Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.007181 7
Target name Tax id
Brain adenylate cyclase 1
Adenosine A2 receptor
Adenosine A1 receptor
318.421
Chemical Representations
InChI InChI=1S/C17H26N4O2/c1-4-10-20-15-13(16(22)21(11-5-2)17(20)23)19(3)14(18-15)12-8-6-7-9-12/h12H,4-11H2,1-3H3
InChI Key IEKYXRLUXURDTP-UHFFFAOYSA-N
SMILES CCCn1c(=O)c2c(nc(C3CCCC3)n2C)n(CCC)c1=O
Molecular Formula C17H26N4O2
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Calculated Properties
logP 2.374 Computed by RDKit
Heavy Atom Count 23 Computed by RDKit
Ring Count 3 Computed by RDKit
Hydrogen Bond Acceptor Count 6 Computed by RDKit
Hydrogen Bond Donor Count 0 Computed by RDKit
Rotatable Bond Count 5 Computed by RDKit
Topological Polar Surface Area 61.820 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Adenosine A1 receptor Ki = 3900.0 nM Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes using N6-[3H]cyclohexyladenosine as radioligand CHEMBL1125524
Adenosine A2 receptor Ki > 10000.0 nM Binding affinity against adenosine A2 receptor in rat striatal membranes using N-[3H]-ethyladenosin-5''-uronamide as radioligand in the presence of 50 nM cyclopentyladenosine CHEMBL1125524
Rattus norvegicus Urine volume = 1.07 ml 6hr-1 100g-1 Oral diuretic activity was measured after oral administration of 25 mg/kg to rats(control volume is 0.74+/-0.07) CHEMBL1125524
Rattus norvegicus Na = 0.184 m equiv 6hr-1 100g-1 Effect on urinary excretion potassium and sodium after oral administration of 25 mg/kg to rats(potassium and sodium excretion in control rat is 0.172+/-0.015) CHEMBL1125524
Rattus norvegicus Cr = 3.07 mg dl-1 Serum creatinine concentration measured after intraperitoneal administration of 10 mg/kg of compound to rats(vehicle 4.21+/-0.21) CHEMBL1125524
Rattus norvegicus Cr = 2.62 mg dl-1 Serum creatinine concentration measured after intraperitoneal administration of 1 mg/kg of compound to rats(vehicle 3.75+/-0.34) CHEMBL1125524
Rattus norvegicus UN = 107.9 mg dl-1 Urea nitrogen concentration measured after intraperitoneal administration of 10 mg/kg of compound to rats(vehicle 144.1+/-6.1) CHEMBL1125524
Rattus norvegicus UN = 99.9 mg dl-1 Urea nitrogen concentration measured after intraperitoneal administration of 1 mg/kg of compound to rats(vehicle 137.4+/-16.5) CHEMBL1125524
Rattus norvegicus Inhibition = 26.0 % Percent inhibition of serum creatinine by the compound given as ratio of Cr value in treated to vehicle treated ones after intraperitoneal administration of 10 mg/kg of compound to rats(vehicle 4.21+/-0.21) CHEMBL1125524
Rattus norvegicus Inhibition = 30.0 % Percent inhibition of serum creatinine by the compound given as ratio of Cr value in treated to vehicle treated ones after intraperitoneal administration of 1 mg/kg of compound to rats(vehicle 3.75+/-0.34) CHEMBL1125524
Rattus norvegicus Inhibition = 25.0 % Percent inhibition of Urea nitrogen by the compound given as ratio of UN value in treated to vehicle treated ones after intraperitoneal administration of 10 mg/kg of compound to rats(vehicle 144.1+/-6.1) CHEMBL1125524
Rattus norvegicus Inhibition = 27.0 % Percent inhibition of Urea nitrogen by the compound given as ratio of UN value in treated to vehicle treated ones after intraperitoneal administration of 1 mg/kg of compound to rats(vehicle 137.4+/-16.5) CHEMBL1125524
Rattus norvegicus T/C = 1.45 Ratio of urinary excretion value (urinary volume) in treated rats to that in control rats, at a peroral dose of 25 mg/Kg CHEMBL1125524
Rattus norvegicus T/C = 1.07 Ratio of urinary excretion value (Na+ concentration) in treated rats to that in control rats, at a peroral dose of 25 mg/Kg CHEMBL1125524
Rattus norvegicus Na+/K+ = 1.0 Ratio of sodium ion/potassium ion concentration in treated rats to that in control rats, at a peroral dose of 25 mg/Kg CHEMBL1125524
Adenosine A1 receptor Ki = 2300.0 nM Inhibition of 1 nM [3H]- N6-(phenylisopropyl) adenosine binding to Adenosine A1 receptor in rat cerebral cortical membranes CHEMBL1124484
Adenosine A2 receptor Ki = 220.0 nM Inhibition of the stimulation by 5'-(N-ethylcarbamoyl) adenosine of adenyl cyclase via adenosine A2 receptor in human platelet membranes. CHEMBL1124484
Adenosine A1 receptor Ki = 8100.0 nM Binding affinity against adenosine A1 receptor from guinea pig forebrain membranes, using N6-[3H]cyclohexyladenosine as radioligand. CHEMBL1126087
Adenosine A2 receptor Ki > 100000.0 nM Binding affinity against adenosine A2 receptor from rat striatal membranes, using N-[3H]-ethyladenosin-5''-uronamide as radioligand (in the presence of 50 nM cyclopentyl adenosine). CHEMBL1126087
Adenosine A1 receptor Ki = 2300.0 nM Inhibition of (R)-N6-([3H]-phenylisopropyl) adenosine binding to adenosine A1 receptor from rat cortical membranes CHEMBL1126087
Brain adenylate cyclase 1 Kb = 220.0 nM Inhibition of adenylate cyclase stimulation by N-[3H]-ethyladenosin-5''-uronamide in human platelet membranes. CHEMBL1126087
Unchecked Ki ratio = 0.26 Ratio against A1 adenosine receptor to the A2 adenosine receptor (guinea pig forebrain membranes, using N6-[3H]cyclohexyladenosine as radioligand. CHEMBL1126087