Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000051 7
Target name Tax id
Adenosine A2a receptor 9606.0
Adenosine A2b receptor 9606.0
Adenosine receptors; A1 & A3 9606.0
Adenosine A1 receptor 9606.0
Adenosine A3 receptor 9606.0
307.401
Chemical Representations
InChI InChI=1S/C18H21N5/c1-2-11-23-17(13-7-4-3-5-8-13)22-15-16(19-12-20-18(15)23)21-14-9-6-10-14/h3-5,7-8,12,14H,2,6,9-11H2,1H3,(H,19,20,21)
InChI Key GYYOGZWIGPQOGZ-UHFFFAOYSA-N
SMILES CCCn1c(-c2ccccc2)nc2c(NC3CCC3)ncnc21
Molecular Formula C18H21N5
Functional Fragments
Base Ribose Phosphate
Base Structure
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Calculated Properties
logP 3.868 Computed by RDKit
Heavy Atom Count 23 Computed by RDKit
Ring Count 4 Computed by RDKit
Hydrogen Bond Acceptor Count 5 Computed by RDKit
Hydrogen Bond Donor Count 1 Computed by RDKit
Rotatable Bond Count 5 Computed by RDKit
Topological Polar Surface Area 55.630 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Adenosine receptors; A1 & A3 Ratio Ki = 18.0 Selectivity index, ratio of Ki for recombinant human adenosine A3 receptor to Ki for recombinant human adenosine A1 receptor CHEMBL4152191
Unchecked Ratio Ki = 52.0 Selectivity index, ratio of Ki for recombinant human adenosine A2B receptor to Ki for recombinant human adenosine A1 receptor CHEMBL4152191
Unchecked Ratio Ki = 24.0 Selectivity index, ratio of Ki for recombinant human adenosine A2A receptor to Ki for recombinant human adenosine A1 receptor CHEMBL4152191
Adenosine A3 receptor Ki = 264.0 nM Displacement of [3H]NECA from recombinant human adenosine A3 receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis CHEMBL4152191
Adenosine A2b receptor Ki = 774.0 nM Antagonist activity at recombinant human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins by [alpha-32P]ATP assay CHEMBL4152191
Adenosine A1 receptor Ki = 15.0 nM Displacement of [3H]CCPA from recombinant human adenosine A1 receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis CHEMBL4152191
Adenosine A2a receptor Ki = 365.0 nM Displacement of [3H]NECA from recombinant human adenosine A2A receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis CHEMBL4152191