Detailed information for compound 209665

Basic information

Technical information
  • TDR Targets ID: 209665
  • Name: (2R,3S,5S)-1,2,5,6-tetrakis(phenylmethoxy)hex an-3-ol
  • MW: 526.663 | Formula: C34H38O5
  • H donors: 1 H acceptors: 1 LogP: 5.48 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: O[C@H]([C@H](OCc1ccccc1)COCc1ccccc1)C[C@H](OCc1ccccc1)COCc1ccccc1
  • InChi: 1S/C34H38O5/c35-33(34(39-25-31-19-11-4-12-20-31)27-37-23-29-15-7-2-8-16-29)21-32(38-24-30-17-9-3-10-18-30)26-36-22-28-13-5-1-6-14-28/h1-20,32-35H,21-27H2/t32-,33-,34+/m0/s1
  • InChiKey: BLIIQEUSAXTXKP-DHWXLLNHSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2R,3S,5S)-1,2,5,6-tetrabenzyloxyhexan-3-ol
  • (2R,3S,5S)-1,2,5,6-tetrabenzyloxy-3-hexanol
  • (2R,3S,5S)-1,2,5,6-tetrabenzoxyhexan-3-ol
  • (2R,3S,5S)-1,2,5,6-tetrakis(benzyloxy)hexan-3-ol
  • AIDS-215924
  • AIDS215924
  • D-Arabino-hexitol, 3-deoxy-1,2,5,6-tetrakis-O-(phenylmethyl)-

