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Compound Detail

CHEMBL261773

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Nc1nc2c(ncn2[C@H]2CO[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL261773
Phase Preclinical
Structure Type MOL
InChI Key VZRURNYATGBLIL-RFZPGFLSSA-N
2
Targets
20
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

493.2
MW (Da)
-1.08
ALogP
13
HBA
6
HBD
267.9
PSA (Ų)
0.24
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H14N5O13P3
MW 493.16
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.82

Activity Summary

IC50 20 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.96 6.4272 110.0 18
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.75 6.725 180.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 110.0 nM 6.96 Inhibition of HIV1 reverse transcriptase 41L/67N/70R/210W/215Y mutant by heterop... 17403997
Unchecked IC50 = 120.0 nM 6.92 Inhibition of HIV1 reverse transcriptase 41L/67N/70R/210W/215Y mutant in presenc... 17403997
Unchecked IC50 = 120.0 nM 6.92 Inhibition of HIV1 reverse transcriptase wild type HXB2(a) by heteropolymeric DN... 17403997
Unchecked IC50 = 140.0 nM 6.85 Inhibition of HIV1 reverse transcriptase 41L/67N/70R/184V/210W/215Y mutant by he... 17403997
Unchecked IC50 = 140.0 nM 6.85 Inhibition of HIV1 reverse transcriptase 41L/69S-SG/184V/210W/215Y mutant by het... 17403997
Unchecked IC50 = 150.0 nM 6.82 Inhibition of HIV1 reverse transcriptase 41L/69S-SG/210W/215Y mutant by heteropo... 17403997
Unchecked IC50 = 150.0 nM 6.82 Inhibition of HIV1 reverse transcriptase wild type HXB2(a) in presence of 5 mM A... 17403997
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 180.0 nM 6.75 Inhibition of HIV1 LAI reverse transcriptase wild type LAI by heteropolymeric DN... 17403997
Unchecked IC50 = 190.0 nM 6.72 Inhibition of HIV1 reverse transcriptase 41L/67N/70R/184V/210W/215Y mutant in pr... 17403997
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 200.0 nM 6.7 Inhibition of HIV1 LAI reverse transcriptase wild type in presence of 5 mM ATP b... 17403997
Unchecked IC50 = 200.0 nM 6.7 Inhibition of HIV1 reverse transcriptase 184V mutant by heteropolymeric DNA poly... 17403997
Unchecked IC50 = 200.0 nM 6.7 Inhibition of HIV1 reverse transcriptase 184V mutant in presence of 5 mM ATP by ... 17403997
Unchecked IC50 = 260.0 nM 6.58 Inhibition of HIV1 reverse transcriptase 41L/69S-SG/184V/210W/215Y mutant in pre... 17403997
Unchecked IC50 = 340.0 nM 6.47 Inhibition of HIV1 reverse transcriptase 41L/69S-SG/210W/215Y mutant in presence... 17403997
Unchecked IC50 = 620.0 nM 6.21 Inhibition of HIV1 LAI reverse transcriptase 65R mutant by heteropolymeric DNA p... 17403997
Unchecked IC50 = 1200.0 nM 5.92 Inhibition of HIV1 reverse transcriptase 75I/77L/116Y/151M mutant in presence of... 17403997
Unchecked IC50 = 1300.0 nM 5.89 Inhibition of HIV1 LAI reverse transcriptase 65R mutant in presence of 5 mM ATP ... 17403997
Unchecked IC50 = 2400.0 nM 5.62 Inhibition of HIV1 reverse transcriptase 75I/77L/116Y/151M/184V mutant in presen... 17403997
Unchecked IC50 = 2500.0 nM 5.6 Inhibition of HIV1 reverse transcriptase 75I/77L/116Y/151M mutant by heteropolym... 17403997
Unchecked IC50 = 7200.0 nM 5.14 Inhibition of HIV1 reverse transcriptase 75I/77L/116Y/151M/184V mutant by hetero... 17403997

Literature References

PubMed DOI Target Context # Activities
17403997 10.1128/aac.00119-07 Unchecked 24
17403997 10.1128/aac.00119-07 Human immunodeficiency virus type 1 reverse transcriptase 4

Data from ChEMBL 36 via Core Engine