Detailed information for compound 15235

Basic information

Technical information
  • TDR Targets ID: 15235
  • Name: (2R)-2-azaniumyl-3-[4-(4-hydroxyphenoxy)-3,5- diiodophenyl]propanoate
  • MW: 525.077 | Formula: C15H13I2NO4
  • H donors: 3 H acceptors: 3 LogP: 1.06 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)[C@@H](Cc1cc(I)c(c(c1)I)Oc1ccc(cc1)O)N
  • InChi: 1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m1/s1
  • InChiKey: ZHSOTLOTTDYIIK-CYBMUJFWSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2R)-2-azaniumyl-3-[4-(4-hydroxyphenoxy)-3,5-diiodo-phenyl]propanoate
  • (2R)-2-ammonio-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate
  • (2R)-2-ammonio-3-[4-(4-hydroxyphenoxy)-3,5-diiodo-phenyl]propionate
  • (2R)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid
  • (2R)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodo-phenyl]propanoic acid
  • (2R)-2-azanyl-3-[4-(4-hydroxyphenoxy)-3,5-diiodo-phenyl]propanoic acid
  • (2R)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodo-phenyl]propionic acid
  • EINECS 226-937-7
  • O-(4-Hydroxyphenyl)-3,5-diiodo-D-tyrosine
  • ZINC04258248

