Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.004202 0
Target name Tax id
Histidine triad nucleotide-binding protein 1 9986.0
DNA polymerase alpha subunit 9986.0
531.409
Chemical Representations
InChI InChI=1S/C20H24F2N5O8P/c1-11(28)24-13(9-12-5-3-2-4-6-12)17(30)26-36(32,33)34-10-14-16(29)20(21,22)18(35-14)27-8-7-15(23)25-19(27)31/h2-8,13-14,16,18,29H,9-10H2,1H3,(H,24,28)(H2,23,25,31)(H2,26,30,32,33)/t13-,14+,16+,18+/m0/s1
InChI Key YGOLOXBHJQGJSJ-GARXJVFOSA-N
SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)NP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O
Molecular Formula C20H24F2N5O8P
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Calculated Properties
logP -0.300 Computed by RDKit
Heavy Atom Count 36 Computed by RDKit
Ring Count 3 Computed by RDKit
Hydrogen Bond Acceptor Count 10 Computed by RDKit
Hydrogen Bond Donor Count 5 Computed by RDKit
Rotatable Bond Count 9 Computed by RDKit
Topological Polar Surface Area 195.100 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
K562 IC50 = 80000.0 nM Cytotoxicity against human K562 cells assessed as reduction of cell survival after 48 hrs by MTT assay CHEMBL3232882
HUVEC IC50 = 200000.0 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 = 45000.0 nM Cytotoxicity against human HeLa cells assessed as reduction of cell survival after 96 hrs by MTT assay CHEMBL3232882
CFPAC-1 IC50 = 420.0 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 = 71.0 % 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 = 45.9 % 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
Histidine triad nucleotide-binding protein 1 Drug metabolism = 19.6 % Drug metabolism in human K562 cell lysate assessed as HINT-1-mediated gemcitabine formation at 1 mM after 22 hrs by RP-HPLC analysis in presence of phosphatase inhibitor relative to control CHEMBL3232882
Histidine triad nucleotide-binding protein 1 Drug metabolism = 48.5 % Drug metabolism in human K562 cell lysate assessed as HINT-1-mediated gemcitabine formation at 1 mM in absence of phosphatase inhibitor 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