Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000191 2
Target name Tax id
Adenosine A2a receptor 9606.0
Hepatitis C virus NS5B RNA-dependent RNA polymerase 9606.0
Adenosine A3 receptor 9606.0
Adenosine A1 receptor 9606.0
281.272
Chemical Representations
InChI InChI=1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
InChI Key FPUGCISOLXNPPC-IOSLPCCCSA-N
SMILES CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
Molecular Formula C11H15N5O4
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Match
Calculated Properties
logP -1.326 Computed by RDKit
Heavy Atom Count 20 Computed by RDKit
Ring Count 3 Computed by RDKit
Hydrogen Bond Acceptor Count 9 Computed by RDKit
Hydrogen Bond Donor Count 3 Computed by RDKit
Rotatable Bond Count 3 Computed by RDKit
Topological Polar Surface Area 128.540 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Hepatitis C virus NS5B RNA-dependent RNA polymerase IC50 = 47000.0 nM Inhibition HCV NS5B-mediated RNA synthesis CHEMBL1149159
Hepatitis C virus NS5B RNA-dependent RNA polymerase EC50 > 50000.0 nM Inhibition HCV RNA replication CHEMBL1149159
Adenosine A1 receptor Displacement = 29.0 % Binding affinity determined on Adenosine A1 receptor in rat brain membranes by measuring displacement of specific [3H]PIA as radioligand. CHEMBL1128285
Adenosine A2a receptor Displacement = 49.0 % Binding affinity determined on Adenosine A2A receptor in rat striatal membranes by measuring displacement of specific [3H]-CGS- 21680 as radioligand. CHEMBL1128285
Adenosine A3 receptor Displacement = 43.0 % Binding affinity determined by displacement of specific binding of [125I]N-(4-amino-3-iodophenethyl)-adenosine in membranes of CHO cells stably transfected with the rat Adenosine A3 receptor CHEMBL1128285
Adenosine A3 receptor EC50 > 100000.0 nM Agonist activity at human adenosine A3 receptor after 15 to 30 mins CHEMBL1149615
Adenosine A3 receptor IC50 = 15.0 nM Antagonist activity at human adenosine A3 receptor after 15 to 30 mins CHEMBL1149615
Adenosine A3 receptor Imax = 100.0 % Antagonist activity at human adenosine A3 receptor after 15 to 30 mins CHEMBL1149615
Adenosine A1 receptor EC50 > 3000.0 nM Agonist activity at human adenosine A1 receptor CHEMBL1149615
Adenosine A1 receptor IC50 > 3000.0 nM Antagonist activity at human adenosine A1 receptor CHEMBL1149615