Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000484 2
Target name Tax id
Adenosine kinase 9606.0
412.450
Chemical Representations
InChI InChI=1S/C20H24N6O4/c27-10-14-16(28)17(29)20(30-14)26-12-23-15-18(21-11-22-19(15)26)25-8-6-24(7-9-25)13-4-2-1-3-5-13/h1-5,11-12,14,16-17,20,27-29H,6-10H2/t14-,16-,17-,20-/m1/s1
InChI Key FVRJZHPJEJJPPT-WVSUBDOOSA-N
SMILES OC[C@H]1O[C@@H](n2cnc3c(N4CCN(c5ccccc5)CC4)ncnc32)[C@H](O)[C@@H]1O
Molecular Formula C20H24N6O4
Functional Fragments
Base Ribose Phosphate
Base Structure
Unmatch
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Match
Calculated Properties
logP -0.236 Computed by RDKit
Heavy Atom Count 30 Computed by RDKit
Ring Count 5 Computed by RDKit
Hydrogen Bond Acceptor Count 10 Computed by RDKit
Hydrogen Bond Donor Count 3 Computed by RDKit
Rotatable Bond Count 4 Computed by RDKit
Topological Polar Surface Area 120.000 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Huh-7 IC50 > 100000.0 nM Cytotoxicity against human HuH7 cells after 72 hrs by SRB assay CHEMBL2040791
HepG2 IC50 > 100000.0 nM Cytotoxicity against human HepG2 cells after 72 hrs by SRB assay CHEMBL2040791
HCT-116 IC50 > 100000.0 nM Cytotoxicity against human HCT116 cells after 72 hrs by SRB assay CHEMBL2040791
MCF7 IC50 > 100000.0 nM Cytotoxicity against human MCF7 cells after 72 hrs by SRB assay CHEMBL2040791
Huh-7 IC50 Cytotoxicity against human HuH7 cells after 72 hrs by SRB assay CHEMBL2040791
HepG2 IC50 Cytotoxicity against human HepG2 cells after 72 hrs by SRB assay CHEMBL2040791
HCT-116 IC50 Cytotoxicity against human HCT116 cells after 72 hrs by SRB assay CHEMBL2040791
MCF7 IC50 Cytotoxicity against human MCF7 cells after 72 hrs by SRB assay CHEMBL2040791
NON-PROTEIN TARGET IC50 > 100000.0 nM Cytotoxicity against human Mahlavu cells after 72 hrs by SRB assay CHEMBL2040791
NON-PROTEIN TARGET IC50 > 100000.0 nM Cytotoxicity against human FOCUS cells after 72 hrs by SRB assay CHEMBL2040791
NHDF CC50 = 30900.0 nM Cytotoxicity against HDF cells assessed as reduction in cell viability measured after 48 hrs by resazurin dye-based assay CHEMBL4393679
Adenosine kinase Ki = 120.2 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
Mycobacterium tuberculosis EC50 >= 65000.0 nM Antimycobacterial activity against Mycobacterium tuberculosis MC2 7000 after 6 days by micro plate alamar blue assay CHEMBL4393679
Adenosine kinase Ki = 5100.0 nM Inhibition of recombinant human 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 assay CHEMBL4393679