Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000022 8
Target name Tax id
Adenosine A2b receptor 9606.0
Adenosine A2a receptor 9606.0
Adenosine A3 receptor 9606.0
Adenosine A1 receptor 9606.0
653.142
Chemical Representations
InChI InChI=1S/C38H29ClN6O3/c1-40-37(48)38-17-27(38)32(33(46)34(38)47)45-19-42-31-35(41-18-20-4-2-7-25(39)16-20)43-28(44-36(31)45)15-13-21-8-9-24-11-10-22-5-3-6-23-12-14-26(21)30(24)29(22)23/h2-12,14,16,19,27,32-34,46-47H,17-18H2,1H3,(H,40,48)(H,41,43,44)/t27-,32-,33+,34+,38+/m1/s1
InChI Key VNRPOGNOYODSAV-DIRPZVPLSA-N
SMILES CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4ccc5ccc6cccc7ccc4c5c67)nc31)[C@H](O)[C@@H]2O
Molecular Formula C38H29ClN6O3
Functional Fragments
Base Ribose Phosphate
Base Structure
Unmatch
 No Image Available
Match
Calculated Properties
logP 5.418 Computed by RDKit
Heavy Atom Count 48 Computed by RDKit
Ring Count 9 Computed by RDKit
Hydrogen Bond Acceptor Count 8 Computed by RDKit
Hydrogen Bond Donor Count 4 Computed by RDKit
Rotatable Bond Count 5 Computed by RDKit
Topological Polar Surface Area 125.190 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Adenosine A1 receptor Inhibition = 8.0 % Displacement of [3H]R-PIA from human recombinant adenosine A1 receptor expressed in CHO cells at 10 uM after 60 mins by liquid scintillation counting CHEMBL2062514
Adenosine A2a receptor Ki = 3110.0 nM Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting CHEMBL2062514
Adenosine A3 receptor Ki = 68.3 nM Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting CHEMBL2062514
Adenosine A3 receptor Efficacy = 77.8 % Agonist activity at human recombinant adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production at 10 uM incubated for 30 mins prior to forskolin-stimulation measured after 15 mins by enzyme immunoassay relative to NECA CHEMBL2062514
Adenosine A2b receptor Efficacy = 20.0 % Agonist activity at human adenosine A2B receptor by cAMP accumulation assay relative to NECA CHEMBL2062514
Adenosine A1 receptor Inhibition = 8.0 % Displacement of [3H]CGS21680 from mouse adenosine A1 receptor expressed in HEK293 cells at 10 uM after 60 mins by liquid scintillation counting CHEMBL2062514
Adenosine A2a receptor Inhibition = 64.0 % Displacement of [3H]I-AB-MECA from mouse adenosine A2A receptor expressed in HEK293 cells at 10 uM after 60 mins by liquid scintillation counting CHEMBL2062514
Adenosine A3 receptor Ki = 47.6 nM Displacement of [3H]CGS21680 from mouse adenosine A3 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting CHEMBL2062514
Adenosine A3 receptor EC50 = 630.96 nM Agonist activity at human adenosine A3 receptor expressed in FlpIn-CHO cells assessed as increase in ERK1/2 phosphorylation after 5 mins by alphascreen assay CHEMBL4371007
Adenosine A3 receptor Emax = 107.0 % Agonist activity at human adenosine A3 receptor expressed in FlpIn-CHO cells assessed as increase in ERK1/2 phosphorylation after 5 mins by alphascreen assay relative to control CHEMBL4371007
Adenosine A3 receptor EC50 = 199.53 nM Agonist activity at human adenosine A3 receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-mediated cAMP accumulation preincubated for 10 mins followed by forskolin addition measured after 30 mins by alphascreen assay CHEMBL4371007
Adenosine A3 receptor Emax = 70.0 % Agonist activity at human adenosine A3 receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-mediated cAMP accumulation preincubated for 10 mins followed by forskolin addition measured after 30 mins by alphascreen assay relative to control CHEMBL4371007
Adenosine A3 receptor Ratio EC50 = 2.6 Ratio of pEC50 EC50 for agonist activity at human adenosine A3 receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-mediated cAMP accumulation to pEC50 for agonist activity at human adenosine A3 receptor expressed in FlpIn-CHO cells assessed as increase in ERK1/2 phosphorylation CHEMBL4371007
Adenosine A3 receptor EC50 = 12.59 nM Agonist activity at adenosine A3 receptor (unknown origin) expressed in serum starved CHO cells assessed as increase in cell survival after 24 hrs by propidium iodide staining-based assay CHEMBL4371007
Adenosine A3 receptor Emax = 79.0 % Agonist activity at adenosine A3 receptor (unknown origin) expressed in serum starved CHO cells assessed as increase in cell survival after 24 hrs by propidium iodide staining-based assay relative to control CHEMBL4371007
Adenosine A3 receptor Ratio = 44.0 Ratio of pEC50 for agonist activity at human adenosine A3 receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-mediated cAMP accumulation to pEC50 for agonist activity at adenosine A3 receptor (unknown origin) expressed in serum starved CHO cells assessed as increase in cell survival after 24 hrs by propidium iodide staining-based assay CHEMBL4371007