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Compound Detail

CHEMBL1236349

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C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OP(=O)(O)OP(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1236349
Phase Preclinical
Structure Type MOL
InChI Key IACQCQDWSIQSRP-ZCFIWIBFSA-N
2
Targets
41
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

447.2
MW (Da)
0.18
ALogP
11
HBA
5
HBD
229.4
PSA (Ų)
0.32
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H16N5O10P3
MW 447.17
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.25

Activity Summary

IC50 36 meas. best 6.26
Kd 5 meas. best 5.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.26 5.626 550.0 5
Unchecked
CHEMBL612545
 IC50 5.96 5.2213 1100.0 30
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 Kd 5.37 4.816 4300.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 550.0 nM 6.26 Inhibition of HIV1 LAI reverse transcriptase wild type LAI by heteropolymeric DN... 17403997
Unchecked IC50 = 1100.0 nM 5.96 Inhibition of HIV1 pNL4-3 reverse transcriptase 115F mutant by heteropolymeric D... 17403997
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1200.0 nM 5.92 Inhibition of HIV1 pNL4-3 reverse transcriptase wild type pNL4-3 by heteropolyme... 17403997
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1300.0 nM 5.89 Inhibition of HIV1 LAI reverse transcriptase wild type in presence of 5 mM ATP b... 17403997
Unchecked IC50 = 1400.0 nM 5.85 Inhibition of HIV1 reverse transcriptase 41L/67N/70R/210W/215Y mutant by heterop... 17403997
Unchecked IC50 = 1400.0 nM 5.85 Inhibition of HIV1 reverse transcriptase 41L/67N/70R/184V/210W/215Y mutant by he... 17403997
Unchecked IC50 = 1600.0 nM 5.8 Inhibition of HIV1 reverse transcriptase wild type HXB2(a) by heteropolymeric DN... 17403997
Unchecked IC50 = 2200.0 nM 5.66 Inhibition of HIV1 reverse transcriptase 184V mutant by heteropolymeric DNA poly... 17403997
Unchecked IC50 = 2300.0 nM 5.64 Inhibition of HIV1 reverse transcriptase 184V mutant in presence of 5 mM ATP by ... 17403997
Unchecked IC50 = 2800.0 nM 5.55 Inhibition of HIV1 reverse transcriptase wild type HXB2(a) in presence of 5'-A12... 17403997
Unchecked IC50 = 2900.0 nM 5.54 Inhibition of HIV1 reverse transcriptase 75I/77L/116Y/151M/184V mutant by hetero... 17403997
Unchecked IC50 = 3200.0 nM 5.5 Inhibition of HIV1 reverse transcriptase wild type HXB2(b) in presence of 5 mM A... 17403997
Unchecked IC50 = 3300.0 nM 5.48 Inhibition of HIV1 reverse transcriptase wild type HXB2(a) in presence of 5 mM A... 17403997
Unchecked IC50 = 3300.0 nM 5.48 Inhibition of HIV1 reverse transcriptase wild type HXB2(a) in presence of 1 uM d... 17403997
Unchecked IC50 = 3300.0 nM 5.48 Inhibition of HIV1 reverse transcriptase wild type HXB2(a) in presence of 5'-A12... 17403997
Unchecked IC50 = 3700.0 nM 5.43 Inhibition of HIV1 pNL4-3 reverse transcriptase 115F mutant in presence of 5 mM ... 17403997
Unchecked IC50 = 3700.0 nM 5.43 Inhibition of HIV1 reverse transcriptase 41L/69S-SG/210W/215Y mutant by heteropo... 17403997
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 4000.0 nM 5.4 Inhibition of HIV1 pNL4-3 reverse transcriptase wild type pNL4-3 in presence of ... 17403997
Human immunodeficiency virus type 1 reverse transcriptase Kd = 4300.0 nM 5.37 Binding affinity to HIV1 reverse transcriptase 19596885
Unchecked IC50 = 4600.0 nM 5.34 Inhibition of HIV1 reverse transcriptase 75I/77L/116Y/151M/184V mutant in presen... 17403997

Literature References

PubMed DOI Target Context # Activities
17403997 10.1128/aac.00119-07 Unchecked 34
17620380 10.1128/aac.00145-07 Human immunodeficiency virus type 1 reverse transcriptase 9
38086193 10.1016/j.ejmech.2023.116020 Unchecked 9
22595174 10.1016/j.bmcl.2012.04.078 Human immunodeficiency virus type 1 reverse transcriptase 8
17403997 10.1128/aac.00119-07 Human immunodeficiency virus type 1 reverse transcriptase 4
19596885 10.1128/aac.00392-09 Human immunodeficiency virus type 1 reverse transcriptase 4
17620380 10.1128/aac.00145-07 Unchecked 2
38086193 10.1016/j.ejmech.2023.116020 DNA polymerase subunit gamma-1 2
17876005 10.1128/aac.00687-07 Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine