Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.004140 0
Target name Tax id
Histidine triad nucleotide-binding protein 1 9986.0
DNA polymerase alpha subunit 9986.0
446.303
Chemical Representations
InChI InChI=1S/C16H17F2N4O7P/c17-16(18)12(23)10(29-14(16)22-7-6-11(19)20-15(22)25)8-28-30(26,27)21-13(24)9-4-2-1-3-5-9/h1-7,10,12,14,23H,8H2,(H2,19,20,25)(H2,21,24,26,27)/t10-,12-,14-/m1/s1
InChI Key FLTYXOKRJBGVOB-MPKXVKKWSA-N
SMILES Nc1ccn([C@@H]2O[C@H](COP(=O)(O)NC(=O)c3ccccc3)[C@@H](O)C2(F)F)c(=O)n1
Molecular Formula C16H17F2N4O7P
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Match
Calculated Properties
logP 0.266 Computed by RDKit
Heavy Atom Count 30 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 6 Computed by RDKit
Topological Polar Surface Area 166.000 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
K562 IC50 = 70.0 nM Cytotoxicity against human K562 cells assessed as reduction of cell survival after 48 hrs by MTT assay CHEMBL3232882
HUVEC IC50 = 50.0 nM Cytotoxicity against HUVEC assessed as cell after 48 hrs by MTT assay CHEMBL3232882
HeLa IC50 > 1000000.0 nM Cytotoxicity against human HeLa cells assessed as reduction of cell survival after 72 hrs by MTT assay CHEMBL3232882
HeLa IC50 = 2000.0 nM Cytotoxicity against human HeLa cells assessed as reduction of cell survival after 96 hrs by MTT assay CHEMBL3232882
CFPAC-1 IC50 = 470.0 nM Cytotoxicity against human CFPAC-1 cells assessed as reduction of cell survival after 72 hrs by MTT assay CHEMBL3232882
CFPAC-1 IC50 = 320.0 nM Cytotoxicity against human CFPAC-1 cells assessed as reduction of cell survival after 96 hrs by MTT assay CHEMBL3232882
Unchecked EC50 > 2000000.0 nM Inhibition of Escherichia coli DNA polymerase 1 with 3' to 5'-exonucleolytic activity using dCTP as substrate assessed as single base extension reaction after 2 hrs CHEMBL3232882
Unchecked EC50 > 2000000.0 nM Inhibition of Escherichia coli DNA polymerase 1 without 3' to 5'-exonucleolytic activity using dCTP as substrate assessed as single base extension reaction after 2 hrs CHEMBL3232882
DNA polymerase alpha subunit EC50 > 500000.0 nM Inhibition of human DNA polymerase alpha using dCTP as substrate assessed as single base extension reaction after 2 hrs CHEMBL3232882
Unchecked Activity Activity of Escherichia coli DNA polymerase 1 with 3' to 5'-exonucleolytic activity after 2 hrs by single base extension reaction based electrophoresis method CHEMBL3232882
Histidine triad nucleotide-binding protein 1 Stability = 78.7 % Stability in human HeLa cell lysate assessed as HINT-1-mediated phosphoramidase activity by measuring compound remaining at 1 mM after 22 hrs by RP-HPLC analysis relative to control CHEMBL3232882
Histidine triad nucleotide-binding protein 1 Stability = 67.4 % Stability in human K562 cell lysate assessed as HINT-1-mediated phosphoramidase activity by measuring compound remaining at 1 mM after 22 hrs by RP-HPLC analysis relative to control CHEMBL3232882
Unchecked Activity Activity of Escherichia coli DNA polymerase 1 without 3' to 5'-exonucleolytic activity after 2 hrs by single base extension reaction based electrophoresis method CHEMBL3232882
Unchecked Activity Activity of Thermococcus sp. 9oN-7 therminator DNA polymerase after 2 hrs by single base extension reaction based electrophoresis method CHEMBL3232882
Unchecked Activity = 100.0 % Inhibition of Thermococcus sp. 9oN-7 therminator DNA polymerase assessed as single base extended product level after 2 hrs by single base extension reaction based electrophoresis method CHEMBL3232882
Histidine triad nucleotide-binding protein 1 Stability % Stability assessed as rabbit recombinant HINT1-mediated compound hydrolysis at 1 mM after 22 hrs by RP-HPLC analysis CHEMBL3232882