Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.004216 0
Target name Tax id
DNA polymerase gamma subunit 1
DNA polymerase beta
Human immunodeficiency virus type 1 reverse transcriptase
DNA polymerase alpha subunit
483.175
Chemical Representations
InChI InChI=1S/C10H17FN3O12P3/c1-5-3-14(10(15)13-9(5)12)8-2-6(11)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8H,2,4H2,1H3,(H,19,20)(H,21,22)(H2,12,13,15)(H2,16,17,18)/t6-,7+,8+/m1/s1
InChI Key RDNFSVWPIOKLKD-CSMHCCOUSA-N
SMILES Cc1cn([C@@H]2C[C@@H](F)[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1N
Molecular Formula C10H17FN3O12P3
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Calculated Properties
logP 0.103 Computed by RDKit
Heavy Atom Count 29 Computed by RDKit
Ring Count 2 Computed by RDKit
Hydrogen Bond Acceptor Count 11 Computed by RDKit
Hydrogen Bond Donor Count 5 Computed by RDKit
Rotatable Bond Count 8 Computed by RDKit
Topological Polar Surface Area 229.960 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 600.0 nM Compound was evaluated for 50% inhibition of HIV-RT (HIV reverse transcriptase) CHEMBL1131623
Hepatitis B virus IC50 = 30.0 nM Compound was evaluated for 50% inhibition of HBV polymerases (Hepatitis B virus) CHEMBL1131623
DNA polymerase alpha subunit IC50 = 15.0 nM Compound was evaluated for 50% inhibition of DHBV DNA polymerase (duck hepatitis B virus) CHEMBL1131623
DNA polymerase alpha subunit IC50 > 200000.0 nM Compound was evaluated for the inhibition of cellular DNA polymerase (alpha) CHEMBL1131623
DNA polymerase beta IC50 = 1000.0 nM Compound was evaluated for the inhibition of cellular DNA polymerase (beta) CHEMBL1131623
DNA polymerase gamma subunit 1 IC50 = 500.0 nM Compound was evaluated for the inhibition of cellular DNA polymerase (gamma) CHEMBL1131623
Unchecked IC50 = 100000.0 nM Compound was evaluated for the inhibition of cellular DNA polymerase (delta) CHEMBL1131623
Nucleic Acid IC50 > 100000.0 nM Compound was evaluated for the inhibition of cellular DNA polymerase (epsilon) CHEMBL1131623
Human immunodeficiency virus type 1 reverse transcriptase IC50 > 100000.0 nM Compound was evaluated for 50% inhibition of HIV-RT (HIV reverse transcriptase) CHEMBL1131623
Hepatitis B virus IC50 = 1900.0 nM Compound was evaluated for 50% inhibition of HBV polymerases (Hepatitis B virus) CHEMBL1131623
DNA polymerase alpha subunit IC50 = 2000.0 nM Compound was evaluated for 50% inhibition of DHBV DNA polymerase (duck hepatitis B virus) CHEMBL1131623
DNA polymerase alpha subunit IC50 > 200000.0 nM Compound was evaluated for the inhibition of cellular DNA polymerase (alpha) CHEMBL1131623
DNA polymerase beta IC50 > 200000.0 nM Compound was evaluated for the inhibition of cellular DNA polymerase (beta) CHEMBL1131623
DNA polymerase gamma subunit 1 IC50 > 50000.0 nM Compound was evaluated for the inhibition of cellular DNA polymerase (gamma) CHEMBL1131623
Unchecked IC50 > 200000.0 nM Compound was evaluated for the inhibition of cellular DNA polymerase (delta) CHEMBL1131623
Nucleic Acid IC50 > 100000.0 nM Compound was evaluated for the inhibition of cellular DNA polymerase (epsilon) CHEMBL1131623
Unchecked IC50 = 1900.0 nM Inhibition of HBV DNA polymerase CHEMBL1150782