Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000016 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
327.819
Chemical Representations
InChI InChI=1S/C17H18ClN5/c1-23-16(12-8-4-5-9-13(12)18)22-14-15(19-10-20-17(14)23)21-11-6-2-3-7-11/h4-5,8-11H,2-3,6-7H2,1H3,(H,19,20,21)
InChI Key YAQCXGWJUWOBGS-UHFFFAOYSA-N
SMILES Cn1c(-c2ccccc2Cl)nc2c(NC3CCCC3)ncnc21
Molecular Formula C17H18ClN5
Functional Fragments
Base Ribose Phosphate
Base Structure
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Calculated Properties
logP 4.038 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 3 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 = 19.0 Selectivity index, ratio of Ki for recombinant human adenosine A3 receptor to Ki for recombinant human adenosine A1 receptor CHEMBL4152191
Unchecked Ratio Ki > 811.0 Selectivity index, ratio of Ki for recombinant human adenosine A2B receptor to Ki for recombinant human adenosine A1 receptor CHEMBL4152191
Unchecked Ratio Ki = 83.0 Selectivity index, ratio of Ki for recombinant human adenosine A2A receptor to Ki for recombinant human adenosine A1 receptor CHEMBL4152191
Adenosine A3 receptor Ki = 720.0 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 > 30000.0 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 A2a receptor Ki = 3080.0 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
Adenosine A1 receptor Ki = 37.0 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