Detailed information for compound 343693

Basic information

Technical information
  • TDR Targets ID: 343693
  • Name: 3-[4-(5-bromo-6-hydroxynaphthalen-1-yl)-3,5-d ichloroanilino]propanoic acid
  • MW: 455.129 | Formula: C19H14BrCl2NO3
  • H donors: 3 H acceptors: 3 LogP: 6.42 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CCNc1cc(Cl)c(c(c1)Cl)c1cccc2c1ccc(c2Br)O
  • InChi: 1S/C19H14BrCl2NO3/c20-19-13-3-1-2-12(11(13)4-5-16(19)24)18-14(21)8-10(9-15(18)22)23-7-6-17(25)26/h1-5,8-9,23-24H,6-7H2,(H,25,26)
  • InChiKey: BTHQJOROLTXSRV-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-[4-(5-bromo-6-hydroxy-1-naphthyl)-3,5-dichloro-anilino]propanoic acid
  • 3-[4-(5-bromo-6-hydroxy-1-naphthyl)-3,5-dichloroanilino]propanoic acid
  • 3-[[4-(5-bromo-6-hydroxy-naphthalen-1-yl)-3,5-dichloro-phenyl]amino]propanoic acid
  • 3-[4-(5-bromo-6-hydroxy-1-naphthyl)-3,5-dichloro-anilino]propionic acid
  • 3-[[4-(5-bromo-6-hydroxynaphthalen-1-yl)-3,5-dichlorophenyl]amino]propanoic acid
  • 3-[[4-(5-bromo-6-hydroxy-1-naphthyl)-3,5-dichloro-phenyl]amino]propanoic acid
  • 3-[[4-(5-bromo-6-hydroxy-1-naphthyl)-3,5-dichlorophenyl]amino]propanoic acid
  • 3-[[4-(5-bromo-6-hydroxy-1-naphthyl)-3,5-dichloro-phenyl]amino]propionic 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) nuclear hormone receptor-like 1 Get druggable targets OG5_156853 All targets in OG5_156853
Echinococcus multilocularis 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
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 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 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
Loa Loa (eye worm) hypothetical protein 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, 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
Loa Loa (eye worm) matrixin family protein 0.005 0.0181 0.0181
Schistosoma mansoni metabotropic glutamate receptor 0.0112 0.1009 0.2244
Echinococcus multilocularis thyroid hormone receptor alpha 0.0176 0.1875 0.4169
Brugia malayi Nuclear hormone receptor-like 1 0.0301 0.3549 0.9582
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0121 0.1132 0.3057
Onchocerca volvulus Matrilysin homolog 0.005 0.0181 0.5
Echinococcus multilocularis glutamate receptor 2 0.0044 0.0089 0.0197
Schistosoma mansoni metabotropic glutamate receptor 0.0065 0.0379 0.0843
Schistosoma mansoni adam (A disintegrin and metalloprotease 0.0065 0.037 0.0824
Brugia malayi Nuclear hormone receptor-like 1 0.0301 0.3549 0.9582
Echinococcus granulosus glutamate receptor 2 0.0044 0.0089 0.0177
Echinococcus granulosus adam 17 protease 0.0408 0.4996 1
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0152 0.1548 0.3442
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0112 0.1009 0.2244
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0044 0.0089 0.0197
Brugia malayi metabotropic glutamate receptor type 2 0.0065 0.0379 0.1023
Brugia malayi metalloprotease disintegrin 16 with thrombospondin type I motif 0.0175 0.1861 0.5025
Echinococcus granulosus metabotropic glutamate receptor 5 0.0165 0.1717 0.3437
Schistosoma mansoni glutamate receptor NMDA 0.0044 0.0089 0.0197
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.0233 0.2637 0.5862
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0083 0.0615 0.1367
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0165 0.1717 0.3818
Echinococcus granulosus a disintegrin and metalloproteinase with 0.0175 0.1861 0.3725
Onchocerca volvulus Matrix metalloproteinase homolog 0.005 0.0181 0.5
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.1547 0.3439
Echinococcus multilocularis adam 0.0065 0.037 0.0824
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0044 0.0089 0.0177
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0044 0.0089 0.0197
Schistosoma mansoni hypothetical protein 0.0152 0.1547 0.3439
Loa Loa (eye worm) hypothetical protein 0.0299 0.353 0.353
Brugia malayi Metabotropic glutamate receptor precursor. 0.0134 0.1301 0.3514
Loa Loa (eye worm) matrixin family protein 0.0055 0.0242 0.0242
Brugia malayi Nuclear hormone receptor-like 1 0.0312 0.3704 1
Echinococcus multilocularis a disintegrin and metalloproteinase with 0.0175 0.1861 0.4138
Brugia malayi hypothetical protein 0.0065 0.037 0.1
Schistosoma mansoni thyroid hormone receptor 0.0176 0.1875 0.4169
Loa Loa (eye worm) hypothetical protein 0.0165 0.1717 0.1717
Schistosoma mansoni thyroid hormone receptor 0.0176 0.1875 0.4169
Schistosoma mansoni ADAM17 peptidase (M12 family) 0.0371 0.4498 1
Echinococcus multilocularis adam 17 protease 0.0371 0.4498 1
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.1547 0.3096
Echinococcus granulosus metabotropic glutamate receptor 2 0.0112 0.1009 0.202
Loa Loa (eye worm) glutamate receptor 0.0134 0.1301 0.1301
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0083 0.0615 0.1231
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0301 0.3549 0.3549
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0044 0.0089 0.0197
Brugia malayi Matrixin family protein 0.0055 0.0242 0.0654
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0044 0.0089 0.0177
Loa Loa (eye worm) glutamate receptor 0.0053 0.021 0.021
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.0233 0.2637 0.5278
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0044 0.0089 0.0197
Schistosoma mansoni ADAMTS5 peptidase (M12 family) 0.0175 0.1861 0.4138
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0044 0.0089 0.0177
Echinococcus granulosus adam 0.0065 0.037 0.0742
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0044 0.0089 0.0177

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.8 nM Inhibitory concentration against cloned human thyroid hormone receptor beta 1 ChEMBL. 16099653
IC50 (binding) = 1.8 nM Inhibitory concentration against cloned human thyroid hormone receptor beta 1 ChEMBL. 16099653
IC50 (binding) = 13 nM Inhibitory concentration against cloned human thyroid hormone receptor alpha 1 ChEMBL. 16099653
IC50 (binding) = 13 nM Inhibitory concentration against cloned human thyroid hormone receptor alpha 1 ChEMBL. 16099653
Selectivity (binding) = 4 Ratio of IC50 of thyroid hormone receptor alpha 1 to that of thyroid hormone receptor beta 1 ChEMBL. 16099653
Selectivity (binding) = 4 Ratio of IC50 of thyroid hormone receptor alpha 1 to that of thyroid hormone receptor beta 1 ChEMBL. 16099653

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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