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Compound Detail

CHEMBL363559

DEOXYTHYMIDINE_TRIPHOSPHATE
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Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL363559
Name DEOXYTHYMIDINE_TRIPHOSPHATE
Phase Preclinical
Structure Type MOL
InChI Key NHVNXKFIZYSCEB-XLPZGREQSA-N
3
Targets
13
Activities
3
Assay Types
4
PK Parameters
17
Publications
0
Known Names

Molecular Properties

482.2
MW (Da)
-1.16
ALogP
11
HBA
6
HBD
244.1
PSA (Ų)
0.24
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C10H17N2O14P3
MW 482.17
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 1.13

Activity Summary

Kd 10 meas. best 5.92
IC50 2 meas. best 6.13
Ki 1 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 Ki 7.21 7.21 61.0 1
Unchecked
CHEMBL612545
 IC50 6.13 6.13 740.0 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 Kd 5.92 5.1863 1200.0 8
DNA polymerase beta
CHEMBL2392
 IC50 5.85 5.85 1400.0 1
Unchecked
CHEMBL612545
 Kd 5.54 5.54 2900.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 2.0 hr Bos taurus
t1/2 - - Homo sapiens
T1/2 0.5 hr -
T1/2 0.43 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase Ki = 61.0 nM 7.21 Inhibitory constant against HIV-1 reverse transcriptase 15801860
Unchecked IC50 = 740.0 nM 6.13 Inhibition of human DNA polymerase-gamma 28274633
Human immunodeficiency virus type 1 reverse transcriptase Kd = 1200.0 nM 5.92 Binding affinity to HIV1 LAI reverse transcriptase M41L/L210W/T215Y mutant 17967907
DNA polymerase beta IC50 = 1400.0 nM 5.85 Inhibition of human DNA polymerase-beta 28274633
Human immunodeficiency virus type 1 reverse transcriptase Kd = 2080.0 nM 5.68 Binding affinity to wild type HIV1 LAI reverse transcriptase 17967907
Human immunodeficiency virus type 1 reverse transcriptase Kd = 2200.0 nM 5.66 Binding affinity to HIV1 reverse transcriptase 19596885
Human immunodeficiency virus type 1 reverse transcriptase Kd = 2650.0 nM 5.58 Binding affinity to HIV1 LAI reverse transcriptase M41L/L210W/T215Y/M184V mutant 17967907
Human immunodeficiency virus type 1 reverse transcriptase Kd = 2850.0 nM 5.54 Binding affinity to HIV1 LAI reverse transcriptase M184V mutant 17967907
Unchecked Kd = 2900.0 nM 5.54 Binding affinity to HIV1 LAI reverse transcriptase M41L/L210W/T215Y/M184V/G333D ... 17967907
Human immunodeficiency virus type 1 reverse transcriptase Kd = 15400.0 nM 4.81 Inhibition of DNA-dependent DNA polymerase activity of HIV 1 reverse transcripta... 18391035
Human immunodeficiency virus type 1 reverse transcriptase Kd = 67100.0 nM 4.17 Inhibition of RNA-dependent DNA polymerase activity of HIV 1 reverse transcripta... 18391035
Human immunodeficiency virus type 1 reverse transcriptase Kd = 73200.0 nM 4.13 Inhibition of DNA-dependent DNA polymerase activity of HIV 1 reverse transcripta... 18391035

Literature References

PubMed DOI Target Context # Activities
19704131 10.1128/aac.00686-09 Human immunodeficiency virus type 1 reverse transcriptase 24
15943470 10.1021/jm050060l Human immunodeficiency virus type 1 reverse transcriptase 21
18391035 10.1128/aac.00083-08 Human immunodeficiency virus type 1 reverse transcriptase 12
17967907 10.1128/aac.00904-07 Human immunodeficiency virus type 1 reverse transcriptase 8
21413808 10.1021/jm1013693 Human immunodeficiency virus type 1 reverse transcriptase 3
19596885 10.1128/aac.00392-09 Human immunodeficiency virus type 1 reverse transcriptase 3
36099330 10.1021/acs.jmedchem.2c00665 No relevant target 2
17967907 10.1128/aac.00904-07 Unchecked 2
17573351 10.1074/jbc.m703972200 Unchecked 2
19678643 10.1021/jm801176e Human immunodeficiency virus type 1 reverse transcriptase 1
15615539 10.1021/jm040116w CCRF-CEM 1
15615539 10.1021/jm040116w Serum 1
24102161 10.1021/jm401232v Human immunodeficiency virus type 1 reverse transcriptase 1
458818 10.1021/jm00192a005 Thymidine kinase, cytosolic 1
28274633 10.1016/j.bmcl.2017.02.037 Unchecked 1
28274633 10.1016/j.bmcl.2017.02.037 DNA polymerase beta 1
15801860 10.1021/jm040101y Human immunodeficiency virus type 1 reverse transcriptase 1

Data from ChEMBL 36 via Core Engine