Detailed information for compound 443343

Basic information

Technical information
  • TDR Targets ID: 443343
  • Name: (2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan -2-ylphenoxy)phenyl]acetyl]amino]butanedioic acid
  • MW: 559.202 | Formula: C21H21Br2NO7
  • H donors: 4 H acceptors: 6 LogP: 3.94 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(N[C@H](C(=O)O)CC(=O)O)Cc1cc(Br)c(c(c1)Br)Oc1ccc(c(c1)C(C)C)O
  • InChi: 1S/C21H21Br2NO7/c1-10(2)13-8-12(3-4-17(13)25)31-20-14(22)5-11(6-15(20)23)7-18(26)24-16(21(29)30)9-19(27)28/h3-6,8,10,16,25H,7,9H2,1-2H3,(H,24,26)(H,27,28)(H,29,30)/t16-/m0/s1
  • InChiKey: PVUIJHOHMVLYQT-INIZCTEOSA-N  

Network

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Synonyms

  • (2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3-isopropyl-phenoxy)phenyl]acetyl]amino]butanedioic acid
  • (2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3-isopropylphenoxy)phenyl]-1-oxoethyl]amino]butanedioic acid
  • (2S)-2-[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-yl-phenoxy)phenyl]ethanoylamino]butanedioic acid
  • (2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3-isopropyl-phenoxy)phenyl]acetyl]amino]succinic 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_156853 All targets in OG5_156853
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 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
Loa Loa (eye worm) nuclear hormone receptor-like 1 Get druggable targets OG5_156853 All targets in OG5_156853
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
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 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
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 mansoni thyroid hormone receptor 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 %
Brugia malayi photoreceptor-specific nuclear receptor thyroid hormone receptor, alpha 451 aa 372 aa 25.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus peroxidasin 0.0262 0.0916 0.5
Onchocerca volvulus 0.0262 0.0916 0.5
Mycobacterium tuberculosis Possible alanine rich oxidoreductase 0.1111 1 1
Mycobacterium ulcerans 2-nitropropane dioxygenase 0.1111 1 1
Onchocerca volvulus Dual oxidase homolog 0.0262 0.0916 0.5
Loa Loa (eye worm) hypothetical protein 0.0299 0.1316 0.9644
Brugia malayi Nuclear hormone receptor-like 1 0.0312 0.1454 1
Onchocerca volvulus 0.0262 0.0916 0.5
Onchocerca volvulus Peroxidase homolog 0.0262 0.0916 0.5
Onchocerca volvulus Peroxidase homolog 0.0262 0.0916 0.5
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0301 0.1331 1
Wolbachia endosymbiont of Brugia malayi trans-2-enoyl-ACP reductase, FabK 0.1111 1 1
Onchocerca volvulus Chorion peroxidase homolog 0.0262 0.0916 0.5
Mycobacterium tuberculosis Possible oxidoreductase 0.1111 1 1
Onchocerca volvulus Peroxidasin homolog 0.0262 0.0916 0.5
Trichomonas vaginalis 2-nitropropane dioxygenase precursor, putative 0.1111 1 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0301 0.1331 0.7711
Brugia malayi Nuclear hormone receptor-like 1 0.0301 0.1331 0.7711
Echinococcus multilocularis peroxidasin 0.0262 0.0916 1
Schistosoma mansoni peroxidasin 0.0262 0.0916 1
Mycobacterium ulcerans hypothetical protein 0.1111 1 1
Onchocerca volvulus 0.0262 0.0916 0.5
Schistosoma mansoni peroxidasin 0.0262 0.0916 1
Onchocerca volvulus Peroxidasin homolog 0.0262 0.0916 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 72 % Activity against TRAFalpha1 expressed in CHOK1 cells by alkaline phosphatase reporter gene assay ChEMBL. 17543524
Activity (binding) = 84 % Activity against TRAFbeta expressed in CHOK1 cells by alkaline phosphatse reporter gene assay ChEMBL. 17543524
EC50 (binding) = 1300 nM Activity against TRAFbeta expressed in CHOK1 cells by alkaline phosphatse reporter gene assay ChEMBL. 17543524
EC50 (binding) = 1500 nM Activity against TRAFalpha1 expressed in CHOK1 cells by alkaline phosphatase reporter gene assay ChEMBL. 17543524
IC50 (binding) = 290 nM Binding affinity at human thyroid hormone receptor beta1 expressed in CHOK1 cells ChEMBL. 17543524
IC50 (binding) = 290 nM Binding affinity at human thyroid hormone receptor beta1 expressed in CHOK1 cells ChEMBL. 17543524
IC50 (binding) = 460 nM Binding affinity at human thyroid hormone receptor alpha 1 expressed in CHOK1 cells ChEMBL. 17543524
IC50 (binding) = 460 nM Binding affinity at human thyroid hormone receptor alpha 1 expressed in CHOK1 cells ChEMBL. 17543524
Ratio IC50 (binding) = 0.9 Selectivity ratio of IC50 for thyroid hormone receptor alpha1 to IC50 for thyroid hormone receptor beta1 ChEMBL. 17543524

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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