Detailed information for compound 937235

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1527.52 | Formula: C66H135BN8O22P4
  • H donors: 9 H acceptors: 15 LogP: 0.6 Rotable bonds: 50
    Rule of 5 violations (Lipinski): 4
  • SMILES: O=c1ccn(c(=O)[nH]1)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)O)O)B)O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC
  • InChi: 1S/C18H27BN4O22P4.4C12H27N/c19-46(32,43-47(33,34)39-5-7-11(26)13(28)15(41-7)22-3-1-9(24)20-17(22)30)44-49(37,38)45-48(35,36)40-6-8-12(27)14(29)16(42-8)23-4-2-10(25)21-18(23)31;4*1-4-7-10-13(11-8-5-2)12-9-6-3/h1-4,7-8,11-16,26-29H,5-6,19H2,(H,33,34)(H,35,36)(H,37,38)(H,20,24,30)(H,21,25,31);4*4-12H2,1-3H3/t7-,8-,11-,12-,13-,14-,15-,16-,46?;;;;/m1..../s1
  • InChiKey: POEBUEAUFJAPMP-DTBXOUEHSA-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
Rattus norvegicus Pyrimidinergic receptor P2Y6 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis allatostatin A receptor Pyrimidinergic receptor P2Y6   328 aa 326 aa 21.5 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Pyrimidinergic receptor P2Y6   328 aa 314 aa 22.0 %
Echinococcus granulosus allatostatin A receptor Pyrimidinergic receptor P2Y6   328 aa 326 aa 21.5 %
Schistosoma mansoni opsin-like receptor Pyrimidinergic receptor P2Y6   328 aa 286 aa 22.0 %
Echinococcus granulosus neuropeptide receptor Pyrimidinergic receptor P2Y6   328 aa 311 aa 25.1 %
Schistosoma mansoni neuropeptide receptor Pyrimidinergic receptor P2Y6   328 aa 314 aa 21.7 %
Schistosoma mansoni peptide (allatostatin)-like receptor Pyrimidinergic receptor P2Y6   328 aa 321 aa 23.1 %
Echinococcus multilocularis neuropeptide receptor Pyrimidinergic receptor P2Y6   328 aa 311 aa 25.1 %
Onchocerca volvulus Pyrimidinergic receptor P2Y6   328 aa 306 aa 21.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum kinesin-5 0.0141 0 0.5
Loa Loa (eye worm) kinesin-like protein KLP2 0.0141 0 0.5
Echinococcus multilocularis kinesin family 1 0.1083 1 0.5
Plasmodium vivax kinesin-5 0.0141 0 0.5
Entamoeba histolytica kinesin, putative 0.0141 0 0.5
Brugia malayi Kinesin motor domain containing protein 0.0141 0 0.5
Toxoplasma gondii kinesin motor domain-containing protein 0.0141 0 0.5
Schistosoma mansoni hypothetical protein 0.0942 0.8507 1
Giardia lamblia Kinesin-5 0.0141 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Antagonist activity at rat P2Y purinoceptor 6 expressed in human 1321N1 cells assessed as inhibition of UDP-induced increase in intracellular calcium concentration by spectrofluorimetry ChEMBL. 22107038
Activity (functional) Antagonist activity at turkey P2Y purinoceptor 1 expressed in human 1321N1 cells assessed as inhibition of 2-Sme-ADP-induced increase in intracellular calcium concentration by spectrofluorimetry ChEMBL. 22107038
Activity (functional) Antagonist activity at human P2Y purinoceptor 4 expressed in human 1321N1 cells assessed as inhibition of UTP-induced increase in intracellular calcium concentration by spectrofluorimetry ChEMBL. 22107038
Activity (functional) Antagonist activity at human P2Y purinoceptor 2 expressed in human 1321N1 cells assessed as inhibition of UTP-induced increase in intracellular calcium concentration by spectrofluorimetry ChEMBL. 22107038
Activity (functional) Agonist activity at human P2Y purinoceptor 2 expressed in human 1321N1 cells assessed as increase in intracellular calcium concentration at 100 uM by spectrofluorimetry ChEMBL. 22107038
Activity (functional) Agonist activity at turkey P2Y purinoceptor 1 expressed in human 1321N1 cells assessed as increase in intracellular calcium concentration at 100 uM by spectrofluorimetry ChEMBL. 22107038
EC50 (functional) Agonist activity at human P2Y purinoceptor 4 expressed in human 1321N1 cells assessed as increase in intracellular calcium concentration by spectrofluorimetry ChEMBL. 22107038
EC50 (functional) Agonist activity at human P2Y purinoceptor 2 expressed in human 1321N1 cells assessed as increase in intracellular calcium concentration by spectrofluorimetry ChEMBL. 22107038
EC50 (functional) = 0.98 uM Agonist activity at rat P2Y purinoceptor 6 expressed in human 1321N1 cells assessed as increase in intracellular calcium concentration by spectrofluorimetry ChEMBL. 22107038
EC50 (functional) = 1.93 uM Agonist activity at rat P2Y purinoceptor 6 expressed in human 1321N1 cells assessed as increase in intracellular calcium concentration by spectrofluorimetry ChEMBL. 22107038

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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