Detailed information for compound 1575155

Basic information

Technical information
  • TDR Targets ID: 1575155
  • Name: [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-[(2R,3 R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-d iphosphonooxyoxan-2-yl]oxy-5-(3-phenylpropyl) oxolan-3-yl] dihydrogen phosphate
  • MW: 757.471 | Formula: C24H34N5O17P3
  • H donors: 9 H acceptors: 14 LogP: -4.53 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC[C@H]1O[C@H](O[C@@H]2[C@@H](CCCc3ccccc3)O[C@H]([C@@H]2OP(=O)(O)O)n2cnc3c2ncnc3N)[C@@H]([C@H]([C@@H]1OP(=O)(O)O)OP(=O)(O)O)O
  • InChi: 1S/C24H34N5O17P3/c25-21-15-22(27-10-26-21)29(11-28-15)23-20(46-49(38,39)40)17(13(41-23)8-4-7-12-5-2-1-3-6-12)43-24-16(31)19(45-48(35,36)37)18(14(9-30)42-24)44-47(32,33)34/h1-3,5-6,10-11,13-14,16-20,23-24,30-31H,4,7-9H2,(H2,25,26,27)(H2,32,33,34)(H2,35,36,37)(H2,38,39,40)/t13-,14-,16-,17-,18-,19-,20-,23-,24-/m1/s1
  • InChiKey: LJYIUFMKXGLHPP-MQFSBDGRSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-diphosphonooxy-tetrahydropyran-2-yl]oxy-5-(3-phenylpropyl)tetrahydrofuran-3-yl] dihydrogen phosphate
  • [(2R,3R,4R,5R)-2-(6-amino-9-purinyl)-4-[[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-diphosphonooxy-2-tetrahydropyranyl]oxy]-5-(3-phenylpropyl)-3-tetrahydrofuranyl] dihydrogen phosphate
  • [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-[(2R,3R,4R,5R,6R)-3-hydroxy-6-methylol-4,5-diphosphonooxy-tetrahydropyran-2-yl]oxy-5-(3-phenylpropyl)tetrahydrofuran-3-yl] dihydrogen phosphate
  • [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-diphosphonooxy-oxan-2-yl]oxy-5-(3-phenylpropyl)oxolan-3-yl] dihydrogen phosphate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Inositol 1,4,5-trisphosphate receptor type 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni inositol 145-trisphosphate receptor Get druggable targets OG5_129492 All targets in OG5_129492
Brugia malayi cation channel family protein Get druggable targets OG5_129492 All targets in OG5_129492
Schistosoma japonicum ko:K04959 inositol 1,4,5-triphosphate receptor, type 2, putative Get druggable targets OG5_129492 All targets in OG5_129492
Schistosoma mansoni inositol 145-trisphosphate receptor Get druggable targets OG5_129492 All targets in OG5_129492
Schistosoma japonicum Inositol 1,4,5-trisphosphate receptor type 1, putative Get druggable targets OG5_129492 All targets in OG5_129492
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129492 All targets in OG5_129492
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129492 All targets in OG5_129492
Schistosoma japonicum ko:K04958 inositol 1,4,5-triphosphate receptor, type 1, putative Get druggable targets OG5_129492 All targets in OG5_129492
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129492 All targets in OG5_129492
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
Brugia malayi Cytochrome P450 family protein 0.0108 0.265 0.265
Loa Loa (eye worm) hypothetical protein 0.0047 0.0147 0.0147
Mycobacterium leprae putative cytochrome p450 0.0061 0.0715 0.5
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0061 0.0715 0.5
Echinococcus multilocularis ryanodine receptor 44f 0.0094 0.2064 1
Loa Loa (eye worm) hypothetical protein 0.0125 0.3359 0.3359
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0061 0.0715 0.5
Loa Loa (eye worm) hypothetical protein 0.0128 0.3459 0.3459
Brugia malayi cation channel family protein 0.0201 0.6449 0.6449
Loa Loa (eye worm) hypothetical protein 0.0094 0.2064 0.2064
Schistosoma mansoni hypothetical protein 0.0061 0.0715 0.1455
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0061 0.0715 0.5
Brugia malayi Ryanodine Receptor TM 4-6 family protein 0.0131 0.3599 0.3599
Onchocerca volvulus 0.0044 0 0.5
Echinococcus granulosus cytochrome P450 2K1 0.0061 0.0715 0.3464
Onchocerca volvulus 0.0044 0 0.5
