Detailed information for compound 915158

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1278.89 | Formula: C50H50N12O21P4
  • H donors: 8 H acceptors: 16 LogP: 0.12 Rotable bonds: 26
    Rule of 5 violations (Lipinski): 4
  • SMILES: O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@@H]2[C@H]1O[C@@H](O2)Cc1ccccc1)COP(=O)(OP(=O)(OP(=O)(OP(=O)(OC[C@@H]1O[C@@H]([C@@H]2[C@H]1O[C@@H](O2)Cc1ccccc1)n1cnc2c1ncnc2NC(=O)Nc1ccccc1)O)O)O)O)Nc1ccccc1
  • InChi: 1S/C50H50N12O21P4/c63-49(57-31-17-9-3-10-18-31)59-43-37-45(53-25-51-43)61(27-55-37)47-41-39(77-35(79-41)21-29-13-5-1-6-14-29)33(75-47)23-73-84(65,66)81-86(69,70)83-87(71,72)82-85(67,68)74-24-34-40-42(80-36(78-40)22-30-15-7-2-8-16-30)48(76-34)62-28-56-38-44(52-26-54-46(38)62)60-50(64)58-32-19-11-4-12-20-32/h1-20,25-28,33-36,39-42,47-48H,21-24H2,(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H2,51,53,57,59,63)(H2,52,54,58,60,64)/t33-,34+,35-,36+,39-,40+,41-,42+,47-,48+
  • InChiKey: VJUULPMLTONCDF-FLGQVHOXSA-N  


Substructure search Similarity search

Network

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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
Mycobacterium tuberculosis Conserved hypothetical protein 0.0179 0.1582 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.034 0.5277 0.5277
Brugia malayi GNS1/SUR4 family protein 0.0545 1 1
Onchocerca volvulus Elongation of very long chain fatty acids protein 5 homolog 0.011 0 0.5
Schistosoma mansoni elongation of fatty acids protein 1 0.011 0 0.5
Plasmodium falciparum fatty acid elongation protein, GNS1/SUR4 family, putative 0.0545 1 1
Trypanosoma brucei mitochondrial DNA polymerase beta 0.034 0.5277 0.5277
Echinococcus granulosus elongation of very long chain fatty acids 0.011 0 0.5
Toxoplasma gondii GNS1/SUR4 family protein 0.0545 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.034 0.5277 0.5277
Leishmania major mitochondrial DNA polymerase beta 0.034 0.5277 0.5277
Onchocerca volvulus Elongation of very long chain fatty acids protein homolog 0.011 0 0.5
Trypanosoma brucei Fatty acid elongase 0.0545 1 1
Onchocerca volvulus Elongation of very long chain fatty acids protein homolog 0.011 0 0.5
Plasmodium vivax GNS1/SUR4 domain containing protein 0.0545 1 1
Schistosoma mansoni elongation of fatty acids protein 1 0.011 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0179 0.1582 0.5
Trypanosoma cruzi fatty acid elongase, putative 0.0545 1 1
Loa Loa (eye worm) fatty acid elongation protein 3 0.0545 1 1
Echinococcus multilocularis elongation of very long chain fatty acids 0.011 0 0.5
Echinococcus granulosus elongation of very long chain fatty acids 0.011 0 0.5
Onchocerca volvulus 0.011 0 0.5
Loa Loa (eye worm) GNS1/SUR4 family protein 0.0545 1 1
Leishmania major fatty acid elongase, putative 0.0545 1 1
Leishmania major fatty acid elongase, putative 0.0545 1 1
Trypanosoma cruzi fatty acid elongase, putative 0.0545 1 1
Trypanosoma cruzi fatty acid elongase, putative 0.0545 1 1
Toxoplasma gondii integral membrane protein, GNS1/SUR4 family protein, putative 0.0545 1 1
Echinococcus multilocularis elongation of very long chain fatty acids 0.011 0 0.5
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0161 0.1164 0.1164
Schistosoma mansoni elongation of fatty acids protein 1 0.011 0 0.5
Trypanosoma cruzi fatty acid elongase, putative 0.0545 1 1
Schistosoma mansoni elongation of fatty acids protein 1 0.011 0 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0161 0.1164 0.1164
Schistosoma mansoni fatty acid acyl transferase-related 0.011 0 0.5
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0161 0.1164 0.1164
Leishmania major fatty acid elongase, putative 0.0545 1 1
Plasmodium falciparum long chain fatty acid elongation enzyme, putative 0.0545 1 1
Onchocerca volvulus 0.011 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Agonist activity at P2Y2 receptor (unknown origin) expressed in human 1321 cells at 100 uM by calcium mobilization assay ChEMBL. 18232657
Activity (functional) Agonist activity at human recombinant P2Y1 receptor expressed in human 1321 cells at 100 uM by calcium mobilization assay ChEMBL. 18232657
EC50 (functional) Agonist activity at P2Y6 receptor (unknown origin) expressed in human 1321 cells by calcium mobilization assay ChEMBL. 18232657
IC50 (functional) = 0.522 uM Antagonist activity at P2Y12 receptor assessed as inhibition of ADP-induced human platelet aggregation by washed platelet assay ChEMBL. 18232657

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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