Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.004311 0 THYMIDINE_TRIPHOSPHATE
Target name Tax id
Pyrimidinergic receptor P2Y4 11676.0
DNA polymerase alpha subunit 11676.0
Thymidine kinase 11676.0
Pyrimidinergic receptor P2Y6 11676.0
Purinergic receptor P2Y2 11676.0
DNA polymerase gamma subunit 1 11676.0
DNA polymerase beta 11676.0
Human immunodeficiency virus type 1 reverse transcriptase 11676.0
498.167
Chemical Representations
InChI InChI=1S/C10H17N2O15P3/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(25-9)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1
InChI Key RZCIEJXAILMSQK-JXOAFFINSA-N
SMILES Cc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
Molecular Formula C10H17N2O15P3
Functional Fragments
Base Ribose Phosphate
Base Structure
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Calculated Properties
logP -2.192 Computed by RDKit
Heavy Atom Count 30 Computed by RDKit
Ring Count 2 Computed by RDKit
Hydrogen Bond Acceptor Count 12 Computed by RDKit
Hydrogen Bond Donor Count 7 Computed by RDKit
Rotatable Bond Count 8 Computed by RDKit
Topological Polar Surface Area 264.370 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
LM Incorporation rate = 671.0 c.p.m. hr-1 Effect (10e-3 M) on DNA synthesis in mouse LM(TK-) cells blocked in DNA synthesis with Aminopterin CHEMBL1123487
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 = 460.0 nM Compound was evaluated for 50% inhibition of HBV polymerases (Hepatitis B virus) CHEMBL1131623
DNA polymerase alpha subunit IC50 = 1000.0 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 > 200000.0 nM Compound was evaluated for the inhibition of cellular DNA polymerase (beta) CHEMBL1131623
DNA polymerase gamma subunit 1 IC50 = 80000.0 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
Thymidine kinase Ki = 6500.0 nM Evaluated for the Non-competitive inhibition constant Ki against TdR varied rat cytoplasmic soluble thymidine kinase CHEMBL1122168
Thymidine kinase Ki = 3700.0 nM Evaluated for the mixed objective Non-competitive inhibition constant Ki against TdR varied rat mitochondrial thymidine kinase CHEMBL1122168
ADMET Vmax = 45.3 pM U-1 min-1 Kinetic parameter Vmax was determined CHEMBL1135102
ADMET Km = 1140.0 nM Kinetic parameter Km was determined CHEMBL1135102
ADMET Ratio = 39.7 Efficiency expressed as ratio of Vmax to that of Km was determined CHEMBL1135102
Pyrimidinergic receptor P2Y6 EC50 = 140.0 nM Agonist activity at human recombinant P2Y6 receptor expressed in 1321N1 cells assessed as stimulation of phospholipase C CHEMBL1142934
Pyrimidinergic receptor P2Y4 EC50 = 3900.0 nM Agonist activity at human recombinant P2Y4 receptor expressed in 1321N1 cells assessed as stimulation of phospholipase C CHEMBL1142934
Purinergic receptor P2Y2 EC50 = 480.0 nM Agonist activity at human recombinant P2Y2 receptor expressed in 1321N1 cells assessed as stimulation of phospholipase C CHEMBL1142934
Human immunodeficiency virus type 1 reverse transcriptase Kd = 2100.0 nM Binding affinity to HIV1 reverse transcriptase assessed as L-3'-azido-NTP incorporation in nascent DNA CHEMBL1828605
Human immunodeficiency virus type 1 reverse transcriptase Kd = 2900.0 nM Binding affinity to HIV1 reverse transcriptase M184V mutant assessed as L-3'-azido-NTP incorporation in nascent DNA CHEMBL1828605
Human immunodeficiency virus type 1 reverse transcriptase Ratio = 231.0 /uM/min Ratio Kpol to Kd for wild type HIV 1 reverse transcriptase CHEMBL1828605
Human immunodeficiency virus type 1 reverse transcriptase Ratio = 138.0 /uM/min Ratio Kpol to Kd for wild type HIV 1 reverse transcriptase M184V mutant CHEMBL1828605