Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000064 2
Target name Tax id
Adenosine A2 receptor 10116.0
Adenosine receptors; A1 & A2 10116.0
Adenosine A1 receptor 10116.0
400.439
Chemical Representations
InChI InChI=1S/C19H24N6O4/c1-10(11-5-3-2-4-6-11)7-21-19-23-16(20)13-17(24-19)25(9-22-13)18-15(28)14(27)12(8-26)29-18/h2-6,9-10,12,14-15,18,26-28H,7-8H2,1H3,(H3,20,21,23,24)/t10-,12-,14-,15-,18-/m1/s1
InChI Key AICJVUAYBZJGAJ-DPHITLOKSA-N
SMILES C[C@H](CNc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)c1ccccc1
Molecular Formula C19H24N6O4
Functional Fragments
Base Ribose Phosphate
Base Structure
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Calculated Properties
logP 0.236 Computed by RDKit
Heavy Atom Count 29 Computed by RDKit
Ring Count 4 Computed by RDKit
Hydrogen Bond Acceptor Count 10 Computed by RDKit
Hydrogen Bond Donor Count 5 Computed by RDKit
Rotatable Bond Count 6 Computed by RDKit
Topological Polar Surface Area 151.570 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Adenosine A1 receptor IC50 = 1660.0 nM Concentration required for 50% inhibition of [3H]-CHA binding on rat brain adenosine A1 receptor CHEMBL1125861
Adenosine A2 receptor IC50 = 78.0 nM Concentration required for 50% inhibition of [3H]NECA binding on rat brain adenosine A2 receptor CHEMBL1125861
Rattus norvegicus ED25 = 0.006999999999999999 mg kg-1 25% reduction in blood pressure in the rat. CHEMBL1125861
Rattus norvegicus Delta HR = 13.0 % Change in heart rate was expressed in percent at at a dose 0.07 mg/kg iv in anesthetized rat CHEMBL1125861
Rattus norvegicus Mean arterial blood pressure = 177.0 mmHg Mean arterial pressure were recorded as baseline prior to the drug administration in hypertensive rats at 10.0 mg/kg dose CHEMBL1125861
Rattus norvegicus Mean arterial blood pressure = -43.0 mmHg Mean arterial pressure were recorded as change after 6 hr of following oral dosing hypertensive rats at 10.0 mg/kg dose CHEMBL1125861
Rattus norvegicus Mean arterial blood pressure = 342.0 mmHg Heart rate was recorded as baseline prior to the drug administration in hypertensive rats at 10.0 mg/kg dose CHEMBL1125861
Rattus norvegicus Mean arterial blood pressure = 123.0 mmHg Heart rate was recorded as change after 6 hr of following oral dosing hypertensive rats at 10.0 mg/kg dose CHEMBL1125861
Adenosine receptors; A1 & A2 Ratio = 21.0 Ratio of IC50 values for A1 receptor binding to that of A2 receptor CHEMBL1125861
Rattus norvegicus dose BP/BP Effect on blood pressure measured on anaesthetized rats; 0.007/1-25/1-25 CHEMBL1125861