Detailed information for compound 312586

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 749.666 | Formula: C28H47NO22
  • H donors: 14 H acceptors: 15 LogP: -8.23 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC[C@H]([C@H]([C@@H]1O[C@](O[C@H]2[C@@H](O)O[C@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)OC[C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O)O)O)O)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O
  • InChi: 1S/C28H47NO22/c1-7-14(36)16(38)18(40)25(46-7)47-20-11(35)6-45-12(5-31)21(20)48-26-19(41)17(39)23(24(42)49-26)51-28(27(43)44)3-9(33)13(29-8(2)32)22(50-28)15(37)10(34)4-30/h7,9-26,30-31,33-42H,3-6H2,1-2H3,(H,29,32)(H,43,44)/t7-,9-,10+,11-,12+,13+,14+,15+,16+,17+,18-,19+,20+,21+,22+,23+,24-,25-,26+,28-/m0/s1
  • InChiKey: AIGVRILBLHNYIW-KGIFKBOWSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

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
Schistosoma mansoni peptidase Clp (S14 family) 0.0076 0.1407 0.1233
Loa Loa (eye worm) hypothetical protein 0.0046 0.0568 0.0377
Plasmodium falciparum phosphodiesterase gamma, putative 0.0046 0.0568 0.4035
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0046 0.0568 0.5
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0076 0.1407 0.5
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0046 0.0568 0.4035
Plasmodium falciparum phosphodiesterase delta, putative 0.0046 0.0568 0.4035
Loa Loa (eye worm) hypothetical protein 0.0046 0.0568 0.0377
Trypanosoma cruzi hypothetical protein, conserved 0.0046 0.0568 0.5
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0335 0.8693 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0076 0.1407 1
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0382 1 1
Loa Loa (eye worm) hypothetical protein 0.0076 0.1407 0.1233
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.0046 0.0568 0.0435
Echinococcus multilocularis purine nucleoside phosphorylase 0.0124 0.2738 0.2301
Loa Loa (eye worm) calcium/calmodulin-stimulated cyclic nucleotide phosphodiesterase 0.0046 0.0568 0.0377
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0335 0.8693 0.8614
Trypanosoma brucei 3', 5'-cyclic nucleotide phosphodiesterase, putative 0.0046 0.0568 0.5
Plasmodium vivax phosphodiesterase gamma, putative 0.0046 0.0568 0.4035
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0046 0.0568 0.0568
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0046 0.0568 0.0435
Leishmania major hypothetical protein, conserved 0.0046 0.0568 0.5
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0046 0.0568 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0046 0.0568 0.0568
Loa Loa (eye worm) transcription factor SMAD2 0.0117 0.2545 0.2394
Leishmania major hypothetical protein, conserved 0.0046 0.0568 0.5
Trypanosoma brucei cAMP-specific phosphodiesterase, putative 0.0046 0.0568 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.0098 0.2018 0.1538
Schistosoma mansoni camp-specific cyclic nucleotide phosphodiesterase 0.0046 0.0568 0.0377
Echinococcus multilocularis peptidase Clp (S14 family) 0.005 0.0667 0.0106
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0076 0.1407 0.5138
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0046 0.0568 0.0568
Trypanosoma brucei cAMP phosphodiesterase A, putative 0.0046 0.0568 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.0124 0.2738 0.2301
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0382 1 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0076 0.1407 0.5
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0076 0.1407 0.089
Leishmania major cAMP phosphodiesterase A, putative;with=GeneDB:LinJ18_V3.1100 0.0046 0.0568 0.5
Echinococcus granulosus peptidase Clp S14 family 0.005 0.0667 0.0106
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0382 1 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0046 0.0568 0.0568
Schistosoma mansoni purine nucleoside phosphorylase 0.0124 0.2738 0.2591
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0076 0.1407 1
Trypanosoma cruzi hypothetical protein, conserved 0.0046 0.0568 0.5
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0046 0.0568 0.5
Leishmania major cAMP-specific phosphodiesterase, putative 0.0046 0.0568 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.0124 0.2738 0.2301
Giardia lamblia Purine nucleoside phosphorylase lateral transfer candidate 0.0124 0.2738 0.2301
Mycobacterium tuberculosis Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) 0.0124 0.2738 1
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0046 0.0568 0.0377
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0076 0.1407 0.089
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0076 0.1407 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0124 0.2738 0.2301
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0046 0.0568 0.0568
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0046 0.0568 0.0568
Mycobacterium leprae Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) 0.0124 0.2738 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative 0.0046 0.0568 0.0435
Plasmodium falciparum 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0046 0.0568 0.4035
Plasmodium falciparum 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0046 0.0568 0.4035
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0335 0.8693 0.8614
Trypanosoma cruzi hypothetical protein, conserved 0.0046 0.0568 0.5
Echinococcus granulosus inosine guanosine and xanthosine phosphorylase 0.0098 0.2018 0.1538
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0632 0.0443
Echinococcus multilocularis purine nucleoside phosphorylase 0.0124 0.2738 0.2301
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0046 0.0568 0.4035
Trypanosoma cruzi hypothetical protein, conserved 0.0046 0.0568 0.5
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0046 0.0568 0.5
