Detailed information for compound 55645
Basic information
Technical information
- TDR Targets ID: 55645
- Name: 2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphen oxy)phenyl]acetic acid
- MW: 444.115 | Formula: C17H16Br2O4
-
H donors: 2
H acceptors: 3
LogP: 5.07
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: OC(=O)Cc1cc(Br)c(c(c1)Br)Oc1ccc(c(c1)C(C)C)O
- InChi: 1S/C17H16Br2O4/c1-9(2)12-8-11(3-4-15(12)20)23-17-13(18)5-10(6-14(17)19)7-16(21)22/h3-6,8-9,20H,7H2,1-2H3,(H,21,22)
- InChiKey: FDLOBNTWQDSHPF-UHFFFAOYSA-N
Network
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Synonyms
- 2-[3,5-dibromo-4-(4-hydroxy-3-isopropyl-phenoxy)phenyl]acetic acid
- 2-[3,5-dibromo-4-(4-hydroxy-3-isopropylphenoxy)phenyl]acetic acid
- 2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-yl-phenoxy)phenyl]ethanoic acid
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | thyroid hormone receptor, beta | Starlite/ChEMBL | References |
| Homo sapiens | thyroid hormone receptor, alpha | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
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 |
|---|---|---|---|---|
| Echinococcus multilocularis | thyroid hormone receptor alpha | 0.02 | 0.2608 | 1 |
| Echinococcus granulosus | Mitotic checkpoint protein PRCC C terminal | 0.0152 | 0 | 0.5 |
| Schistosoma mansoni | thyroid hormone receptor | 0.02 | 0.2608 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.02 | 0.2608 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor-like 1 | 0.0313 | 0.877 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| EC50 (binding) | = 0.2 nM | Effect of the compound on CHO-K1 cells stably transfected with Thyroid hormone receptor beta and analkaline phosphate reporter gene downstream thyroid response element TRAF-beta1 was determined | ChEMBL. | 12699376 |
| EC50 (binding) | = 0.2 nM | Activity against TRAFbeta expressed in CHOK1 cells by alkaline phosphatse reporter gene assay | ChEMBL. | 17543524 |
| EC50 (binding) | = 0.2 nM | Effect of the compound on CHO-K1 cells stably transfected with Thyroid hormone receptor beta and analkaline phosphate reporter gene downstream thyroid response element TRAF-beta1 was determined | ChEMBL. | 12699376 |
| EC50 (binding) | = 0.38 nM | Effect of the compound on CHO-K1 cells stably transfected with Thyroid hormone receptor alpha (TRalpha1) and analkaline phosphate reporter gene downstream thyroid response element TRAF-alpha1 was determined | ChEMBL. | 12699376 |
| EC50 (binding) | = 0.38 nM | Activity against TRAFalpha1 expressed in CHOK1 cells by alkaline phosphatase reporter gene assay | ChEMBL. | 17543524 |
| EC50 (binding) | = 0.38 nM | Effect of the compound on CHO-K1 cells stably transfected with Thyroid hormone receptor alpha (TRalpha1) and analkaline phosphate reporter gene downstream thyroid response element TRAF-alpha1 was determined | ChEMBL. | 12699376 |
| ED15 (functional) | = 926 nM day-1 kg-1 | Effect of the compound upon subcutaneous administration on the heart rate in rat was determined | ChEMBL. | 12699376 |
| ED50 (functional) | < 46.2 nM day-1 kg-1 | Effect of the compound upon subcutaneous administration on TSH suppression in rat was determined | ChEMBL. | 12699376 |
| ED50 (functional) | = 95.4 nM day-1 kg-1 | Effect of the compound upon subcutaneous administration on cholesterol in rat was determined | ChEMBL. | 12699376 |
