Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000046 2
Target name Tax id
Adenosine A2a receptor
Adenosine A3 receptor
Adenosine A1 receptor
423.236
Chemical Representations
InChI InChI=1S/C11H14IN5O3S/c1-21-2-4-6(18)7(19)10(20-4)17-3-14-5-8(13)15-11(12)16-9(5)17/h3-4,6-7,10,18-19H,2H2,1H3,(H2,13,15,16)/t4-,6-,7-,10-/m1/s1
InChI Key PAXFOAXYSPIKAQ-KQYNXXCUSA-N
SMILES CSC[C@H]1O[C@@H](n2cnc3c(N)nc(I)nc32)[C@H](O)[C@@H]1O
Molecular Formula C11H14IN5O3S
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Match
Calculated Properties
logP -0.005 Computed by RDKit
Heavy Atom Count 21 Computed by RDKit
Ring Count 3 Computed by RDKit
Hydrogen Bond Acceptor Count 9 Computed by RDKit
Hydrogen Bond Donor Count 3 Computed by RDKit
Rotatable Bond Count 3 Computed by RDKit
Topological Polar Surface Area 119.310 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Adenosine A1 receptor Displacement = 42.8 % Ability to displace [3H]DPCPX from Adenosine A1 receptor in rat cortical membrane at 10e-5 M CHEMBL1135807
Adenosine A2a receptor Ki = 3900.0 nM Binding affinity at Adenosine A2A receptor in rat striatal membrane by [3H]ZM-241385 displacement. CHEMBL1135807
Adenosine A3 receptor Ki = 257.0 nM Binding affinity at human Adenosine A3 receptor expressed in HEK 293 cells by [125I]-AB MECA displacement. CHEMBL1135807
Adenosine A2a receptor Emax = 100.0 % Maximum level of G-protein activation (Emax) compared to CGS 21680 through Adenosine A2A receptor in CHO cells using cAMP assay CHEMBL1135807
Adenosine A3 receptor Emax = 41.0 % % inhibition of forskolin induced (10 uM) cAMP production compared to C1-IB-MECA through Adenosine A3 receptor expressed in CHO cells at 30 uM CHEMBL1135807
Trypanosoma brucei rhodesiense IC50 = 5000.0 nM Antitrypanosomal activity against bloodstream forms of Trypanosoma brucei rhodesiense STIB900 trypomastigotes after 72 hrs by alamar blue assay CHEMBL3997846
Unchecked Ratio IC50 = 27.0 Selectivity index, ratio of IC50 for rat L6 cells to IC50 for bloodstream forms of Trypanosoma brucei rhodesiense STIB900 trypomastigotes CHEMBL3997846
Trypanosoma cruzi IC50 = 88000.0 nM Antitrypanosomal activity against Trypanosoma cruzi Tulahuen strain C2C4 amastigote forms harboring LacZ infected in rat L6 cells after 96 hrs by CPRG/Nonidet reagent based photometric method CHEMBL3997846
Unchecked Ratio IC50 = 2.0 Selectivity index, ratio of IC50 for rat L6 cells to IC50 for Trypanosoma cruzi Tulahuen strain C2C4 amastigote forms harboring LacZ infected in rat L6 cells CHEMBL3997846
Leishmania donovani IC50 = 132000.0 nM Antileishmanial activity against Leishmania donovani MHOM/SD/62/ISCL2D axenic amastigotes after 72 hrs by alamar blue assay CHEMBL3997846
Unchecked Ratio IC50 = 1.0 Selectivity index, ratio of IC50 for rat L6 cells to IC50 for Leishmania donovani MHOM/SD/62/ISCL2D axenic amastigotes CHEMBL3997846