Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.008523 7
Target name Tax id
CDK2/Cyclin A2 9606.0
Histone deacetylase 1 9606.0
435.919
Chemical Representations
InChI InChI=1S/C22H22ClN7O/c1-13(2)30-12-26-18-19(28-22(23)29-20(18)30)25-11-14-7-9-15(10-8-14)21(31)27-17-6-4-3-5-16(17)24/h3-10,12-13H,11,24H2,1-2H3,(H,27,31)(H,25,28,29)
InChI Key HXKTVIVNGMSTKH-UHFFFAOYSA-N
SMILES CC(C)n1cnc2c(NCc3ccc(C(=O)Nc4ccccc4N)cc3)nc(Cl)nc21
Molecular Formula C22H22ClN7O
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
 No Image Available
Unmatch
Calculated Properties
logP 4.507 Computed by RDKit
Heavy Atom Count 31 Computed by RDKit
Ring Count 4 Computed by RDKit
Hydrogen Bond Acceptor Count 7 Computed by RDKit
Hydrogen Bond Donor Count 3 Computed by RDKit
Rotatable Bond Count 6 Computed by RDKit
Topological Polar Surface Area 110.750 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
HCT-116 Inhibition = 73.2 % Antiproliferative activity against human HCT-116 cells assessed as reduction in cell growth at 2 uM incubated for 72 hrs by CCK-8 assay relative to control CHEMBL4765302
HCT-116 Inhibition = 76.04 % Antiproliferative activity against human HCT-116 cells assessed as reduction in cell growth at 8 uM incubated for 72 hrs by CCK-8 assay relative to control CHEMBL4765302
HepG2 Inhibition = 63.77 % Antiproliferative activity against human HepG2 cells assessed as reduction in cell growth at 2 uM incubated for 72 hrs by CCK-8 assay relative to control CHEMBL4765302
HepG2 Inhibition = 74.41 % Antiproliferative activity against human HepG2 cells assessed as reduction in cell growth at 8 uM incubated for 72 hrs by CCK-8 assay relative to control CHEMBL4765302
NCI-H460 Inhibition = 54.15 % Antiproliferative activity against human H460 cells assessed as reduction in cell growth at 2 uM incubated for 72 hrs by CCK-8 assay relative to control CHEMBL4765302
NCI-H460 Inhibition = 80.49 % Antiproliferative activity against human H460 cells assessed as reduction in cell growth at 8 uM incubated for 72 hrs by CCK-8 assay relative to control CHEMBL4765302
Histone deacetylase 1 Inhibition = 89.72 % Inhibition of recombinant human HDAC1 at 10 uM using SIRT1 as substrate incubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence based assay relative to control CHEMBL4765302
CDK2/Cyclin A2 Inhibition = 73.17 % Inhibition of recombinant human N-terminal GST-tagged CDK2/CyclinA2 expressed in baculovirus infected Sf21 cells at 10 uM using histone H1 as substrate incubated for 10 mins by luminescence based assay relative to control CHEMBL4765302
NCI-H460 IC50 = 3410.0 nM Antiproliferative activity against human NCI-H460 cells assessed as reduction in cell growth incubated for 72 hrs by CCK-8 assay CHEMBL4765302
A-375 IC50 = 2170.0 nM Antiproliferative activity against human A-375 cells assessed as reduction in cell growth incubated for 72 hrs by CCK-8 assay CHEMBL4765302
HepG2 IC50 = 3320.0 nM Antiproliferative activity against human HepG2 cells assessed as reduction in cell growth incubated for 72 hrs by CCK-8 assay CHEMBL4765302
HCT-116 IC50 = 800.0 nM Antiproliferative activity against human HCT-116 cells assessed as reduction in cell growth incubated for 72 hrs by CCK-8 assay CHEMBL4765302
HeLa IC50 = 2130.0 nM Antiproliferative activity against human HeLa cells assessed as reduction in cell growth incubated for 72 hrs by CCK-8 assay CHEMBL4765302