Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000331 2
Target name Tax id
Adenosine A2a receptor 2697049.0
Replicase polyprotein 1ab 2697049.0
Adenosine A1 receptor 2697049.0
363.418
Chemical Representations
InChI InChI=1S/C17H25N5O4/c1-25-14-13(24)11(7-23)26-17(14)22-9-20-12-15(18-8-19-16(12)22)21-10-5-3-2-4-6-10/h8-11,13-14,17,23-24H,2-7H2,1H3,(H,18,19,21)/t11-,13-,14-,17-/m1/s1
InChI Key JAKAFSGZUXCHLF-LSCFUAHRSA-N
SMILES CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC3CCCCC3)ncnc21
Molecular Formula C17H25N5O4
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Calculated Properties
logP 0.837 Computed by RDKit
Heavy Atom Count 26 Computed by RDKit
Ring Count 4 Computed by RDKit
Hydrogen Bond Acceptor Count 9 Computed by RDKit
Hydrogen Bond Donor Count 3 Computed by RDKit
Rotatable Bond Count 5 Computed by RDKit
Topological Polar Surface Area 114.550 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Adenosine A1 receptor Ki = 76.0 nM Displacement of [3H]R-PIA from adenosine A1 receptor of Wistar rat forebrain CHEMBL1132368
Adenosine A2a receptor Ki = 5700.0 nM Displacement of [3H]-CGS- 21680 from adenosine A2A receptor of rat striatal tissue CHEMBL1132368
Unchecked IC50 = 40.0 nM In vitro inhibition of isoprenaline-stimulated cAMP accumulation in DDT1-MF2 cells (measured by adenosine A1 functional assay) CHEMBL1132368
Cavia porcellus EC50 = 18000.0 nM Negative inotropy effect in isolated guinea pig atria. CHEMBL1132368
Mus musculus ED50 = 0.1 mg.kg-1 In vivo inhibition of spontaneous locomotor activity of mouse by the compound 30 min after intraperitoneal administration. CHEMBL1132368
Mus musculus ED50 = 0.23 mg.kg-1 In vivo inhibition of DMCM-induced seizures in mouse by the compound 30 min after intraperitoneal administration CHEMBL1132368
Gerbillinae Reduction = 38.0 Reduction in hippocampal cell death by compound administered 30 min after a period of severe forebrain ischemia in the Mongolian gerbil at 0.3 mg/kg dosed 30 min and 120 min post ischemia CHEMBL1132368
Rattus norvegicus Reduction = 77.0 % Percent reduction in blood pressure in an anesthetized rat 5 min after intravenous administration of 0.1 mg/kg of compound CHEMBL1132368
SARS-CoV-2 Inhibition = 12.05 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging CHEMBL4303101
Replicase polyprotein 1ab Inhibition = 17.51 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate CHEMBL4495564
SARS-CoV-2 Inhibition = 0.05 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging CHEMBL4495565
SARS-CoV-2 Inhibition = 0.05 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging CHEMBL4495565