Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000117 8
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
553.752
Chemical Representations
InChI InChI=1S/C18H17ClIN9O2/c1-22-16(30)12-6-11(27-28-21)17(31-12)29-8-24-13-14(25-18(19)26-15(13)29)23-7-9-3-2-4-10(20)5-9/h2-5,8,11-12,17H,6-7H2,1H3,(H,22,30)(H,23,25,26)/t11-,12-,17+/m0/s1
InChI Key PQVDSECTVKDUNC-NVGCLXPQSA-N
SMILES CNC(=O)[C@@H]1C[C@H](N=[N+]=[N-])[C@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)O1
Molecular Formula C18H17ClIN9O2
Functional Fragments
Base Ribose Phosphate
Base Structure
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Calculated Properties
logP 3.409 Computed by RDKit
Heavy Atom Count 31 Computed by RDKit
Ring Count 4 Computed by RDKit
Hydrogen Bond Acceptor Count 8 Computed by RDKit
Hydrogen Bond Donor Count 2 Computed by RDKit
Rotatable Bond Count 6 Computed by RDKit
Topological Polar Surface Area 142.720 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Adenosine A1 receptor Ki = 401.0 nM Binding affinity against adenosine A1 receptor from rat brain. CHEMBL1128362
Adenosine A2a receptor Ki = 28100.0 nM Binding affinity against adenosine A2A receptor from rat brain. CHEMBL1128362
Adenosine A3 receptor Ki = 6010.0 nM Binding affinity against adenosine A3 receptor from rat brain. CHEMBL1128362
Adenosine A3 receptor Inhibition = 25.7 % Ability to inhibit the adenylyl cyclase in CHO cells stably transfected with rat Adenosine A3 receptor at the concentration of 20(uM) CHEMBL1128362
Adenosine A3 receptor Inhibition = 27.8 % 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 Inhibition = 18.0 % Ability to inhibit the adenylyl cyclase in CHO cells stably transfected with rat Adenosine A3 receptor at the concentration of 20(uM) CHEMBL1128362
Adenosine receptors; A1 & A3 Ratio = 0.067 Ratio of the binding affinities against rat brain A1 and A3 receptors, KiA1/KiA3. CHEMBL1128362
Adenosine receptor A2a and A3 Ratio = 4.7 Ratio of the binding affinities against rat brain A2a and A3 receptors, KiA2a/KiA3. CHEMBL1128362
Adenosine A3 receptor Ratio = 3.3 Ratio of the concentration (20 uM) effecting adenylyl cyclase and binding affinity against rat brain A3 receptors CHEMBL1128362
Adenosine A3 receptor Ratio = 17.0 Ratio of the concentration (100 uM) effecting adenylyl cyclase and binding affinity against rat brain A3 receptors. CHEMBL1128362