Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000993 2
Target name Tax id
Adenosine A2a receptor 10116.0
Adenosine receptors; A1 & A3 10116.0
Adenosine receptor A2a and A3 10116.0
Adenosine receptors; A1 & A2a 10116.0
Adenosine A1 receptor 10116.0
Adenosine A3 receptor 10116.0
399.451
Chemical Representations
InChI InChI=1S/C20H25N5O4/c1-12(8-13-6-4-3-5-7-13)24-17-15-18(22-10-21-17)25(11-23-15)19-20(2,28)16(27)14(9-26)29-19/h3-7,10-12,14,16,19,26-28H,8-9H2,1-2H3,(H,21,22,24)/t12-,14+,16+,19?,20+/m0/s1
InChI Key WJCRFGFGOJNWSD-IYFLQEEDSA-N
SMILES C[C@@H](Cc1ccccc1)Nc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@@]1(C)O
Molecular Formula C20H25N5O4
Functional Fragments
Base Ribose Phosphate
Base Structure
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Calculated Properties
logP 0.871 Computed by RDKit
Heavy Atom Count 29 Computed by RDKit
Ring Count 4 Computed by RDKit
Hydrogen Bond Acceptor Count 9 Computed by RDKit
Hydrogen Bond Donor Count 4 Computed by RDKit
Rotatable Bond Count 6 Computed by RDKit
Topological Polar Surface Area 125.550 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Adenosine A1 receptor Ki = 50.0 nM Inhibitory activity at Adenosine A1 receptor by inhibition of [3H]CHA binding to bovine brain cortical membranes. CHEMBL1131221
Adenosine A2a receptor Inhibition = 17.0 % Inhibitory activity against Adenosine A2A receptor by inhibition of [3H]-CGS- 21680 binding to bovine striatal membranes CHEMBL1131221
Adenosine A3 receptor Ki = 10000.0 nM Inhibitory activity against Adenosine A3 receptor by inhibiting specific [3H](R)-PIA binding to rat testis membranes CHEMBL1131221
Unchecked Selectivity > 200.0 Inhibitory selectivity at Adenosine 2A receptor compared to Adenosine 1 receptor. CHEMBL1131221
Unchecked Selectivity = 200.0 Inhibitory selectivity at Adenosine A3 receptor compared to Adenosine 1 receptor. CHEMBL1131221
Unchecked Selectivity < 1.0 Inhibitory selectivity at Adenosine A3 receptor compared to Adenosine 2A receptor. CHEMBL1131221
Adenosine A1 receptor Ki = 50.0 nM Inhibition of [3H]CHA (N6-cyclohexyl adenosine) to rat brain membrane Adenosine A1 receptor CHEMBL1135881
Adenosine A2a receptor Displacement = 17.0 % Ability to displace [3H]-CGS- 21680 from Adenosine A2A receptor of rat brain striatum at 10e-5 M CHEMBL1135881
Adenosine A3 receptor Ki = 10000.0 nM Affinity to Adenosine A3 receptor of rat testis membrane using [3H](R)-PIA with 150 nM DPCPX CHEMBL1135881
Adenosine receptors; A1 & A2a Selectivity > 200.0 Selectivity for Adenosine A2A over Adenosine A1 receptor CHEMBL1135881
Adenosine receptors; A1 & A3 Selectivity = 200.0 Selectivity for Adenosine A3 over Adenosine A1 receptor CHEMBL1135881
Adenosine receptor A2a and A3 Selectivity < 1.0 Selectivity towards Adenosine A3 receptor to Adenosine A2A receptor CHEMBL1135881