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Compound Detail

CHEMBL1383

DDA-TRIPHOSPHATE
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Nc1ncnc2c1ncn2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1383
Name DDA-TRIPHOSPHATE
Phase Preclinical
Structure Type MOL
InChI Key OAKPWEUQDVLTCN-NKWVEPMBSA-N

Known Names

2',3'-ddatp 2',3'-dideoxy-atp 2',3'-dideoxyadenosine triphosphate (ddatp) Dda-triphosphate Ddatp
3
Targets
16
Activities
3
Assay Types
0
PK Parameters
12
Publications
5
Known Names

Molecular Properties

475.2
MW (Da)
0.43
ALogP
12
HBA
5
HBD
238.7
PSA (Ų)
0.33
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Single Enantiomer

Flags

Natural Product

Extended Properties

Molecular Formula C10H16N5O11P3
MW 475.18
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 1.11

Activity Summary

IC50 8 meas. best 7.0
Ki 7 meas. best 7.7
Kd 1 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 Ki 7.7 6.76 20.0 6
Unchecked
CHEMBL612545
 IC50 7.0 5.7643 100.0 7
Unchecked
CHEMBL612545
 Ki 5.34 5.34 4600.0 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 Kd 5.28 5.28 5300.0 1
DNA polymerase beta
CHEMBL2392
 IC50 5.08 5.08 8400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase Ki = 20.0 nM 7.7 Inhibitory constant against HIV-1 reverse transcriptase 15801860
Human immunodeficiency virus type 1 reverse transcriptase Ki = 50.0 nM 7.3 Inhibition of HIV1 reverse transcriptase M41L/D67N/L210W/T215Y mutant by steady ... 17517852
Human immunodeficiency virus type 1 reverse transcriptase Ki = 90.0 nM 7.05 Inhibition of HIV1 reverse transcriptase by steady state nucleotide incorporatio... 17517852
Unchecked IC50 = 100.0 nM 7.0 Inhibition of human DNA polymerase gamma using 5-end radiolabeled 24nt to 48nt D... 30653317
Unchecked IC50 = 200.0 nM 6.7 Inhibition of human DNA polymerase beta using calf thymus DNA as a template 17548498
Unchecked IC50 = 200.0 nM 6.7 Inhibition of human DNA polymerase gamma using calf thymus DNA as a template 17548498
Human immunodeficiency virus type 1 reverse transcriptase Ki = 500.0 nM 6.3 Inhibitory activity against HIV-1 reverse transcriptase (RT M184V) 14561099
Human immunodeficiency virus type 1 reverse transcriptase Ki = 510.0 nM 6.29 Inhibitory activity against HIV-1 Reverse transcriptase wild-type (RT wt) 14561099
Human immunodeficiency virus type 1 reverse transcriptase Ki = 1200.0 nM 5.92 Inhibitory activity against HIV-1 reverse transcriptase (RT M184I) 14561099
Unchecked IC50 = 2000.0 nM 5.7 Inhibition of human DNA polymerase gamma using D21/D36 DNA as a template 17548498
Unchecked IC50 = 3000.0 nM 5.52 Inhibition of human DNA polymerase beta using D21/D36 DNA as a template 17548498
Unchecked Ki = 4600.0 nM 5.34 Inhibition of human DNA polymerase gamma using D21/D36 DNA as a template 17548498
Human immunodeficiency virus type 1 reverse transcriptase Kd = 5300.0 nM 5.28 Binding affinity to HIV1 reverse transcriptase 19596885
DNA polymerase beta IC50 = 8400.0 nM 5.08 Inhibition of human DNA polymerase beta using 5-end radiolabeled 24nt to 48nt DN... 30653317
Unchecked IC50 = 27000.0 nM 4.57 Inhibition of Escherichia coli DNA polymerase 1 Klenow fragment preincubated for... 27522487
Unchecked IC50 = 69000.0 nM 4.16 Inhibition of Escherichia coli DNA polymerase 1 Klenow fragment preincubated for... 27522487

Literature References

PubMed DOI Target Context # Activities
17548498 10.1128/aac.00277-07 Unchecked 6
17517852 10.1128/aac.00314-07 Human immunodeficiency virus type 1 reverse transcriptase 4
19596885 10.1128/aac.00392-09 Human immunodeficiency virus type 1 reverse transcriptase 4
14561099 10.1021/jm030048y Human immunodeficiency virus type 1 reverse transcriptase 3
14561099 10.1021/jm030048y Unchecked 3
17517852 10.1128/aac.00314-07 Unchecked 2
27522487 10.1016/j.bmcl.2016.08.003 Unchecked 2
7523675 10.1021/jm00047a011 Human immunodeficiency virus type 1 reverse transcriptase 1
15801860 10.1021/jm040101y Human immunodeficiency virus type 1 reverse transcriptase 1
30653317 10.1021/acs.jmedchem.8b01300 DNA polymerase beta 1
30653317 10.1021/acs.jmedchem.8b01300 Unchecked 1
38954919 10.1016/j.bmc.2024.117813 Human immunodeficiency virus type 1 reverse transcriptase 1

Data from ChEMBL 36 via Core Engine