococcus multilocularis GPI anchor transamidase 0.0755 0.188 1
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.3255 1 1
Plasmodium falciparum GPI-anchor transamidase, putative 0.0755 0.188 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 13 % Agonist activity at human TRalpha expressed in COS1 cells at 10' -5 M after 1 day by luciferase reporter gene assay relative to T3 ChEMBL. 23276448
Activity (binding) = 41 % Agonist activity at human TRbeta expressed in COS1 cells at 10' -5 M after 1 day by luciferase reporter gene assay relative to T3 ChEMBL. 23276448
Ki (binding) = 41 nM Displacement of [125I]-T3 from human TRbeta expressed in insect cells after 16 to 48 hrs by gamma-counting ChEMBL. 23276448
Ki (binding) = 1366 nM Displacement of [125I]-T3 from human TRalpha expressed in insect cells after 16 to 48 hrs by gamma-counting ChEMBL. 23276448

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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