Mycobacterium ulcerans purine nucleoside phosphorylase 0.0124 0.2738 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0046 0.0568 0.0568
Plasmodium vivax cyclic nucleotide phosphodiesterase, putative 0.0046 0.0568 0.4035
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0046 0.0568 0.0568
Loa Loa (eye worm) hypothetical protein 0.0049 0.0632 0.0443
Plasmodium falciparum cGMP-specific phosphodiesterase 0.0046 0.0568 0.4035
Trypanosoma cruzi cAMP-specific phosphodiesterase, putative 0.0046 0.0568 0.5
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0046 0.0568 0.0377
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0046 0.0568 0.0568
Brugia malayi purine nucleoside phosphorylase I, inosine and guanosine-specific family protein 0.0124 0.2738 0.299
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.0046 0.0568 0.0377
Echinococcus multilocularis purine nucleoside phosphorylase 0.0124 0.2738 0.2301
Loa Loa (eye worm) hypothetical protein 0.0098 0.2018 0.1857
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0046 0.0568 0.0377
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0046 0.0568 0.0568
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0046 0.0568 0.0568
Trypanosoma cruzi hypothetical protein, conserved 0.0046 0.0568 0.5
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0046 0.0568 0.0377
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0076 0.1407 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0046 0.0568 0.0568
Brugia malayi MH2 domain containing protein 0.0117 0.2545 0.2763
Schistosoma mansoni purine nucleoside phosphorylase 0.0124 0.2738 0.2591
Schistosoma mansoni calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase 0.0046 0.0568 0.0377
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0382 1 1
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0046 0.0568 0.0435
Echinococcus multilocularis purine nucleoside phosphorylase 0.0124 0.2738 0.2301
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A 0.0335 0.8693 0.8666
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0046 0.0568 0.0568
Loa Loa (eye worm) hypothetical protein 0.0046 0.0568 0.0377
Trichomonas vaginalis purine nucleoside phosphorylase I, putative 0.0124 0.2738 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0124 0.2738 0.2301
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0076 0.1407 0.1407
Brugia malayi Probable ClpP-like protease 0.0076 0.1407 0.1423
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0046 0.0568 0.5
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0382 1 1
Trypanosoma brucei hypothetical protein, conserved 0.0046 0.0568 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.0124 0.2738 0.2301
Trypanosoma cruzi cyclic nucleotide phosphodiesterase 0.0046 0.0568 0.5
Loa Loa (eye worm) PDE1B protein 0.0046 0.0568 0.0377
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0046 0.0568 0.0568
Echinococcus multilocularis purine nucleoside phosphorylase 0.0124 0.2738 0.2301
Trypanosoma brucei 3', 5'-cyclic nucleotide phosphodiesterase, putative 0.0046 0.0568 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0046 0.0568 0.0568
Loa Loa (eye worm) MH2 domain-containing protein 0.0117 0.2545 0.2394
Echinococcus granulosus purine nucleoside phosphorylase 0.0124 0.2738 0.2301
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0382 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0124 0.2738 0.2301
Echinococcus multilocularis purine nucleoside phosphorylase 0.0124 0.2738 0.2301
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0046 0.0568 0.0435
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0076 0.1407 0.1407
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0046 0.0568 0.0568
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0046 0.0568 0.0435
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0046 0.0568 0.0377
Onchocerca volvulus Purine nucleoside phosphorylase homolog 0.0124 0.2738 0.5
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0046 0.0568 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0632 0.0511
Plasmodium falciparum cGMP-specific phosphodiesterase 0.0046 0.0568 0.4035
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0632 0.0511
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0046 0.0568 0.0377
Echinococcus granulosus purine nucleoside phosphorylase 0.0124 0.2738 0.2301
Echinococcus multilocularis purine nucleoside phosphorylase 0.0098 0.2018 0.1538
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0046 0.0568 0.5
Loa Loa (eye worm) hypothetical protein 0.0382 1 1
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.0046 0.0568 0.0377
Trypanosoma cruzi hypothetical protein, conserved 0.0046 0.0568 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0046 0.0568 0.0568
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0046 0.0568 0.5
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.005 0.0667 0.2437

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.22 mM Inhibitory activity of the compound against human chimeric L-selectin-Ig ChEMBL. 8632441
IC50 (binding) = 0.22 mM Inhibitory activity of the compound against human chimeric L-selectin-Ig ChEMBL. 8632441
IC50 (binding) = 0.24 mM Inhibitory activity of the compound against human chimeric E-selectin-Ig ChEMBL. 8632441
IC50 (binding) = 0.24 mM Inhibitory activity of the compound against human chimeric E-selectin-Ig ChEMBL. 8632441
IC50 (binding) > 1 mM Inhibitory activity of the compound against human chimeric Selectin P-Ig ChEMBL. 8632441
IC50 (binding) > 1 mM Blocking activity of the compound on Selectin P ligand binding ChEMBL. 8917642
IC50 (binding) > 1 mM Inhibitory activity of the compound against human chimeric Selectin P-Ig ChEMBL. 8632441
IC50 (binding) > 1 mM Blocking activity of the compound on Selectin P ligand binding ChEMBL. 8917642

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

2 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.