Detailed information for compound 1681289

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 667.709 | Formula: C32H41N7O9
  • H donors: 3 H acceptors: 8 LogP: 1.22 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOC(=O)N1CCN(CC1)C(=O)[C@@H](NC(=O)c1cc(n(n1)c1ccccc1)OCC(=O)N1CCC[C@@H]1C(=O)NC1CC1)CCC(=O)O
  • InChi: 1S/C32H41N7O9/c1-2-47-32(46)37-17-15-36(16-18-37)31(45)23(12-13-28(41)42)34-29(43)24-19-27(39(35-24)22-7-4-3-5-8-22)48-20-26(40)38-14-6-9-25(38)30(44)33-21-10-11-21/h3-5,7-8,19,21,23,25H,2,6,9-18,20H2,1H3,(H,33,44)(H,34,43)(H,41,42)/t23-,25+/m0/s1
  • InChiKey: COIKTPDPNIFSEY-UKILVPOCSA-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

Species Target name Source Bibliographic reference
Homo sapiens purinergic receptor P2Y, G-protein coupled, 12 Starlite/ChEMBL 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
Brugia malayi intermediate filament protein 0.0031 0.3146 0.2917
Echinococcus multilocularis lamin dm0 0.0031 0.3146 0.3146
Onchocerca volvulus 0.0031 0.3146 0.5
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0067 1 0.5
Echinococcus granulosus intermediate filament protein 0.0031 0.3146 0.3146
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0067 1 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0031 0.3146 0.3446
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0067 1 1
Brugia malayi Intermediate filament tail domain containing protein 0.0031 0.3146 0.2917
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0323 0.0354
Onchocerca volvulus 0.0031 0.3146 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.2749 0.5
Brugia malayi hypothetical protein 0.0029 0.2749 0.2507
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.2749 0.5
Echinococcus granulosus lamin dm0 0.0031 0.3146 0.3146
Plasmodium vivax ataxin-2 like protein, putative 0.0029 0.2749 0.5
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0062 0.9129 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.2749 0.3011
Echinococcus multilocularis musashi 0.0031 0.3146 0.3146
Loa Loa (eye worm) hypothetical protein 0.0031 0.3035 0.3324
Brugia malayi hypothetical protein 0.0019 0.0735 0.0425
Trypanosoma brucei PAB1-binding protein , putative 0.0029 0.2749 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.2749 0.5
Echinococcus granulosus lamin 0.0031 0.3146 0.3146
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0067 1 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.0029 0.2749 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.2749 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.3146 0.3446
Echinococcus multilocularis lamin 0.0031 0.3146 0.3146
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0067 1 1
Loa Loa (eye worm) intermediate filament protein 0.0031 0.3146 0.3446
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0067 1 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0067 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 958 nM Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method ChEMBL. 22984835

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.