Detailed information for compound 210875

Basic information

Technical information
  • TDR Targets ID: 210875
  • Name: 4-[[5-[(4-carboxyphenyl)methoxy]-3,4-dihydrox y-1,6-bis(phenylmethoxy)hexan-2-yl]oxymethyl] benzoic acid
  • MW: 630.681 | Formula: C36H38O10
  • H donors: 4 H acceptors: 6 LogP: 3.56 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(C(C(OCc1ccc(cc1)C(=O)O)COCc1ccccc1)O)C(OCc1ccc(cc1)C(=O)O)COCc1ccccc1
  • InChi: 1S/C36H38O10/c37-33(31(23-43-19-25-7-3-1-4-8-25)45-21-27-11-15-29(16-12-27)35(39)40)34(38)32(24-44-20-26-9-5-2-6-10-26)46-22-28-13-17-30(18-14-28)36(41)42/h1-18,31-34,37-38H,19-24H2,(H,39,40)(H,41,42)
  • InChiKey: ILKMSPMPYBCBOV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[[5-benzyloxy-1-(benzyloxymethyl)-4-[(4-carboxyphenyl)methoxy]-2,3-dihydroxy-pentoxy]methyl]benzoic acid
  • 4-[[5-benzyloxy-1-(benzyloxymethyl)-4-[(4-carboxyphenyl)methoxy]-2,3-dihydroxypentoxy]methyl]benzoic acid
  • 4-[[5-benzoxy-1-(benzoxymethyl)-4-(4-carboxybenzyl)oxy-2,3-dihydroxy-pentoxy]methyl]benzoic acid
  • 4-[[4-[(4-carboxyphenyl)methoxy]-2,3-dihydroxy-5-(phenylmethoxy)-1-(phenylmethoxymethyl)pentoxy]methyl]benzoic acid
  • 4-[[5-(benzyloxy)-1-(benzyloxymethyl)-4-(4-carboxybenzyl)oxy-2,3-dihydroxy-pentoxy]methyl]benzoic acid

