Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.004123 0
Target name Tax id
Histidine triad nucleotide-binding protein 1 9986.0
DNA polymerase alpha subunit 9986.0
447.291
Chemical Representations
InChI InChI=1S/C15H16F2N5O7P/c16-15(17)11(23)9(29-13(15)22-6-3-10(18)20-14(22)25)7-28-30(26,27)21-12(24)8-1-4-19-5-2-8/h1-6,9,11,13,23H,7H2,(H2,18,20,25)(H2,21,24,26,27)/t9-,11-,13-/m1/s1
InChI Key DRUIJEZGLYVKIN-IRUJWGPZSA-N
SMILES Nc1ccn([C@@H]2O[C@H](COP(=O)(O)NC(=O)c3ccncc3)[C@@H](O)C2(F)F)c(=O)n1
Molecular Formula C15H16F2N5O7P
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Match
Calculated Properties
logP -0.339 Computed by RDKit
Heavy Atom Count 30 Computed by RDKit
Ring Count 3 Computed by RDKit
Hydrogen Bond Acceptor Count 10 Computed by RDKit
Hydrogen Bond Donor Count 4 Computed by RDKit
Rotatable Bond Count 6 Computed by RDKit
Topological Polar Surface Area 178.890 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
K562 IC50 = 100.0 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 = 10000.0 nM Cytotoxicity against human HeLa cells assessed as reduction of cell survival after 72 hrs by MTT assay CHEMBL3232882
HeLa IC50 = 900.0 nM Cytotoxicity against human HeLa cells assessed as reduction of cell survival after 96 hrs by MTT assay CHEMBL3232882
CFPAC-1 IC50 = 620.0 nM Cytotoxicity against human CFPAC-1 cells assessed as reduction of cell survival after 72 hrs by MTT assay CHEMBL3232882
CFPAC-1 IC50 = 450.0 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 = 76.7 % 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 = 82.8 % 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