Detailed information for compound 514257

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 543.402 | Formula: C25H24Cl2N6O4
  • H donors: 1 H acceptors: 4 LogP: 2.87 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(N1CCN(CC1)c1c(Cl)cncc1Cl)COc1ccc(cc1)c1[nH]c2c(c1)n(C)c(=O)n(c2=O)C
  • InChi: 1S/C25H24Cl2N6O4/c1-30-20-11-19(29-22(20)24(35)31(2)25(30)36)15-3-5-16(6-4-15)37-14-21(34)32-7-9-33(10-8-32)23-17(26)12-28-13-18(23)27/h3-6,11-13,29H,7-10,14H2,1-2H3
  • InChiKey: NIJYZDRAKAUXOS-UHFFFAOYSA-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 A2a receptor Starlite/ChEMBL References
Homo sapiens adenosine A2b 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 follicle stimulating hormone receptor adenosine A2a receptor 412 aa 336 aa 22.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium vivax serine/threonine protein kinase KIN, putative 0.0108 0 0.5
Plasmodium vivax cyclin dependent kinase 7 (cdk7), putative 0.0108 0 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0468 0.7243 1
Trichomonas vaginalis CMGC family protein kinase 0.0468 0.7243 1
Trypanosoma brucei dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0468 0.7243 1
Echinococcus multilocularis dual specificity 0.0468 0.7243 0.7302
Trypanosoma cruzi dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0468 0.7243 1
Leishmania major protein kinase, putative,dual-specificity protein kinase, putative 0.0468 0.7243 1
Loa Loa (eye worm) haspin protein kinase 0.06 0.9918 0.9918
Trichomonas vaginalis CMGC family protein kinase 0.0468 0.7243 1
Echinococcus multilocularis serine:threonine protein kinase haspin 0.06 0.9918 1
Echinococcus granulosus dual specificity 0.0468 0.7243 0.7302
Echinococcus granulosus dual specificity 0.0468 0.7243 0.7302
Trichomonas vaginalis CMGC family protein kinase 0.0468 0.7243 1
Echinococcus granulosus serine:threonine protein kinase haspin 0.06 0.9918 1
Toxoplasma gondii cell-cycle-associated protein kinase DYRK2, putative 0.0468 0.7243 0.5
Plasmodium falciparum MO15-related protein kinase 0.0108 0 0.5
Giardia lamblia Kinase, CMGC DYRK 0.0468 0.7243 1
Schistosoma mansoni serine/threonine protein kinase 0.0468 0.7243 0.7302
Entamoeba histolytica protein kinase, putative 0.0468 0.7243 1
Entamoeba histolytica protein kinase domain containing protein 0.0468 0.7243 1
Echinococcus multilocularis serine:threonine protein kinase haspin 0.06 0.9918 1
Loa Loa (eye worm) CMGC/DYRK/DYRK2 protein kinase 0.0468 0.7243 0.7243
Brugia malayi Dual-specificity tyrosine-phosphorylation regulated kinase 2 0.0468 0.7243 0.7302
Echinococcus multilocularis dual specificity 0.0468 0.7243 0.7302
Schistosoma mansoni hypothetical protein 0.06 0.9918 1
Trichomonas vaginalis CMGC family protein kinase 0.0468 0.7243 1
Echinococcus granulosus dual specificity 0.0468 0.7243 0.7302
Trichomonas vaginalis CMGC family protein kinase 0.0468 0.7243 1
Echinococcus multilocularis dual specificity 0.0468 0.7243 0.7302
Brugia malayi GSG2 0.06 0.9918 1
Brugia malayi hypothetical protein 0.06 0.9918 1
Echinococcus granulosus serine:threonine protein kinase haspin 0.06 0.9918 1
Echinococcus granulosus serine:threonine protein kinase haspin 0.06 0.9918 1
Loa Loa (eye worm) haspin protein kinase 0.06 0.9918 0.9918

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 21 % Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells at 1 uM ChEMBL. 18226909
Activity (binding) = 21 % Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells at 1 uM ChEMBL. 18226909
Ki (binding) = -8.15 Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells ChEMBL. 18226909
Ki (binding) = -6.49 Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells ChEMBL. 18226909
Log Ki (binding) Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells ChEMBL. 18226909
Log Ki (binding) Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells ChEMBL. 18226909
Log Ki (binding) 0 Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells ChEMBL. 18226909
Log Ki (binding) 0 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells ChEMBL. 18226909
Log Ki (binding) = 6.49 Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells ChEMBL. 18226909
Log Ki (binding) = 8.15 Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells ChEMBL. 18226909
Ratio (binding) 0 Selectivity index, ratio for human adenosine A2A receptor to human adenosine A2B receptor ChEMBL. 18226909

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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