Onchocerca volvulus 0.0044 0 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0287 1 1
Onchocerca volvulus 0.0044 0 0.5
Onchocerca volvulus Neuropeptide F receptor homolog 0.0044 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0061 0.0715 0.5
Trypanosoma brucei cytochrome P450, putative 0.0108 0.265 0.9486
Trypanosoma cruzi cytochrome P450, putative 0.0108 0.265 0.9486
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0061 0.0715 0.5
Brugia malayi cytochrome P450 0.0061 0.0715 0.0715
Onchocerca volvulus 0.0044 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0061 0.0715 0.5
Echinococcus multilocularis 0.0061 0.0715 0.3464
Onchocerca volvulus 0.0044 0 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0061 0.0715 0.5
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0111 0.2755 1
Echinococcus granulosus ryanodine receptor 44f 0.0094 0.2064 1
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0061 0.0715 0.5
Onchocerca volvulus 0.0044 0 0.5
Leishmania major hypothetical protein, conserved 0.0075 0.13 0.3024
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0108 0.265 1
Onchocerca volvulus 0.0044 0 0.5
Brugia malayi Cytochrome P450 family protein 0.0061 0.0715 0.0715
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0061 0.0715 0.5
Loa Loa (eye worm) CYP4Cod1 0.0108 0.265 0.265
Loa Loa (eye worm) cytochrome P450 family protein 0.0108 0.265 0.265
Trypanosoma cruzi cytochrome P450, putative 0.0108 0.265 0.9486
Onchocerca volvulus 0.0044 0 0.5
Onchocerca volvulus 0.0044 0 0.5
Loa Loa (eye worm) cytochrome P450 0.0061 0.0715 0.0715
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0163 0.4913 1
Onchocerca volvulus 0.0044 0 0.5
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0107 0.2595 0.5282
Echinococcus multilocularis ryanodine receptor 44f 0.0073 0.1201 0.5818
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0061 0.0715 0.5
Onchocerca volvulus 0.0044 0 0.5
Onchocerca volvulus 0.0044 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0061 0.0715 0.5
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0061 0.0715 0.5
Onchocerca volvulus 0.0044 0 0.5
Echinococcus granulosus ryanodine receptor 44f 0.0073 0.1201 0.5818
Schistosoma mansoni ryanodine receptor related 0.0131 0.3599 0.7326
Brugia malayi Cytochrome P450 family protein 0.0108 0.265 0.265
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0061 0.0715 0.5
Loa Loa (eye worm) hypothetical protein 0.0107 0.2595 0.2595
Onchocerca volvulus 0.0044 0 0.5
Schistosoma mansoni cytochrome P450 0.0061 0.0715 0.1455
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0061 0.0715 0.5
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0044 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0061 0.0715 0.5
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0061 0.0715 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0061 0.0715 0.5
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0061 0.0715 0.5
Leishmania major cytochrome p450-like protein 0.0108 0.265 1
Onchocerca volvulus 0.0044 0 0.5
Onchocerca volvulus 0.0044 0 0.5
Toxoplasma gondii cytochrome p450 superfamily protein 0.0061 0.0715 0.5
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0061 0.0715 0.5
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0111 0.2755 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0108 0.265 0.265
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0061 0.0715 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0061 0.0715 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 2.7 nM Activity at rat IP3 type 1 receptor expressed in DT40 cell assessed as calcium ion mobilization ChEMBL. 16970399
Inhibition (functional) = 79 % Activity at rat IP3 type 1 receptor expressed in DT40 cell assessed as calcium ion mobilization ChEMBL. 16970399

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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