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Compound Detail

CHEMBL472584

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

Basic Information

ChEMBL ID CHEMBL472584
Phase Preclinical
Structure Type MOL
InChI Key DPIOHFGAQQGXIS-VWLOTQADSA-N
8
Targets
16
Activities
1
Assay Types
30
PK Parameters
20
Publications
0
Known Names

Molecular Properties

585.7
MW (Da)
5.83
ALogP
10
HBA
3
HBD
154.8
PSA (Ų)
0.09
QED
2
Ro5 Violations
26
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H52N5O6P
MW 585.73
Aromatic Rings 2
Heavy Atoms 40
NP-Likeness 0.11

Activity Summary

EC50 16 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.15 8.15 7.0 1
Vaccinia virus
CHEMBL613493
 EC50 8.0 7.5067 10.0 3
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 7.7 7.7 20.0 1
BK polyomavirus
CHEMBL4888480
 EC50 7.7 7.7 20.0 1
Cowpox virus
CHEMBL612672
 EC50 7.7 7.7 20.0 1
Ectromelia virus Moscow
CHEMBL612728
 EC50 7.18 7.18 66.0 1
Hepatitis B virus
CHEMBL613497
 EC50 6.73 6.16 188.0 6
Hepatitis C virus
CHEMBL379
 EC50 5.7 5.445 2020.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 16.4 nmol.hr/g Mus musculus
AUC 12.1 nmol.hr/g Mus musculus
AUC 222.2 nmol.hr/g Mus musculus
AUC 68.8 nmol.hr/g Mus musculus
AUC 12.8 nmol.hr/g Mus musculus
AUC 3.9 nmol.hr/g Mus musculus
AUC 2.69 nmol.hr/g Mus musculus
AUC 0.68 nmol.hr/g Mus musculus
AUC 545.1 nmol.hr/g Mus musculus
AUC 195.7 nmol.hr/g Mus musculus
AUC 21.5 nmol.hr/g Mus musculus
AUC 16.3 nmol.hr/g Mus musculus
AUC 3.8 nmol.hr/g Mus musculus
AUC 0.98 nmol.hr/g Mus musculus
Cmax 2200.0 nM Mus musculus
Cmax 1100.0 nM Mus musculus
Cmax 1110.0 nM Mus musculus
Cmax 21.1 nmol/g Mus musculus
Cmax 5.07 nmol/g Mus musculus
Cmax 2.89 nmol/g Mus musculus
Cmax 0.22 nmol/g Mus musculus
Cmax 0.2 nmol/g Mus musculus
Cmax 0.07 nmol/g Mus musculus
Cmax 12100.0 nM Mus musculus
Cmax 2230.0 nM Mus musculus
Cmax 131.5 nmol/g Mus musculus
Cmax 22.9 nmol/g Mus musculus
Cmax 2.84 nmol/g Mus musculus
Cmax 1.58 nmol/g Mus musculus
Cmax 0.57 nmol/g Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 7.0 nM 8.15 Antiviral activity against HIV1 LAI in human MT2 cells assessed as inhibition of... 17646420
Vaccinia virus EC50 = 10.0 nM 8.0 Antiviral activity against Vaccinia virus Copenhagen in HFF cells assessed as re... 17846137
Vaccinia virus EC50 = 10.0 nM 8.0 Antiviral activity against Vaccinia virus Copenhagen infected in human HFF cells... 21493074
Cowpox virus EC50 = 20.0 nM 7.7 Antiviral activity against Cowpox virus Brighton in HFF cells assessed as reduct... 17846137
BK polyomavirus EC50 = 20.0 nM 7.7 Antimicrobial activity against BK polyomavirus ATCC VR837 infected in human WI38... 18285481
NON-PROTEIN TARGET EC50 = 20.0 nM 7.7 Antiviral activity against Cowpox virus (Brighton Red) infected in human HFF cel... 21493074
Ectromelia virus Moscow EC50 = 66.0 nM 7.18 Antiviral activity against Ectromelia virus Moscow infected in african green mon... 21493074
Hepatitis B virus EC50 = 188.0 nM 6.73 Antiviral activity against HBV infected in human HepG2(2.2.15) cells assessed as... 19398648
Vaccinia virus EC50 = 300.0 nM 6.52 Antiviral activity against Vaccinia virus WR in HFF cells assessed as reduction ... 17846137
Hepatitis B virus EC50 = 700.0 nM 6.16 Antiviral activity against HBV harboring RNA polymerase L180M/M204V mutant gene ... 19398648
Hepatitis B virus EC50 = 800.0 nM 6.1 Antiviral activity against wild type HBV infected in human HuH7 cells assessed a... 19398648
Hepatitis B virus EC50 = 900.0 nM 6.05 Antiviral activity against HBV harboring RNA polymerase M204V mutant gene infect... 19398648
Hepatitis B virus EC50 = 1000.0 nM 6.0 Antiviral activity against HBV harboring RNA polymerase L180M mutant gene infect... 19398648
Hepatitis B virus EC50 = 1200.0 nM 5.92 Antiviral activity against HBV harboring RNA polymerase M204I mutant gene infect... 19398648
Hepatitis C virus EC50 = 2020.0 nM 5.7 Antiviral activity against HCV1B BM4-5 infected in human Huh7.5 cells assessed a... 19289518
Hepatitis C virus EC50 = 6500.0 nM 5.19 Antiviral activity against HCV2A SGR-JFH-1 infected in human Huh7.5 cells assess... 19289518

Literature References

PubMed DOI Target Context # Activities
17846137 10.1128/aac.00184-07 Cowpox virus 24
17846137 10.1128/aac.00184-07 Vaccinia virus 23
19398648 10.1128/aac.00114-09 Hepatitis B virus 16
17846137 10.1128/aac.00184-07 Mus musculus 12
19398648 10.1128/aac.00114-09 HepG2 8
19704122 10.1128/aac.00840-09 Schistosoma mansoni 7
19398648 10.1128/aac.00114-09 Plasma 6
19398648 10.1128/aac.00114-09 Brain 6
19398648 10.1128/aac.00114-09 Liver 6
19398648 10.1128/aac.00114-09 Kidney 6
19398648 10.1128/aac.00114-09 Lung 6
19398648 10.1128/aac.00114-09 Spleen 6
19398648 10.1128/aac.00114-09 Heart 6
19398648 10.1128/aac.00114-09 Mus musculus 5
21493074 10.1016/j.bmc.2011.03.034 Unchecked 3
17846137 10.1128/aac.00184-07 Unchecked 3
19289518 10.1128/aac.01546-08 Hepatitis C virus 2
19289518 10.1128/aac.01546-08 Unchecked 2
21493074 10.1016/j.bmc.2011.03.034 Liver 2
17846137 10.1128/aac.00184-07 Kidney 2

Data from ChEMBL 36 via Core Engine