Detailed information for compound 213188

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 350.418 | Formula: C19H22N6O
  • H donors: 1 H acceptors: 4 LogP: 4.25 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCc1nc2[nH]cnc2c2n1nc(n2)c1ccc(cc1)OCCC
  • InChi: 1S/C19H22N6O/c1-3-5-6-15-22-18-16(20-12-21-18)19-23-17(24-25(15)19)13-7-9-14(10-8-13)26-11-4-2/h7-10,12H,3-6,11H2,1-2H3,(H,20,21)
  • InChiKey: ODRIUSPRMZPRHG-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 A2b receptor Starlite/ChEMBL References
Homo sapiens adenosine A1 receptor Starlite/ChEMBL References
Homo sapiens adenosine A3 receptor Starlite/ChEMBL References
Homo sapiens adenosine A2a 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 %
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
Brugia malayi Probable ATP-dependent helicase DHX35 0.0065 0.0413 1
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0059 0.0128 0.0128
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0257 1 0.5
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0257 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0257 1 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0257 1 0.5
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0257 1 0.5
Giardia lamblia Rrm3p helicase 0.0257 1 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0257 1 0.5
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0257 1 1
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0257 1 0.5
Entamoeba histolytica DNA repair and recombination protein, putative 0.0257 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0065 0.0413 1
Entamoeba histolytica hypothetical protein, conserved 0.0257 1 0.5
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0059 0.0128 0.0128
Schistosoma mansoni hypothetical protein 0.0257 1 1
Loa Loa (eye worm) DEAH box polypeptide 35 0.0065 0.0413 1
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0257 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.3 nM Displacement of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in HEK-293 cells ChEMBL. 12166943
IC50 (binding) = 0.3 nM Displacement of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in HEK-293 cells ChEMBL. 12166943
Inhibition (binding) = 9 % Displacement of [3H]-CGS-21,680 from human Adenosine A2A receptor expressed in HEK-293 cells a 10000 nM ChEMBL. 12166943
Inhibition (binding) = 9 % Displacement of [3H]-CGS-21,680 from human Adenosine A2A receptor expressed in HEK-293 cells a 10000 nM ChEMBL. 12166943
Ki (binding) = 0.51 nM Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in HEK cells; Range 0.35-0.74 ChEMBL. 12166943
Ki (binding) = 0.51 nM Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in HEK cells; Range 0.35-0.74 ChEMBL. 12166943
Ki (binding) = 21 nM Inhibition of [3H]-DPCPX binding to human Adenosine A2B receptor expressed in HEK cells at 10000 nM ChEMBL. 12166943
Ki (binding) = 21 nM Inhibition of [3H]-DPCPX binding to human Adenosine A2B receptor expressed in HEK cells at 10000 nM ChEMBL. 12166943
Ki (binding) = 32 nM Inhibition of [3H]-DPCPX binding to human Adenosine A1 receptor expressed in CHO cells at 10000 nM ChEMBL. 12166943
Ki (binding) = 32 nM Inhibition of [3H]-DPCPX binding to human Adenosine A1 receptor expressed in CHO cells at 10000 nM ChEMBL. 12166943
Ki (binding) = 49 nM Inhibition of [3H]-CGS-21,680 binding to human Adenosine A2a receptor expressed in HEK-293 cells at 10000 nM ChEMBL. 12166943
Ki (binding) = 49 nM Inhibition of [3H]-CGS-21,680 binding to human Adenosine A2a receptor expressed in HEK-293 cells at 10000 nM ChEMBL. 12166943
logP (ADMET) = 4.92 Partition coefficient (logP) ChEMBL. 15203147
pC3 (binding) = 3.253 uM Binding affinity for adenosine A3 receptor; value converted to logarithmic scale (pC). ChEMBL. 15203147
pC3 (binding) = 3.253 uM Binding affinity for adenosine A3 receptor; value converted to logarithmic scale (pC). ChEMBL. 15203147
Selectivity (binding) > 19600 Selectivity ratio of affinity (Ki) at human adenosine A1 and A3 receptors ChEMBL. 12166943
Selectivity (binding) > 19600 Selectivity ratio of affinity (Ki) at human adenosine A2A and A3 receptors ChEMBL. 12166943
Selectivity (binding) > 19600 Selectivity ratio of affinity (Ki) at human adenosine A2B and A3 receptors ChEMBL. 12166943
Selectivity (binding) > 33000 Selectivity ratio of affinity (IC50) at human adenosine A2A and A3 receptors ChEMBL. 12166943

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

2 literature references were collected for this gene.

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