Detailed information for compound 284421

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 408.801 | Formula: C18H13ClN8O2
  • H donors: 2 H acceptors: 5 LogP: 2.37 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1nc2nn(cc2c2n1nc(n2)c1ccco1)C)Nc1ccc(cc1)Cl
  • InChi: 1S/C18H13ClN8O2/c1-26-9-12-14(24-26)22-17(23-18(28)20-11-6-4-10(19)5-7-11)27-16(12)21-15(25-27)13-3-2-8-29-13/h2-9H,1H3,(H2,20,22,23,24,28)
  • InChiKey: YNNNCAAPQRZSHQ-UHFFFAOYSA-N  

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
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 %
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
Brugia malayi Armadillo/beta-catenin-like repeat family protein 0.0094 0.0031 0.5
Schistosoma mansoni hypothetical protein 0.0229 0.6851 1
Loa Loa (eye worm) HMP-2 protein 0.0094 0.0031 0.5
Echinococcus multilocularis beta catenin 0.0094 0.0031 0.5
Onchocerca volvulus Cirhin homolog 0.0093 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 2.4 nM Inhibition of IB-MECA agonist-mediated cAMP production in membranes of CHO cells expressing human Adenosine A3 receptor; range 1.2-4.9 ChEMBL. 11831890
IC50 (functional) = 2.4 nM Inhibition of IB-MECA agonist-mediated cAMP production in membranes of CHO cells expressing human Adenosine A3 receptor; range 1.2-4.9 ChEMBL. 11831890
Ki (binding) = 6.54 Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins ChEMBL. 21163647
Ki (binding) = 9.538 Binding affinity to human adenosine A3 receptor ChEMBL. No reference
Ki (binding) = 0.29 nM Displacement of [3H]-MRE3008-F20 from human Adenosine A3 receptor expressed in HEK cells; range 0.23-0.36 ChEMBL. 11831890
Ki (binding) = 0.29 nM Binding affinity for human adenosine A3 receptor ChEMBL. 15634009
Ki (binding) = 0.29 nM Displacement of [3H]-MRE3008-F20 from human Adenosine A3 receptor expressed in HEK cells; range 0.23-0.36 ChEMBL. 11831890
Ki (binding) = 0.29 nM Binding affinity for human adenosine A3 receptor ChEMBL. 15634009
Ki (binding) = 0.29 nM Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells ChEMBL. 19501513
Ki (binding) = 128 nM Displacement of [3H]-DPCPX from human Adenosine A2B receptor expressed in HEK-293 cells; range 115-143 ChEMBL. 11831890
Ki (binding) = 128 nM Displacement of [3H]-DPCPX from human Adenosine A2B receptor expressed in HEK-293 cells; range 115-143 ChEMBL. 11831890
Ki (binding) = 180 nM Displacement of [3H]-SCH-58,261 from human Adenosine A2A receptor expressed in HEK-293 cells; range 162-200 ChEMBL. 11831890
Ki (binding) = 180 nM Displacement of [3H]-SCH-58,261 from human Adenosine A2A receptor expressed in HEK-293 cells; range 162-200 ChEMBL. 11831890
Ki (binding) = 180 nM Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells ChEMBL. 19501513
Ki (binding) = 430 nM Displacement of [3H]-DPCPX from human Adenosine A1 receptor expressed in CHO cells; range 351-526 ChEMBL. 11831890
Ki (binding) = 430 nM Displacement of [3H]-DPCPX from human Adenosine A1 receptor expressed in CHO cells; range 351-526 ChEMBL. 11831890
pKi (binding) = -2.26 nM Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells ChEMBL. 19501513
pKi (binding) = 0.54 nM Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells ChEMBL. 19501513
Ratio (binding) = 441 Selectivity ratio of the compound (h2B/hA3) ChEMBL. 11831890
Ratio (binding) = 621 Selectivity ratio of the compound (h2A/hA3) ChEMBL. 11831890
Ratio (binding) = 1483 Selectivity ratio of the compound (hA1/hA3) ChEMBL. 11831890

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

4 literature references were collected for this gene.

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