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
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0382 0.2149 1
Echinococcus granulosus neuropilin nrp and tolloid tll 0.0071 0.0014 0.0027
Echinococcus multilocularis fibrillin 1 0.028 0.1448 0.275
Brugia malayi astacin protease protein 30 0.0105 0.0248 0.0536
Brugia malayi Calcium binding EGF domain containing protein 0.0098 0.0201 0.0428
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0279 0.144 1
Echinococcus granulosus laminin 0.027 0.1379 0.2618
Onchocerca volvulus 0.0106 0.0254 0.0551
Echinococcus granulosus cubilin 0.0071 0.0014 0.0027
Schistosoma mansoni hypothetical protein 0.0071 0.0014 0.0014
Loa Loa (eye worm) AStacin protease 0.0524 0.3116 0.5905
Schistosoma mansoni hypothetical protein 0.0071 0.0014 0.0014
Echinococcus granulosus cubilin 0.0071 0.0014 0.0027
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0279 0.144 0.5
Echinococcus multilocularis integrin alpha 3 0.0118 0.0335 0.0637
Onchocerca volvulus Putative cubilin 0.0098 0.0201 0.0428
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0243 0.1192 0.2704
Brugia malayi Nematode astacin protease protein 30 0.0105 0.0248 0.0536
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0239 0.1168 0.4822
Schistosoma mansoni dihydrofolate reductase 0.0382 0.2149 0.2149
Echinococcus multilocularis vesicular acetylcholine transporter 0.0707 0.4371 0.8298
Loa Loa (eye worm) hypothetical protein 0.0341 0.1866 0.3524
Onchocerca volvulus 0.0105 0.0248 0.0536
Loa Loa (eye worm) integrin alpha pat-2 0.0237 0.1152 0.2165
Loa Loa (eye worm) thymidylate synthase 0.0106 0.0254 0.0457
Loa Loa (eye worm) dihydrofolate reductase 0.0382 0.2149 0.4063
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0382 0.2149 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.0109 0.018
Schistosoma mansoni egf-like domain protein 0.0243 0.1192 0.1192
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0279 0.144 0.5
Brugia malayi Calcium binding EGF domain containing protein 0.027 0.1379 0.3132
Brugia malayi Nematode astacin protease protein 30 0.0105 0.0248 0.0536
Loa Loa (eye worm) hypothetical protein 0.0121 0.0355 0.0648
Echinococcus multilocularis CUB 0.0071 0.0014 0.0027
Brugia malayi Fibulin-1 precursor 0.027 0.1379 0.3132
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0837 0.5268 1
Loa Loa (eye worm) hypothetical protein 0.0116 0.0325 0.0591
Schistosoma mansoni vesicular acetylcholine transporter 0.0707 0.4371 0.4371
Schistosoma mansoni neuropilin (nrp) and tolloid (tll)-like 0.0071 0.0014 0.0014
Echinococcus granulosus integrin alpha 3 0.0118 0.0335 0.0637
Echinococcus multilocularis cubilin 0.0071 0.0014 0.0027
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0243 0.1192 0.2242
Brugia malayi thymidylate synthase 0.0106 0.0254 0.0551
Echinococcus granulosus thymidylate synthase 0.0106 0.0254 0.0483
Brugia malayi zinc metalloproteinase toh-2 precursor 0.0105 0.0248 0.0536
Echinococcus granulosus dihydrofolate reductase 0.0382 0.2149 0.408
Brugia malayi Integrin alpha pat-2 precursor 0.0154 0.0581 0.1301
Schistosoma mansoni neuropilin (nrp) and tolloid (tll)-like 0.0071 0.0014 0.0014
Loa Loa (eye worm) integrin beta-2 0.0315 0.1686 0.3181
Echinococcus granulosus vesicular acetylcholine transporter 0.0707 0.4371 0.8298
Echinococcus multilocularis dihydrofolate reductase 0.0382 0.2149 0.408
Schistosoma mansoni integrin alpha 0.0154 0.0581 0.0581
Loa Loa (eye worm) DPY-31 protein 0.0105 0.0248 0.0444
Brugia malayi Kelch motif family protein 0.0119 0.0342 0.0753
Echinococcus multilocularis integrin beta 2 0.0233 0.1126 0.2138
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.0278 0.1432 0.1432
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0071 0.0014 0.0014
Echinococcus granulosus integrin beta 2 0.0233 0.1126 0.2138
Echinococcus multilocularis cubilin 0.0071 0.0014 0.0027
Loa Loa (eye worm) hypothetical protein 0.0243 0.1192 0.2242
Echinococcus multilocularis neuropilin (nrp) and tolloid (tll) 0.0071 0.0014 0.0027
Loa Loa (eye worm) zinc metalloproteinase toh-2 0.0105 0.0248 0.0444
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0382 0.2149 1
Trichomonas vaginalis conserved hypothetical protein 0.0071 0.0014 0.5
Schistosoma mansoni hypothetical protein 0.0071 0.0014 0.0014
Brugia malayi dihydrofolate reductase family protein 0.0382 0.2149 0.49
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0279 0.144 0.5
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0707 0.4371 1
Echinococcus multilocularis laminin 0.027 0.1379 0.2618
Echinococcus multilocularis thymidylate synthase 0.0106 0.0254 0.0483
Echinococcus granulosus CUB 0.0071 0.0014 0.0027
Loa Loa (eye worm) hypothetical protein 0.0803 0.5034 0.9556
Loa Loa (eye worm) hypothetical protein 0.027 0.1379 0.2597
Onchocerca volvulus Arrow homolog 0.0243 0.1192 0.2704
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0071 0.0014 0.0014
Loa Loa (eye worm) hypothetical protein 0.0098 0.0201 0.0355
Loa Loa (eye worm) hypothetical protein 0.0243 0.1192 0.2242
Echinococcus granulosus Tolloid protein 1 0.0837 0.5268 1
Schistosoma mansoni hypothetical protein 0.0071 0.0014 0.0014
Brugia malayi Integrin beta pat-3 precursor 0.0315 0.1686 0.3836
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.027 0.1379 0.2597
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0279 0.144 1
Schistosoma mansoni hypothetical protein 0.0071 0.0014 0.0014
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0116 0.0325 0.0712
Brugia malayi Zinc metalloproteinase toh-2 precursor 0.0105 0.0248 0.0536
Loa Loa (eye worm) hypothetical protein 0.0105 0.0248 0.0444
Echinococcus multilocularis Tolloid protein 1 0.0837 0.5268 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0106 0.0254 0.0254
Brugia malayi vesicular acetylcholine transporter unc-17 0.0707 0.4371 1
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0119 0.0342 0.0624
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0837 0.5268 0.5268
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0279 0.144 1
Chlamydia trachomatis dihydrofolate reductase 0.0382 0.2149 0.5
Schistosoma mansoni integrin beta subunit 0.0185 0.0798 0.0798
Brugia malayi Dihydrofolate reductase 0.0382 0.2149 0.49
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0707 0.4371 0.8293

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 50 uM Inhibitory activity against HIV-1 protease ChEMBL. 14505679
IC50 (binding) > 50 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.

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