Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.004131 0
Target name Tax id
Histidine triad nucleotide-binding protein 1 9986.0
DNA polymerase alpha subunit 9986.0
400.300
Chemical Representations
InChI InChI=1S/C11H15F2N4O6PS/c1-5(18)16-24(21,25)22-4-6-8(19)11(12,13)9(23-6)17-3-2-7(14)15-10(17)20/h2-3,6,8-9,19H,4H2,1H3,(H2,14,15,20)(H2,16,18,21,25)/t6-,8-,9-,24?/m1/s1
InChI Key HEOVRPBHXWKFSZ-PBBASEOCSA-N
SMILES CC(=O)NP(=O)(S)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O
Molecular Formula C11H15F2N4O6PS
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Match
Calculated Properties
logP -0.090 Computed by RDKit
Heavy Atom Count 25 Computed by RDKit
Ring Count 2 Computed by RDKit
Hydrogen Bond Acceptor Count 9 Computed by RDKit
Hydrogen Bond Donor Count 4 Computed by RDKit
Rotatable Bond Count 5 Computed by RDKit
Topological Polar Surface Area 145.770 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
K562 IC50 = 500000.0 nM Cytotoxicity against human K562 cells assessed as reduction of cell survival after 48 hrs by MTT assay CHEMBL3232882
HUVEC IC50 > 1000000.0 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 = 700000.0 nM Cytotoxicity against human HeLa cells assessed as reduction of cell survival after 96 hrs by MTT assay CHEMBL3232882
CFPAC-1 IC50 = 525000.0 nM Cytotoxicity against human CFPAC-1 cells assessed as reduction of cell survival after 72 hrs by MTT assay CHEMBL3232882
CFPAC-1 IC50 = 475000.0 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
No relevant target Stability % Stability of the compound in ammonium acetate buffer at 20 mM at pH 3 to 11 after 2 to 24 hrs by RP-HPLC analysis CHEMBL3232882
Histidine triad nucleotide-binding protein 1 Stability = 100.0 % 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 = 88.4 % 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