Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.002894 2
Target name Tax id
Adenosine kinase 64320.0
NS5 64320.0
382.376
Chemical Representations
InChI InChI=1S/C19H18N4O5/c20-17-14-10(12-5-9-3-1-2-4-11(9)27-12)6-23(18(14)22-8-21-17)19-16(26)15(25)13(7-24)28-19/h1-6,8,13,15-16,19,24-26H,7H2,(H2,20,21,22)/t13-,15-,16-,19-/m1/s1
InChI Key CUWOUDNQUDFGPI-NVQRDWNXSA-N
SMILES Nc1ncnc2c1c(-c1cc3ccccc3o1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Molecular Formula C19H18N4O5
Functional Fragments
Base Ribose Phosphate
Base Structure
Unmatch
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Match
Calculated Properties
logP 1.038 Computed by RDKit
Heavy Atom Count 28 Computed by RDKit
Ring Count 5 Computed by RDKit
Hydrogen Bond Acceptor Count 9 Computed by RDKit
Hydrogen Bond Donor Count 4 Computed by RDKit
Rotatable Bond Count 3 Computed by RDKit
Topological Polar Surface Area 139.790 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
A549 GI50 = 7020.0 nM Cytostatic activity against human A549 cells after 5 days by SRB assay CHEMBL1811802
NCI-H23 GI50 = 5400.0 nM Cytostatic activity against human NCI-H23 cells after 5 days by SRB assay CHEMBL1811802
DU-145 GI50 Cytostatic activity against human DU145 cells after 5 days by SRB assay CHEMBL1811802
PC-3 GI50 = 6290.0 nM Cytostatic activity against human PC3 cells after 5 days by SRB assay CHEMBL1811802
HCT-116 GI50 = 3740.0 nM Cytostatic activity against human HCT116 cells after 5 days by SRB assay CHEMBL1811802
HCT-15 GI50 Cytostatic activity against human HCT15 cells after 5 days by SRB assay CHEMBL1811802
Unchecked GI50 = 6730.0 nM Cytostatic activity against human Hs578 cells after 5 days by SRB assay CHEMBL1811802
BT-549 GI50 > 10000.0 nM Cytostatic activity against human BT549 cells after 5 days by SRB assay CHEMBL1811802
MT4 GI50 = 4800.0 nM Cytostatic activity against human MT4 cells after 5 days by SRB assay CHEMBL1811802
HL-60 IC50 > 10000.0 nM Cytotoxicity against human HL60 cells after 3 days by XTT assay CHEMBL1811802
NON-PROTEIN TARGET IC50 > 10000.0 nM Cytotoxicity against human HeLaS3 cells after 3 days by XTT assay CHEMBL1811802
CCRF-CEM IC50 = 3950.0 nM Cytotoxicity against human CCRF-CEM cells after 3 days by XTT assay CHEMBL1811802
Adenosine kinase IC50 > 10000.0 nM Inhibition of human ADK using [3H]-adenosine by scintillation counting CHEMBL1811802
MRC5 CC50 = 35100.0 nM Cytotoxicity against human MRC5 cells by MTT assay CHEMBL3352218
BJ CC50 = 21200.0 nM Cytotoxicity against human BJ cells by MTT assay CHEMBL3352218
Adenosine kinase IC50 > 10000.0 nM Inhibition of human ADK expressed in Escherichia coli BL21(DE3) cells using [3H]adenosine by liquid scintillation counting method CHEMBL3352218
Unchecked IC50 = 1800.0 nM Inhibition of Mycobacterium tuberculosis ADK expressed in Escherichia coli BL21(DE3) cells using [3H]adenosine by liquid scintillation counting method CHEMBL3352218
Mycobacterium bovis BCG IC50 = 2270.0 nM Antimycobacterial activity against Mycobacterium bovis BCG assessed as microbial growth inhibition incubated for 21 days CHEMBL3352218
Mycobacterium tuberculosis H37Rv MIC = 16000.0 nM Antimycobacterial activity against Mycobacterium tuberculosis H37Rv My 331/88 assessed as microbial growth inhibition incubated for 14 days CHEMBL3352218
Mycobacterium tuberculosis MIC = 16000.0 nM Antimycobacterial activity against multidrug resistant Mycobacterium tuberculosis Praha 131 assessed as microbial growth inhibition incubated for 14 days CHEMBL3352218
Unchecked Activity Activity of Mycobacterium tuberculosis ADK expressed in Escherichia coli BL21(DE3) cells assessed as compound phosphorylation by measuring conversion of compound to 5'-phosphate CHEMBL3352218
Dengue virus EC50 = 13000.0 nM Antiviral activity against DENV CHEMBL5150000
Zika virus EC50 = 2200.0 nM Antiviral activity against Zika virus CHEMBL5150000
NS5 IC50 = 500.0 nM Inhibition of Zika virus RNA-dependent RNA polymerase CHEMBL5150000