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Glutamate NMDA receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) proliferating cell nuclear antigen 0.0038 0.0345 0.1009
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0066 0.1007 0.1007
Leishmania major vacuolar proton translocating ATPase subunit A, putative 0.0042 0.0429 0.0273
Echinococcus multilocularis sodium:potassium transporting ATPase subunit 0.0066 0.1007 0.1007
Brugia malayi V-type ATPase 116kDa subunit family protein 0.0042 0.0429 0.1254
Schistosoma mansoni ATP synthase subunit beta vacuolar 0.017 0.3424 1
Treponema pallidum V-type ATP synthase subunit B 0.017 0.3424 1
Loa Loa (eye worm) vacuolar ATP synthase subunit B 0.017 0.3424 1
Echinococcus multilocularis nervana 2 0.0066 0.1007 0.1007
Mycobacterium tuberculosis Probable ATP synthase alpha chain AtpA 0.0076 0.1227 0.5
Plasmodium vivax vacuolar ATP synthase catalytic subunit A, putative 0.0052 0.0678 0.108
Leishmania major vacuolar ATP synthase subunit b, putative 0.017 0.3424 1
Plasmodium vivax ATP synthase alpha chain, putative 0.0076 0.1227 0.2865
Leishmania major ATPase alpha subunit 0.0046 0.053 0.06
Trypanosoma brucei V-type ATPase, A subunit, putative 0.0052 0.0678 0.108
Entamoeba histolytica V-type ATPase, A subunit, putative 0.0052 0.0678 0.198
Echinococcus granulosus nmda type glutamate receptor 0.0032 0.0206 0.0206
Trypanosoma brucei ATP synthase F1, alpha subunit 0.0046 0.053 0.06
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0066 0.1007 0.1007
Toxoplasma gondii vacuolar proton translocating ATPase subunit A, putative 0.0042 0.0429 0.0273
Mycobacterium tuberculosis Probable ATP synthase beta chain AtpD 0.0076 0.1227 0.5
Plasmodium falciparum V-type proton ATPase subunit a, putative 0.0042 0.0429 0.0273
Mycobacterium ulcerans F0F1 ATP synthase subunit alpha 0.0076 0.1227 1
Trypanosoma brucei ATP synthase F1, alpha subunit 0.0046 0.053 0.06
Echinococcus granulosus nervana 2 0.0066 0.1007 0.1007
Trichomonas vaginalis ATP synthase, putative 0.017 0.3424 1
Leishmania major vacuolar ATP synthase catalytic subunit A, putative 0.0052 0.0678 0.108
Trypanosoma cruzi Vacuolar proton pump subunit B, putative 0.017 0.3424 1
Echinococcus multilocularis proliferating cell nuclear antigen 0.0038 0.0345 0.0345
Trypanosoma cruzi ATP synthase subunit beta, mitochondrial, putative 0.0052 0.0678 0.108
Echinococcus multilocularis nervana 2 0.0066 0.1007 0.1007
Echinococcus granulosus vacuolar ATP synthase subunit b 0.017 0.3424 0.3424
Trichomonas vaginalis proliferating cell nuclear antigen, putative 0.0038 0.0345 0.1009
Onchocerca volvulus ATP synthase subunit alpha, mitochondrial homolog 0.0076 0.1227 1
Schistosoma mansoni ATP synthase alpha subunit vacuolar 0.0052 0.0678 0.198
Toxoplasma gondii vacuolar proton translocating ATPase subunit, putative 0.0042 0.0429 0.0273
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0066 0.1007 0.1007
Entamoeba histolytica vacuolar proton ATPase subunit, putative 0.0042 0.0429 0.1254
Plasmodium vivax vacuolar proton translocating ATPase subunit A, putative 0.0042 0.0429 0.0273
Echinococcus granulosus nervana 2 0.0066 0.1007 0.1007
Trypanosoma brucei ATP synthase subunit beta, mitochondrial 0.0052 0.0678 0.108
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0066 0.1007 0.2942
Plasmodium falciparum V-type proton ATPase catalytic subunit A 0.0052 0.0678 0.108
Leishmania major ATPase beta subunit, putative 0.0052 0.0678 0.108
Echinococcus granulosus ATP synthase subunit beta mitochondrial 0.0052 0.0678 0.0678
Treponema pallidum V-type ATP synthase subunit B 0.017 0.3424 1
Brugia malayi ATP synthase beta chain, mitochondrial precursor, putative 0.0052 0.0678 0.198
Schistosoma mansoni vacuolar proton atpases 0.0042 0.0429 0.1254
Toxoplasma gondii vacuolar ATP synthase subunit b, putative 0.017 0.3424 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.1007 0.2942
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0066 0.1007 0.2942
Trichomonas vaginalis ATP synthase, putative 0.003 0.0156 0.0455
Giardia lamblia Vacuolar ATP synthase catalytic subunit A 0.0052 0.0678 0.108
Echinococcus multilocularis V type proton ATPase 116 kDa subunit a 0.0042 0.0429 0.0429
Trypanosoma cruzi vacuolar proton-ATPase-like protein, putative 0.0042 0.0429 0.0273
Echinococcus granulosus vacuolar H ATPase v1 sector subunit A 0.0052 0.0678 0.0678
Echinococcus multilocularis ATP synthase subunit alpha, mitochondrial 0.0076 0.1227 0.1227
Plasmodium falciparum V-type proton ATPase subunit B 0.017 0.3424 1
Plasmodium vivax ATP synthase subunit beta, mitochondrial, putative 0.0052 0.0678 0.108
Echinococcus multilocularis vacuolar ATP synthase subunit b 0.017 0.3424 0.3424
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0066 0.1007 0.1007
Schistosoma mansoni ATP synthase alpha subunit mitochondrial 0.0076 0.1227 0.3584
Giardia lamblia Vacuolar proton-ATPase subunit, putative 0.0042 0.0429 0.0273
Schistosoma mansoni ATP synthase beta subunit 0.0052 0.0678 0.198
Schistosoma mansoni vacuolar proton atpases 0.0042 0.0429 0.1254
Trypanosoma brucei V-type proton ATPase subunit a, putative 0.0042 0.0429 0.0273
Brugia malayi vacuolar proton pump 0.0042 0.0429 0.1254
