Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000073 2
Target name Tax id
Adenosine A2a receptor 10116.0
Adenosine A2 receptor 10116.0
Adenosine A2b receptor 10116.0
Adenosine receptors; A1 & A3 10116.0
Adenosine receptors; A1 & A2 10116.0
Adenosine receptors; A2a & A3 10116.0
Adenosine A1 receptor 10116.0
Adenosine A3 receptor 10116.0
397.391
Chemical Representations
InChI InChI=1S/C19H19N5O5/c20-17-14-18(24(9-21-14)19-16(28)15(27)12(8-25)29-19)23-13(22-17)7-6-11(26)10-4-2-1-3-5-10/h1-5,9,11-12,15-16,19,25-28H,8H2,(H2,20,22,23)/t11?,12-,15-,16-,19-/m1/s1
InChI Key CWAZQSMXHLXXQI-GDERYSGFSA-N
SMILES Nc1nc(C#CC(O)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Molecular Formula C19H19N5O5
Functional Fragments
Base Ribose Phosphate
Base Structure
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Calculated Properties
logP -0.895 Computed by RDKit
Heavy Atom Count 29 Computed by RDKit
Ring Count 4 Computed by RDKit
Hydrogen Bond Acceptor Count 10 Computed by RDKit
Hydrogen Bond Donor Count 5 Computed by RDKit
Rotatable Bond Count 3 Computed by RDKit
Topological Polar Surface Area 159.770 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Adenosine A1 receptor Ki = 0.67 nM Binding affinity against Human recombinant Adenosine A1 receptor stably transfected in CHO cells using [3H]CCPA as radioligand CHEMBL1135517
Adenosine A2a receptor Ki = 7.0 nM Binding affinity against Human recombinant Adenosine A2A receptor stably transfected in CHO cells using [3H]NECA as radioligand CHEMBL1135517
Adenosine A3 receptor Ki = 3.3 nM Binding affinity against Human recombinant Adenosine A3 receptor stably transfected in CHO cells using [3H]NECA as radioligand CHEMBL1135517
Adenosine A2b receptor EC50 = 2400.0 nM Receptor-stimulated activity in CHO cells stably transfected with Human recombinant Adenosine A2B receptor using [3H]NECA as radioligand CHEMBL1135517
Adenosine receptors; A1 & A3 Ratio = 0.2 Selectivity ratio of Ki at A1 adenosine receptor to Ki at A3 adenosine receptor CHEMBL1135517
Adenosine receptors; A2a & A3 Ratio = 2.0 Selectivity ratio of Ki at A2A adenosine receptor to Ki at A3 adenosine receptor CHEMBL1135517
Adenosine A1 receptor Ki = 3.4 nM Inhibition of [3H]CHA binding to adenosine A1 receptor from rat brain membranes CHEMBL1126082
Adenosine A2 receptor Ki = 1.9 nM Inhibition of [3H]NECA binding to adenosine A2 receptor from rat striatal membranes CHEMBL1126082
Rattus norvegicus ED30 = 0.05 ug kg-1 Dose producing 30% decrease in blood pressure of anesthetized spontaneous hypertensive male rat(SHR) CHEMBL1126082
Rattus norvegicus ED10 = 1.3 ug kg-1 Dose producing 10% decrease in heart rate of anaesthetized spontaneous hypertensive male rat(SHR) CHEMBL1126082
Adenosine receptors; A1 & A2 Selectivity = 2.0 Selectivity for adenosine receptor subtype, ratio of Ki(nM) at A1 receptor to Ki(nM) at A2 receptor CHEMBL1126082