Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000137 2
Target name Tax id
Adenosine A2a receptor 9606.0
S-adenosylmethionine decarboxylase 1 9606.0
Heat shock protein HSP 90-alpha 9606.0
Adenosylhomocysteinase 9606.0
Adenosine kinase 9606.0
Endoplasmin 9606.0
Adenosine A1 receptor 9606.0
Adenosine A3 receptor 9606.0
266.261
Chemical Representations
InChI InChI=1S/C10H14N6O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1,11H2,(H2,12,13,14)/t4-,6-,7-,10-/m1/s1
InChI Key GVSGUDGNTHCZHI-KQYNXXCUSA-N
SMILES NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
Molecular Formula C10H14N6O3
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
 No Image Available
Match
Calculated Properties
logP -2.014 Computed by RDKit
Heavy Atom Count 19 Computed by RDKit
Ring Count 3 Computed by RDKit
Hydrogen Bond Acceptor Count 9 Computed by RDKit
Hydrogen Bond Donor Count 4 Computed by RDKit
Rotatable Bond Count 2 Computed by RDKit
Topological Polar Surface Area 145.330 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
S-adenosylmethionine decarboxylase 1 Ki = 1700000.0 nM In vitro inhibitory activity against S-adenosyl-L-methionine decarboxylase using liver from rat in absence of putrescine CHEMBL1122056
S-adenosylmethionine decarboxylase 1 Ki = 200000.0 nM In vitro inhibitory activity against S-adenosyl-L-methionine decarboxylase using liver from rat in presence of 1 mM putrescine CHEMBL1122056
Adenosine kinase IC50 = 15.0 nM In vitro inhibition of Adenosine kinase (AK) CHEMBL1134440
Adenosine kinase IC50 = 6330.0 nM Inhibition of adenosine phosphorylation in confluent IMR-32 (human neuroblastoma) cells. CHEMBL1134440
Adenosine kinase IC50 = 15.0 nM In vitro inhibition of Adenosine kinase of rat brain cytosol. CHEMBL1133950
Adenosine A2a receptor Ki = 534.0 nM Binding affinity against WT human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385 CHEMBL1144939
Adenosine A2a receptor Ki = 407.0 nM Binding affinity against T88D human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385 CHEMBL1144939
Adenosine A2a receptor Ki = 492.0 nM Binding affinity against T88E human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385 CHEMBL1144939
Adenosine A2a receptor Ki = 52.0 nM Binding affinity against Q89D human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385 CHEMBL1144939
Adenosine A2a receptor Ki = 604.0 nM Binding affinity against S277E human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385 CHEMBL1144939
Adenosine A2a receptor Ki nM Binding affinity against H278D human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385; ND = No data CHEMBL1144939
Adenosine A2a receptor Ki nM Binding affinity against H278E human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385; ND = No data. CHEMBL1144939
Adenosine A3 receptor Ki = 1000000.0 nM Binding affinity at wild-type Adenosine A3 receptor expressed in COS-7 cells CHEMBL1134644
Adenosine A3 receptor Ki = 425.0 nM Binding affinity at Mutant (H272E) human adenosine A3 receptor expressed in COS-7 cells CHEMBL1134644
Adenosine A3 receptor Ki > 10.0 nM Binding affinity at rat adenosine A3 receptor in RBL-2H3 cells CHEMBL1134644
Adenosine A1 receptor Ki > 10.0 nM Binding affinity at rat brain Adenosine A1 receptor CHEMBL1134644
Adenosine A2a receptor Ki > 10.0 nM Binding affinity at rat brain Adenosine A2A receptor in CHO cells CHEMBL1134644
Adenosine kinase IC50 = 170.0 nM Inhibition of recombinant human adenosine kinase CHEMBL1133459
Adenosine kinase IC50 = 170.0 nM Inhibitory activity against Human Recombinant Adenosine Kinase CHEMBL1144426
Adenosylhomocysteinase IC50 = 75020.0 nM Inhibition of human recombinant placental SAH CHEMBL1149568
Trichomonas vaginalis GI = 24.1 % Growth inhibition of Trichomonas vaginalis T1 at 100 uM after 24 hrs by hemocytometry CHEMBL2029336
Adenosine kinase IC50 = 8000.0 nM Inhibition of wild-type N-terminal TEV cleavage site-fused/His-tagged Mycobacterium tuberculosis H37Rv adenosine kinase expressed in Escherichia coli BL21 (DE3) using adenosine as substrate in presence of ATP and PEP by pyruvate kinase-lactate dehydrogenase coupled UV-vis spectrophotometric method CHEMBL4393679
Endoplasmin Kd > 50000.0 nM Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay CHEMBL4680372
Endoplasmin Ki > 10000.0 nM Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay CHEMBL4680372
Heat shock protein HSP 90-alpha Kd > 50000.0 nM Displacement of FITC-geldanamycin from HSP90alpha (unknown origin) after 24 hrs by fluorescence polarization assay CHEMBL4680372
Heat shock protein HSP 90-alpha Ki > 3000.0 nM Displacement of FITC-geldanamycin from HSP90alpha (unknown origin) after 24 hrs by fluorescence polarization assay CHEMBL4680372
Endoplasmin Activity = 0.0 % Displacement of FITC-geldanamycin from GRP94 (unknown origin) at 50 uM after 24 hrs by fluorescence polarization assay relative to control CHEMBL4680372
Heat shock protein HSP 90-alpha Activity = 0.0 % Displacement of FITC-geldanamycin from HSP90alpha (unknown origin) at 50 uM after 24 hrs by fluorescence polarization assay relative to control CHEMBL4680372