Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000336 7
Target name Tax id
Adenosine A2a receptor 10116.0
Adenosine receptors; A1 & A3 10116.0
Adenosine receptor A2a and A3 10116.0
Adenosine A1 receptor 10116.0
Adenosine A3 receptor 10116.0
411.272
Chemical Representations
InChI InChI=1S/C14H14IN5S/c1-20-8-17-11-12(18-14(21-2)19-13(11)20)16-7-9-4-3-5-10(15)6-9/h3-6,8H,7H2,1-2H3,(H,16,18,19)
InChI Key NZJYPBRWWQVBBD-UHFFFAOYSA-N
SMILES CSc1nc(NCc2cccc(I)c2)c2ncn(C)c2n1
Molecular Formula C14H14IN5S
Functional Fragments
Base Ribose Phosphate
Base Structure
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Calculated Properties
logP 3.302 Computed by RDKit
Heavy Atom Count 21 Computed by RDKit
Ring Count 3 Computed by RDKit
Hydrogen Bond Acceptor Count 6 Computed by RDKit
Hydrogen Bond Donor Count 1 Computed by RDKit
Rotatable Bond Count 4 Computed by RDKit
Topological Polar Surface Area 55.630 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Adenosine A1 receptor Ki = 1890.0 nM Binding affinity against adenosine A1 receptor from rat brain. CHEMBL1128362
Adenosine A2a receptor Ki = 1640.0 nM Binding affinity against adenosine A2A receptor from rat brain. CHEMBL1128362
Adenosine A3 receptor Ki = 299.0 nM Binding affinity against adenosine A3 receptor from rat brain. CHEMBL1128362
Adenosine A3 receptor Inhibition = 19.5 % Ability to inhibit the adenylyl cyclase in CHO cells stably transfected with rat Adenosine A3 receptor at the concentration of 100 uM CHEMBL1128362
Adenosine A3 receptor Effect = 0.0 Agonist elicited inhibition of adenylyl cyclase via rat Adenosine A3 receptor in transfected CHO cells and effect on IB-MECA was determined from dose response curves at the concentration of 100(uM) CHEMBL1128362
Adenosine receptors; A1 & A3 Ratio = 6.3 Ratio of the binding affinities against rat brain A1 and A3 receptors, KiA1/KiA3. CHEMBL1128362
Adenosine receptor A2a and A3 Ratio = 5.5 Ratio of the binding affinities against rat brain A2a and A3 receptors, KiA2a/KiA3. CHEMBL1128362
Adenosine A3 receptor Ratio = 330.0 Ratio of the concentration (100 uM) effecting adenylyl cyclase and binding affinity against rat brain A3 receptors. CHEMBL1128362