Detailed information for compound 276413

Basic information

Technical information
  • TDR Targets ID: 276413
  • Name: 2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphen oxy)phenoxy]acetic acid
  • MW: 460.114 | Formula: C17H16Br2O5
  • H donors: 2 H acceptors: 3 LogP: 5.17 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)COc1cc(Br)c(c(c1)Br)Oc1ccc(c(c1)C(C)C)O
  • InChi: 1S/C17H16Br2O5/c1-9(2)12-5-10(3-4-15(12)20)24-17-13(18)6-11(7-14(17)19)23-8-16(21)22/h3-7,9,20H,8H2,1-2H3,(H,21,22)
  • InChiKey: UUUBSJYRKJGJIB-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-[3,5-dibromo-4-(4-hydroxy-3-isopropyl-phenoxy)phenoxy]acetic acid
  • 2-[3,5-dibromo-4-(4-hydroxy-3-isopropylphenoxy)phenoxy]acetic acid
  • 2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-yl-phenoxy)phenoxy]ethanoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Thyroid hormone receptor beta-1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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
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 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 mansoni thyroid hormone receptor 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
Loa Loa (eye worm) hypothetical protein Thyroid hormone receptor beta-1   461 aa 397 aa 25.4 %
Brugia malayi nuclear hormone receptor Thyroid hormone receptor beta-1   461 aa 405 aa 26.7 %
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 Thyroid hormone receptor beta-1   461 aa 377 aa 24.1 %
Echinococcus multilocularis ecdysone induced protein 78C Thyroid hormone receptor beta-1   461 aa 372 aa 29.3 %
Onchocerca volvulus Thyroid hormone receptor beta-1   461 aa 383 aa 25.6 %
Brugia malayi photoreceptor-specific nuclear receptor Thyroid hormone receptor beta-1   461 aa 409 aa 24.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium ulcerans thymidylate synthase 0.0335 0.6684 1
Brugia malayi hypothetical protein 0.0159 0.2446 0.1925
Trichomonas vaginalis conserved hypothetical protein 0.0159 0.2446 1
Brugia malayi Dihydrofolate reductase 0.024 0.4403 0.5654
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0335 0.6684 1
Mycobacterium ulcerans phosphoribosylamine--glycine ligase 0.033 0.6558 0.9801
Mycobacterium tuberculosis Hypothetical protein 0.0159 0.2446 0.3302
Echinococcus multilocularis thymidylate synthase 0.0335 0.6684 1
Brugia malayi dihydrofolate reductase family protein 0.024 0.4403 0.5654
Echinococcus multilocularis thyroid hormone receptor alpha 0.0164 0.2564 0.215
Onchocerca volvulus 0.0335 0.6684 1
Onchocerca volvulus 0.0073 0.0357 0.0534
Loa Loa (eye worm) dihydrofolate reductase 0.024 0.4403 0.5654
Mycobacterium leprae PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS) 0.0117 0.1436 0.1705
Chlamydia trachomatis dihydrofolate reductase 0.024 0.4403 0.5
Schistosoma mansoni thyroid hormone receptor 0.0164 0.2564 0.215
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0159 0.2446 0.1179
Onchocerca volvulus Putative folylpolyglutamate synthase 0.0117 0.1436 0.2149
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0472 1 1
Echinococcus multilocularis dihydrofolate reductase 0.024 0.4403 0.5654
Treponema pallidum folylpolyglutamate synthetase (folC) 0.0117 0.1436 0.5
Echinococcus granulosus dihydrofolate reductase 0.024 0.4403 0.5654
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.024 0.4403 0.6396
Mycobacterium ulcerans folylpolyglutamate synthase protein FolC 0.0117 0.1436 0.1705
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0472 1 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.024 0.4403 0.6396
Schistosoma mansoni hypothetical protein 0.0152 0.227 0.1589
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.227 0.1589
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0472 1 1
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.227 0.1589
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.024 0.4403 0.6396
Brugia malayi thymidylate synthase 0.0335 0.6684 1
Schistosoma mansoni dihydrofolate reductase 0.024 0.4403 0.5654
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0335 0.6684 1
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT 0.033 0.6558 0.9801
Echinococcus granulosus thymidylate synthase 0.0335 0.6684 1
Mycobacterium tuberculosis Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS) 0.0117 0.1436 0.1705
Schistosoma mansoni thyroid hormone receptor 0.0164 0.2564 0.215
Wolbachia endosymbiont of Brugia malayi phosphoribosylamine--glycine ligase 0.033 0.6558 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0472 1 1
Loa Loa (eye worm) thymidylate synthase 0.0335 0.6684 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0335 0.6684 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0472 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.1 nM Ability to inhibit the bound [125I]-L-T3 rat liver Nuclear L-triiodothyronine receptor is determined in vitro. ChEMBL. 7861417
IC50 (binding) = 0.1 nM Ability to inhibit the bound [125I]-L-T3 rat liver Nuclear L-triiodothyronine receptor is determined in vitro. ChEMBL. 7861417
IC50 (binding) > 5 uM In vitro inhibition of bound [125I]-L-T3 rat plasma membrane 3,5,3'' L-triiodothyronine receptor ChEMBL. 7861417
IC50 (binding) > 5 uM In vitro inhibition of bound [125I]-L-T3 rat plasma membrane 3,5,3'' L-triiodothyronine receptor ChEMBL. 7861417

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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