Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000697 8
Target name Tax id
Adenosine A2a receptor 9606.0
Adenosine A3 receptor 9606.0
Adenosine A1 receptor 9606.0
358.811
Chemical Representations
InChI InChI=1S/C12H15ClN6O3S/c1-14-8-4-9(18-12(13)17-8)19(3-16-4)11-6(21)5(20)7(23-11)10(22)15-2/h3,5-7,11,20-21H,1-2H3,(H,15,22)(H,14,17,18)/t5-,6+,7-,11+/m0/s1
InChI Key KQEDWUPJFFHILG-QMWPFBOUSA-N
SMILES CNC(=O)[C@H]1S[C@@H](n2cnc3c(NC)nc(Cl)nc32)[C@H](O)[C@@H]1O
Molecular Formula C12H15ClN6O3S
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Match
Calculated Properties
logP -0.397 Computed by RDKit
Heavy Atom Count 23 Computed by RDKit
Ring Count 3 Computed by RDKit
Hydrogen Bond Acceptor Count 9 Computed by RDKit
Hydrogen Bond Donor Count 4 Computed by RDKit
Rotatable Bond Count 3 Computed by RDKit
Topological Polar Surface Area 125.190 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Adenosine A3 receptor IC50 = 0.4 nM Inhibitory concentration against human Adenosine A3 receptor mediated inhibition of cyclic AMP in transfected CHO cells CHEMBL1145992
Adenosine A1 receptor Ki = 1330.0 nM Binding affinity for human Adenosine A1 receptor in CHO cells using [3H]N6-(R)-phenylisopropyladenosine CHEMBL1145992
Adenosine A1 receptor Ki = 198.0 nM Binding affinity for rat Adenosine A1 receptor in CHO cells using [3H]N6-(R)-phenylisopropyladenosine CHEMBL1145992
Adenosine A2a receptor Ki = 20.0 nM Percent displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells at 10 uM CHEMBL1145992
Adenosine A2a receptor Ki = 6340.0 nM Binding affinity for rat adenosine A2A receptor of CHO cells using [3H]CGS-21680 CHEMBL1145992
Adenosine A3 receptor Ki = 0.28 nM Binding affinity for human Adenosine A3 receptor in CHO cells using [125I]-iodo-AB-MECA CHEMBL1145992
Adenosine A1 receptor Ki = 1330.0 nM Displacement of [3H]R-PIA from human adenosine A1 receptor transfected in CHO cells CHEMBL1148606
Adenosine A3 receptor Ki = 0.28 nM Displacement of [125I]AB-MECA from human adenosine A3 receptor transfected in CHO cells CHEMBL1148606
Adenosine A3 receptor Activity = 119.0 % Maximal agonistic effect at human adenosine A3 receptor in CHO cells at 10 uM by inhibition of forskolin-stimulated cAMP production CHEMBL1148606
Adenosine A2a receptor Inhibition = 20.0 % Inhibition of [3H]CGS-21680 binding to human adenosine A2A receptor transfected in HEK293 cells at 10 uM CHEMBL1148606
Adenosine A3 receptor Ki = 0.28 nM Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells CHEMBL1153082
Adenosine A1 receptor Ki = 1330.0 nM Displacement of [3H]R-PIA from human adenosine A1 receptor expressed in CHO cells CHEMBL1153082
Adenosine A2a receptor Inhibition = 20.0 % Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cells at 1 uM CHEMBL1153082
Adenosine A3 receptor Ki = 0.28 nM Binding affinity to human adenosine A3 receptor CHEMBL1153082
Adenosine A3 receptor Activity Agonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of cAMP accumulation CHEMBL1153082