Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000304 2
Target name Tax id
Adenosine A2a receptor 2697049.0
Phosphoglycerate kinase 2697049.0
Replicase polyprotein 1ab 2697049.0
Adenosine receptors; A1 & A3 2697049.0
Adenosine receptor A2a and A3 2697049.0
Tyrosyl-DNA phosphodiesterase 1 2697049.0
DNA polymerase iota 2697049.0
Adenosine A1 receptor 2697049.0
Adenosine A3 receptor 2697049.0
Geminin 2697049.0
386.412
Chemical Representations
InChI InChI=1S/C18H22N6O4/c19-11-3-1-10(2-4-11)5-6-20-16-13-17(22-8-21-16)24(9-23-13)18-15(27)14(26)12(7-25)28-18/h1-4,8-9,12,14-15,18,25-27H,5-7,19H2,(H,20,21,22)/t12-,14-,15-,18-/m1/s1
InChI Key XTPOZVLRZZIEBW-SCFUHWHPSA-N
SMILES Nc1ccc(CCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
Molecular Formula C18H22N6O4
Functional Fragments
Base Ribose Phosphate
Base Structure
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Calculated Properties
logP -0.325 Computed by RDKit
Heavy Atom Count 28 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
Phosphoglycerate kinase IC50 nM Inhibition of Trypanosoma brucei phosphoglycerate kinase (PGK); inactive at 4 mM CHEMBL1133593
Adenosine A1 receptor Ki = 14.0 nM Tested for the binding affinity of A1 receptor by displacing the [3H]-PIA in rat brain membranes CHEMBL1127377
Adenosine A2a receptor Ki = 172.0 nM Tested for the binding affinity of A2a receptor by displacing the [3H]-CGS- 21680 in rat striatal membranes CHEMBL1127377
Adenosine A3 receptor Ki = 116.0 nM Tested for the binding affinity of A3 receptor by displacing N6-[[125I]-4-amino-3-iodobenzyl]-adenosine-5''-N-methyluronamide from membranes of CHO cells transfected with rat A3-cDNA CHEMBL1127377
Adenosine receptors; A1 & A3 Ratio = 0.16 Ratio of Ki for A1 and A3 receptors CHEMBL1127377
Adenosine receptor A2a and A3 Ratio = 1.5 Ratio of Ki for A2a and A3 receptors CHEMBL1127377
Unchecked Inhibition % Inhibition of neurosphere proliferation of mouse neural precursor cells by MTT assay CHEMBL1255231
DNA polymerase iota Potency 63095.7 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] CHEMBL1201862
Geminin Potency 2818.4 nM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) CHEMBL1201862
Tyrosyl-DNA phosphodiesterase 1 Potency 29092.9 nM PubChem BioAssay. qHTS for Inhibitors of human tyrosyl-DNA phosphodiesterase 1 (TDP1): qHTS in cells in absence of CPT. (Class of assay: confirmatory) CHEMBL1201862
Replicase polyprotein 1ab Inhibition = 5.82 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate CHEMBL4495564
SARS-CoV-2 Inhibition = 0.01 % 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 = 0.01 % 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