Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.004095 0
Target name Tax id
Histidine triad nucleotide-binding protein 1 9986.0
DNA polymerase alpha subunit 9986.0
481.349
Chemical Representations
InChI InChI=1S/C16H22F2N5O8P/c1-8(24)22-5-2-3-9(22)13(26)21-32(28,29)30-7-10-12(25)16(17,18)14(31-10)23-6-4-11(19)20-15(23)27/h4,6,9-10,12,14,25H,2-3,5,7H2,1H3,(H2,19,20,27)(H2,21,26,28,29)/t9-,10+,12+,14+/m0/s1
InChI Key BYIWQHXWSPDYKJ-UZWIWUQPSA-N
SMILES CC(=O)N1CCC[C@H]1C(=O)NP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O
Molecular Formula C16H22F2N5O8P
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Calculated Properties
logP -1.037 Computed by RDKit
Heavy Atom Count 32 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 186.310 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
K562 IC50 = 30000.0 nM Cytotoxicity against human K562 cells assessed as reduction of cell survival after 48 hrs by MTT assay CHEMBL3232882
HUVEC IC50 = 10000.0 nM Cytotoxicity against HUVEC assessed as cell after 48 hrs by MTT assay CHEMBL3232882
HeLa IC50 = 80000.0 nM Cytotoxicity against human HeLa cells assessed as reduction of cell survival after 72 hrs by MTT assay CHEMBL3232882
HeLa IC50 = 800.0 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 = 550.0 nM Cytotoxicity against human CFPAC-1 cells assessed as reduction of cell survival after 96 hrs by MTT assay CHEMBL3232882
Unchecked EC50 = 680000.0 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 = 1160000.0 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 = 410000.0 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 = 89.6 % 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 = 80.2 % 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