Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.004419 0
Target name Tax id
DNA polymerase gamma subunit 1
DNA polymerase beta
Human immunodeficiency virus type 1 reverse transcriptase
DNA polymerase alpha subunit
470.132
Chemical Representations
InChI InChI=1S/C9H14FN2O13P3/c10-5-3-8(12-2-1-7(13)11-9(12)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8H,3-4H2,(H,18,19)(H,20,21)(H,11,13,14)(H2,15,16,17)/t5-,6+,8+/m1/s1
InChI Key VVPGYVUQJIIYAD-CHKWXVPMSA-N
SMILES O=c1ccn([C@@H]2C[C@@H](F)[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1
Molecular Formula C9H14FN2O13P3
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Match
Calculated Properties
logP -0.494 Computed by RDKit
Heavy Atom Count 28 Computed by RDKit
Ring Count 2 Computed by RDKit
Hydrogen Bond Acceptor Count 10 Computed by RDKit
Hydrogen Bond Donor Count 5 Computed by RDKit
Rotatable Bond Count 8 Computed by RDKit
Topological Polar Surface Area 223.910 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 70.0 nM Compound was evaluated for 50% inhibition of HIV-RT (HIV reverse transcriptase) CHEMBL1131623
Hepatitis B virus IC50 = 25000.0 nM Compound was evaluated for 50% inhibition of HBV polymerases (Hepatitis B virus) CHEMBL1131623
DNA polymerase alpha subunit IC50 > 40000.0 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 = 3000.0 nM Compound was evaluated for the inhibition of cellular DNA polymerase (beta) CHEMBL1131623
DNA polymerase gamma subunit 1 IC50 = 3500.0 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 > 200000.0 nM Compound was evaluated for 50% inhibition of HIV-RT (HIV reverse transcriptase) CHEMBL1131623
Hepatitis B virus IC50 = 35000.0 nM Compound was evaluated for 50% inhibition of HBV polymerases (Hepatitis B virus) CHEMBL1131623
DNA polymerase alpha subunit IC50 > 40000.0 nM Compound was evaluated for 50% inhibition of DHBV DNA polymerase (duck hepatitis B virus) CHEMBL1131623
DNA polymerase alpha subunit IC50 > 100000.0 nM Compound was evaluated for the inhibition of cellular DNA polymerase (alpha) CHEMBL1131623
DNA polymerase beta IC50 > 100000.0 nM Compound was evaluated for the inhibition of cellular DNA polymerase (beta) CHEMBL1131623
DNA polymerase gamma subunit 1 IC50 > 100000.0 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