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0032 0.0206 0.0206
Giardia lamblia Vacuolar ATP synthase subunit B 0.017 0.3424 1
Echinococcus multilocularis nmda type glutamate receptor 0.0032 0.0206 0.0206
Leishmania major vacuolar proton-ATPase-like protein, putative 0.0042 0.0429 0.0273
Brugia malayi vacuolar proton pump 0.0042 0.0429 0.1254
Toxoplasma gondii vacuolar ATP synthase subunit A, putative 0.0052 0.0678 0.108
Loa Loa (eye worm) V-type ATPase 116kDa subunit family protein 0.0042 0.0429 0.1254
Trypanosoma cruzi vacuolar proton translocating ATPase subunit A, putative 0.0042 0.0429 0.0273
Echinococcus multilocularis nervana 2 0.0066 0.1007 0.1007
Trypanosoma cruzi V-type ATPase, A subunit, putative 0.0052 0.0678 0.108
Entamoeba histolytica proliferating cell nuclear antigen, putative 0.0038 0.0345 0.1009
Plasmodium falciparum ATP synthase F1, alpha subunit 0.0076 0.1227 0.2865
Entamoeba histolytica V-type ATPase, B subunit, putative 0.017 0.3424 1
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0066 0.1007 0.2942
Entamoeba histolytica vacuolar proton ATPase subunit, putative 0.0042 0.0429 0.1254
Brugia malayi vacuolar ATP synthase subunit B 0.017 0.3424 1
Schistosoma mansoni proliferating cell nuclear antigen 0.0038 0.0345 0.1009
Echinococcus multilocularis V type proton ATPase 116 kDa subunit a 0.0042 0.0429 0.0429
Brugia malayi ATP synthase alpha chain, mitochondrial precursor, putative 0.0076 0.1227 0.3584
Trichomonas vaginalis ATP synthase alpha subunit mitochondrial, putative 0.017 0.3424 1
Brugia malayi vacuolar ATP synthase catalytic subunit A, osteoclast isoform 0.0052 0.0678 0.198
Trichomonas vaginalis vacuolar proton ATPase, putative 0.0042 0.0429 0.1254
Plasmodium vivax vacuolar ATP synthase subunit b, putative 0.017 0.3424 1
Loa Loa (eye worm) vacuolar H ATPase family member 0.0052 0.0678 0.198
Echinococcus multilocularis vacuolar H+ ATPase v1 sector subunit A 0.0052 0.0678 0.0678
Echinococcus multilocularis nervana 2 0.0066 0.1007 0.1007
Trypanosoma brucei Vacuolar proton pump subunit B, putative 0.017 0.3424 1
Plasmodium falciparum ATP synthase subunit beta, mitochondrial 0.0052 0.0678 0.108
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0066 0.1007 0.1007
Echinococcus multilocularis ATP synthase subunit beta, mitochondrial 0.0052 0.0678 0.0678
Echinococcus granulosus V type proton ATPase 116 kDa subunit a 0.0042 0.0429 0.0429
Schistosoma mansoni transmemberane protein 0.0066 0.1007 0.2942
Trypanosoma cruzi V-type proton ATPase subunit a, putative 0.0042 0.0429 0.0273
Mycobacterium leprae PROBABLE ATP SYNTHASE ALPHA CHAIN ATPA 0.0076 0.1227 0.5
Mycobacterium leprae PROBABLE ATP SYNTHASE BETA CHAIN ATPD 0.0076 0.1227 0.5
Echinococcus granulosus nervana 2 0.0066 0.1007 0.1007
Loa Loa (eye worm) hypothetical protein 0.0042 0.0429 0.1254
Schistosoma mansoni sodium / potassium ATPase beta chain 0.0066 0.1007 0.2942
Wolbachia endosymbiont of Brugia malayi ATP synthase F0F1 subunit alpha 0.0076 0.1227 1
Toxoplasma gondii ATP synthase beta subunit ATP-B 0.0052 0.0678 0.108
Trichomonas vaginalis vacuolar proton ATPase subunit A4, putative 0.0042 0.0429 0.1254
Echinococcus granulosus nervana 2 0.0066 0.1007 0.1007
Brugia malayi proliferating cell nuclear antigen (PCNA) 0.0038 0.0345 0.1009
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0066 0.1007 0.1007
Entamoeba histolytica vacuolar ATP synthase subunit B, putative 0.003 0.0156 0.0455
Trichomonas vaginalis proliferating cell nuclear antigen, putative 0.0038 0.0345 0.1009
Trichomonas vaginalis ATP synthase beta subunit, putative 0.0052 0.0678 0.198
Schistosoma mansoni vacuolar proton atpases 0.0042 0.0429 0.1254
Loa Loa (eye worm) hypothetical protein 0.0042 0.0429 0.1254
Leishmania major ATPase beta subunit, putative 0.0052 0.0678 0.108
Echinococcus granulosus proliferating cell nuclear antigen 0.0038 0.0345 0.0345
Loa Loa (eye worm) vacuolar proton pump 0.0042 0.0429 0.1254
Chlamydia trachomatis V-type ATP synthase subunit B 0.017 0.3424 1
Echinococcus granulosus sodium:potassium transporting ATPase subunit 0.0066 0.1007 0.1007
Schistosoma mansoni proliferating cell nuclear antigen 0.0038 0.0345 0.1009
Trypanosoma cruzi V-type proton ATPase subunit B, putative 0.017 0.3424 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.1007 0.2942
Echinococcus granulosus V type proton ATPase 116 kDa subunit a 0.0042 0.0429 0.0429
Leishmania major ATPase alpha subunit 0.0046 0.053 0.06
Echinococcus granulosus ATP synthase subunit alpha mitochondrial 0.0076 0.1227 0.1227
Trichomonas vaginalis vacuolar proton ATPase, putative 0.0042 0.0429 0.1254
Echinococcus multilocularis expressed protein 0.0451 1 1
Trypanosoma cruzi V-type ATPase, A subunit, putative 0.0052 0.0678 0.108

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.1 uM Ability to displace [3H]L-689,560 from NMDA receptor glycine site in rat brain membranes ChEMBL. No reference
IC50 (binding) = 4.1 uM Ability to displace [3H]L-689,560 from NMDA receptor glycine site in rat brain membranes ChEMBL. No reference

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

No literature references available for this target.

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