Detailed information for compound 1638050

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1082.98 | Formula: C55H57BF2N10O9S
  • H donors: 4 H acceptors: 5 LogP: 6 Rotable bonds: 31
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)n1nc2n(c1=O)c1ccccc1nc2NC(=O)CCC(=O)NCCOCCOCCNC(=O)CCCCCNC(=O)COc1ccc(cc1)/C=C/C1=[N+]2C(=Cc3n([B-]2(F)F)c(cc3)c2cccs2)C=C1
  • InChi: 1S/C55H57BF2N10O9S/c1-74-43-23-18-40(19-24-43)68-55(73)65-46-9-5-4-8-45(46)62-53(54(65)64-68)63-51(71)27-26-50(70)61-30-32-76-34-33-75-31-29-60-49(69)11-3-2-6-28-59-52(72)37-77-44-21-13-38(14-22-44)12-15-39-16-17-41-36-42-20-25-47(48-10-7-35-78-48)67(42)56(57,58)66(39)41/h4-5,7-10,12-25,35-36H,2-3,6,11,26-34,37H2,1H3,(H,59,72)(H,60,69)(H,61,70)(H,62,63,71)/b15-12+
  • InChiKey: QZWJAYDEUOWPGW-NTCAYCPXSA-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 adenosine A2b receptor Starlite/ChEMBL References
Homo sapiens adenosine A3 receptor Starlite/ChEMBL References
Homo sapiens adenosine A1 receptor 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
Brugia malayi hypothetical protein adenosine A1 receptor 326 aa 305 aa 21.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0402 1 1
Onchocerca volvulus 0.0402 1 1
Onchocerca volvulus 0.0402 1 1
Onchocerca volvulus 0.0402 1 1
Onchocerca volvulus 0.0402 1 1
Onchocerca volvulus 0.0402 1 1
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0402 1 1
Brugia malayi LBP / BPI / CETP family, N-terminal domain containing protein 0.0402 1 1
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0402 1 1
Onchocerca volvulus 0.0402 1 1
Loa Loa (eye worm) hypothetical protein 0.0402 1 1
Onchocerca volvulus 0.0402 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Binding affinity to human N-terminal sig-SNAP-tagged adenosine A3 receptor expressed in HEK293 cells co-expressing adenosine A2B receptor assessed as intracellular fluorescence level at 5 nM after 10 mins by confocal microscopic analysis in presence of MRS1220 ChEMBL. 22277057
Activity (binding) Binding affinity to human full length human adenosine A1 receptor expressed in CHO cells up to 100 nM after 10 mins by confocal microscopic analysis ChEMBL. 22277057
Activity (binding) Binding affinity to human N-terminal sig-SNAP-tagged adenosine A3 receptor expressed in HEK293 cells co-expressing adenosine A2B receptor assessed as intracellular fluorescence level at 5 nM after 10 mins by confocal microscopic analysis ChEMBL. 22277057
Activity (binding) Binding affinity to human N-terminal sig-SNAP-tagged adenosine A3 receptor expressed in HEK293 cells co-expressing adenosine A2B receptor assessed as intracellular fluorescence level at 5 nM after 10 mins by confocal microscopic analysis in presence of PSB603 ChEMBL. 22277057
Activity (binding) Binding affinity to human adenosine A3 receptor expressed in CHO cells assessed as intracellular fluorescence level after 10 mins by confocal microscopic analysis in presence of MRS1220 treated 30 mins before compound challenge ChEMBL. 22277057
Activity (binding) Binding affinity to human full length human adenosine A1 receptor expressed in CHO cells at 25 nM after 10 mins by confocal microscopic analysis ChEMBL. 22277057
Activity (binding) Binding affinity to human adenosine A3 receptor expressed in CHO cells assessed as intracellular fluorescence level after 10 mins by confocal microscopic analysis ChEMBL. 22277057
Kd (functional) < 6 Antagonist activity at adenosine A2B receptor in HEK293 cells expressing glosensor cAMP biosensor assessed as inhibition of NECA-induced increase of intracellular cAMP level after 5 hrs ChEMBL. 22277057
Kd (functional) = 6.56 Antagonist activity at human adenosine A1 receptor expressed in CHO cells assessed as inhibition of NECA-induced increase of intracellular cAMP level after 5 hrs ChEMBL. 22277057
Kd (functional) = 9.36 Antagonist activity at human adenosine A3 receptor expressed in forskolin-stimulated CHO cells assessed as inhibition of NECA-induced CRE-SPAP gene transcription by measuring intracellular cAMP level after 5 hrs ChEMBL. 22277057

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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