| HR/chol (functional) | = 9.7 | Ratio of ED15HR to that of ED50chol was determined | ChEMBL. | 12699376 |
| IC50 (binding) | = 8.81 | Inhibition of thyroid hormone receptor alpha (unknown origin) | ChEMBL. | 17467994 |
| IC50 (binding) | = 10.02 | Inhibition of human thyroid hormone receptor beta 1 | ChEMBL. | 17524652 |
| IC50 (binding) | = 10.02 | Inhibition of thyroid hormone receptor beta (unknown origin) | ChEMBL. | 17467994 |
| IC50 (binding) | = 0.095 nM | Concentration of the compound required to inhibit 50% of I-T3 binding to hTR1 (Thyroid hormone receptor beta) was determined | ChEMBL. | 12699376 |
| IC50 (binding) | = 0.095 nM | Binding affinity at human thyroid hormone receptor beta1 expressed in CHOK1 cells | ChEMBL. | 17543524 |
| IC50 (binding) | = 0.095 nM | Concentration of the compound required to inhibit 50% of I-T3 binding to hTR1 (Thyroid hormone receptor beta) was determined | ChEMBL. | 12699376 |
| IC50 (binding) | = 0.095 nM | Binding affinity at human thyroid hormone receptor beta1 expressed in CHOK1 cells | ChEMBL. | 17543524 |
| IC50 (binding) | = 1.4 nM | Concentration of the compound required to inhibit 50% of I-T3 binding to hTR1 (Thyroid hormone receptor alpha) was determined | ChEMBL. | 12699376 |
| IC50 (binding) | = 1.4 nM | Binding affinity at human thyroid hormone receptor alpha 1 expressed in CHOK1 cells | ChEMBL. | 17543524 |
| IC50 (binding) | = 1.4 nM | Concentration of the compound required to inhibit 50% of I-T3 binding to hTR1 (Thyroid hormone receptor alpha) was determined | ChEMBL. | 12699376 |
| IC50 (binding) | = 1.4 nM | Binding affinity at human thyroid hormone receptor alpha 1 expressed in CHOK1 cells | ChEMBL. | 17543524 |
| Log IC50 (binding) | = 8.81 | Inhibition of thyroid hormone receptor alpha (unknown origin) | ChEMBL. | 17467994 |
| Log IC50 (binding) | = 10.02 | Inhibition of human thyroid hormone receptor beta 1 | ChEMBL. | 17524652 |
| Log IC50 (binding) | = 10.02 | Inhibition of thyroid hormone receptor beta (unknown origin) | ChEMBL. | 17467994 |
| Ratio (binding) | = 1.9 | Ratio of chronic administration of the compound on TRAF alpha1 receptor to that of chronic administration of the compound on TRAF beta1 receptor was determined | ChEMBL. | 12699376 |
| Ratio (binding) | = 8.7 | Ratio of concentration of the compound required to inhibit 50% of I-T3 binding to hTR-alpha1 to that of concentration of the compound required to inhibit 50% of I-T3 binding to hTR-beta1 was determined | ChEMBL. | 12699376 |
| Ratio (binding) | = 1.9 | Ratio of chronic administration of the compound on TRAF alpha1 receptor to that of chronic administration of the compound on TRAF beta1 receptor was determined | ChEMBL. | 12699376 |
| Ratio (binding) | = 8.7 | Ratio of concentration of the compound required to inhibit 50% of I-T3 binding to hTR-alpha1 to that of concentration of the compound required to inhibit 50% of I-T3 binding to hTR-beta1 was determined | ChEMBL. | 12699376 |
| Ratio IC50 (binding) | = 8.7 | Selectivity ratio of IC50 for thyroid hormone receptor alpha1 to IC50 for thyroid hormone receptor beta1 | ChEMBL. | 17543524 |
| TSH/chol (functional) | < 0.5 | Ratio of ED50TSH to that of ED50chol was determined | ChEMBL. | 12699376 |
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.
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
- ChEMBL: CHEMBL39174
- PubChem: 9933119
Bibliographic References
4 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.