Targets

Known targets for this compound

No curated genes were found associated with this compound

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) hypothetical protein 0.0508 0.1327 0.0939
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0303 0.0428 0.5
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) 0.1528 0.5789 0.5651
Trypanosoma brucei cAMP phosphodiesterase A, putative 0.0303 0.0428 0.0443
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0303 0.0428 0.0114
Trypanosoma cruzi hypothetical protein, conserved 0.0303 0.0428 0.0443
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0303 0.0428 0.0443
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0303 0.0428 0.5
Leishmania major cAMP phosphodiesterase A, putative;with=GeneDB:LinJ18_V3.1100 0.0303 0.0428 0.0443
Onchocerca volvulus 0.0508 0.1327 0.5
Brugia malayi DNA topoisomerase I 0.1109 0.3955 0.456
Leishmania major hypothetical protein, conserved 0.0303 0.0428 0.0443
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.0303 0.0428 0.0114
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0303 0.0428 0.5
Schistosoma mansoni peripheral-type benzodiazepine receptor 0.0508 0.1327 0.1042
Trypanosoma cruzi hypothetical protein, conserved 0.0303 0.0428 0.0443
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0303 0.0428 0.5
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0303 0.0428 0.0443
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0303 0.0428 0.5
Leishmania major cAMP-specific phosphodiesterase, putative 0.0303 0.0428 0.0443
Trichomonas vaginalis conserved hypothetical protein 0.0303 0.0428 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0303 0.0428 0.5
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0303 0.0428 0.0443
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0303 0.0428 0.0494
Onchocerca volvulus 0.0508 0.1327 0.5
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.0303 0.0428 0.0494
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0303 0.0428 0.5
Schistosoma mansoni DNA topoisomerase type I 0.083 0.2735 0.2497
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0303 0.0428 0.5
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0303 0.0428 0.0443
Leishmania major DNA topoisomerase IB, large subunit 0.083 0.2735 1
Echinococcus granulosus translocator protein 0.0508 0.1327 0.0939
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0303 0.0428 0.5
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0303 0.0428 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0303 0.0428 0.0443
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0303 0.0428 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0303 0.0428 0.5
Loa Loa (eye worm) hypothetical protein 0.249 1 1
Loa Loa (eye worm) hypothetical protein 0.0508 0.1327 0.0939
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0303 0.0428 0.0114
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0303 0.0428 0.5
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0303 0.0428 0.0114
Plasmodium vivax topoisomerase I, putative 0.1109 0.3955 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0303 0.0428 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0303 0.0428 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0303 0.0428 0.5
Trypanosoma cruzi DNA topoisomerase IB, large subunit, putative 0.083 0.2735 1
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A 0.2187 0.8673 0.8614
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0303 0.0428 0.5
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0303 0.0428 0.5
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0303 0.0428 0.0114
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0303 0.0428 0.5
Leishmania major hypothetical protein, conserved 0.0303 0.0428 0.0443
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0303 0.0428 0.5
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0303 0.0428 0.5
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0303 0.0428 0.0443
Echinococcus multilocularis DNA topoisomerase 1 0.1109 0.3955 0.3684
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0303 0.0428 0.5
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.0303 0.0428 0.0114
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.249 1 1
Trypanosoma cruzi cyclic nucleotide phosphodiesterase 0.0303 0.0428 0.0443
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0303 0.0428 0.0114
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0303 0.0428 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0303 0.0428 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0303 0.0428 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0303 0.0428 0.5
Schistosoma mansoni calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase 0.0303 0.0428 0.0114
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0303 0.0428 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0303 0.0428 0.0443
Loa Loa (eye worm) hypothetical protein 0.0508 0.1327 0.0939
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0303 0.0428 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0303 0.0428 0.0443
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.249 1 1
Schistosoma mansoni DNA topoisomerase type I 0.083 0.2735 0.2497
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0303 0.0428 0.0494
Brugia malayi Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative 0.0303 0.0428 0.0494
Plasmodium falciparum topoisomerase I 0.1109 0.3955 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0303 0.0428 0.5
Trypanosoma brucei 3', 5'-cyclic nucleotide phosphodiesterase, putative 0.0303 0.0428 0.0443
Trypanosoma cruzi hypothetical protein, conserved 0.0303 0.0428 0.0443
Toxoplasma gondii DNA topoisomerase I, putative 0.1109 0.3955 0.3684
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0303 0.0428 0.5
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.2187 0.8673 0.8614
Brugia malayi TspO/MBR family protein 0.0508 0.1327 0.1529
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0303 0.0428 0.5
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0303 0.0428 0.0443
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0303 0.0428 0.5
Loa Loa (eye worm) DNA topoisomerase I 0.1109 0.3955 0.3684
Trichomonas vaginalis conserved hypothetical protein 0.0303 0.0428 0.5
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0303 0.0428 0.0443
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0303 0.0428 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0303 0.0428 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0303 0.0428 0.0443
Echinococcus multilocularis translocator protein 0.0508 0.1327 0.0939
Trypanosoma brucei 3', 5'-cyclic nucleotide phosphodiesterase, putative 0.0303 0.0428 0.0443
Trypanosoma brucei DNA topoisomerase IB, large subunit 0.083 0.2735 1
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.249 1 1
Trypanosoma cruzi cAMP-specific phosphodiesterase, putative 0.0303 0.0428 0.0443
Mycobacterium ulcerans tryptophan-rich sensory protein 0.0508 0.1327 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0303 0.0428 0.5
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0303 0.0428 0.5
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0303 0.0428 0.5
Onchocerca volvulus 0.0508 0.1327 0.5
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0303 0.0428 0.0494
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0303 0.0428 0.0443
Loa Loa (eye worm) hypothetical protein 0.0508 0.1327 0.0939
Trypanosoma brucei cAMP-specific phosphodiesterase, putative 0.0303 0.0428 0.0443
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.249 1 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0303 0.0428 0.5
Onchocerca volvulus 0.0508 0.1327 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0303 0.0428 0.5
Echinococcus granulosus DNA topoisomerase 1 0.1109 0.3955 0.3684
Schistosoma mansoni DNA topoisomerase type I 0.1109 0.3955 0.3757
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.2187 0.8673 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0303 0.0428 0.5
Schistosoma mansoni camp-specific cyclic nucleotide phosphodiesterase 0.0303 0.0428 0.0114
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0303 0.0428 0.5
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0303 0.0428 0.0114
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0303 0.0428 0.0494
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0303 0.0428 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0303 0.0428 0.5
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.249 1 1
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.249 1 1
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0303 0.0428 0.5
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.2187 0.8673 0.8614

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 26 uM Inhibitory activity against HIV-1 protease ChEMBL. 14505679
IC50 (binding) = 26 uM Inhibitory activity against HIV-1 protease ChEMBL. 14505679

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.