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Compound Detail

CHEMBL298845

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Nc1cc(OCCOCP(=O)(O)O)nc(N)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL298845
Phase Preclinical
Structure Type MOL
InChI Key GHXCAFKFSYKTJZ-UHFFFAOYSA-N
13
Targets
44
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

264.2
MW (Da)
-0.83
ALogP
7
HBA
4
HBD
153.8
PSA (Ų)
0.38
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C7H13N4O5P
MW 264.18
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.47

Activity Summary

EC50 39 meas. best 6.82
IC50 5 meas. best 10.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human alphaherpesvirus 1
CHEMBL377
 IC50 10.61 10.61 0.0 1
Human alphaherpesvirus 2
CHEMBL370
 IC50 10.04 10.04 0.1 1
Moloney murine sarcoma virus
CHEMBL613501
 EC50 6.82 6.82 150.0 1
Porcine endogenous retrovirus
CHEMBL613016
 EC50 6.75 6.75 180.0 1
Hepatitis B virus
CHEMBL613497
 EC50 6.52 5.1988 300.0 16
Human immunodeficiency virus 2
CHEMBL380
 EC50 5.8 5.8 1600.0 1
Human alphaherpesvirus 3
CHEMBL613132
 EC50 5.68 5.345 2070.0 4
Human immunodeficiency virus 1
CHEMBL378
 EC50 5.52 5.52 3000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.02 4.7483 9500.0 6
CCRF-CEM
CHEMBL382
 IC50 4.91 4.91 12400.0 1
Human alphaherpesvirus 2
CHEMBL370
 EC50 4.7 4.7 20000.0 1
L1210
CHEMBL386
 IC50 4.6 4.6 25000.0 1
L929
CHEMBL612267
 IC50 4.6 4.6 25000.0 1
Human alphaherpesvirus 1
CHEMBL377
 EC50 4.35 4.31 45000.0 2
Camelpox virus
CHEMBL613332
 EC50 4.31 4.29 49200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human alphaherpesvirus 1 IC50 = 0.02462 nM 10.61 Antiviral activity against Herpes simplex virus 1 19112024
Human alphaherpesvirus 2 IC50 = 0.09091 nM 10.04 Antiviral activity against Herpes simplex virus 2 19112024
Moloney murine sarcoma virus EC50 = 150.0 nM 6.82 Antiviral activity against murine sarcoma virus 14584956
Porcine endogenous retrovirus EC50 = 180.0 nM 6.75 Antiviral activity against PERV infected in human 293T cells assessed as inhibit... 17470654
Hepatitis B virus EC50 = 300.0 nM 6.52 Antiviral activity against HBV 29529501
Human immunodeficiency virus 2 EC50 = 1600.0 nM 5.8 Antiviral activity against HIV-2 (ROD) in CEM (human leukemia) cells. 14584956
Human alphaherpesvirus 3 EC50 = 2070.0 nM 5.68 Antiviral activity against wild type thymidine kinase expressing Varicella-Zoste... 28757102
Human immunodeficiency virus 1 EC50 = 3000.0 nM 5.52 Antiviral activity against HIV-1 (IIIB) in CEM (human leukemia) cells. 14584956
Hepatitis B virus EC50 = 4000.0 nM 5.4 Antiviral activity against wild type HBV assessed as inhibition of replication 17371827
Hepatitis B virus EC50 = 4100.0 nM 5.39 Antiviral activity against lamivudine-resistant HBV with reverse transcriptase V... 17371827
Hepatitis B virus EC50 = 4400.0 nM 5.36 Antiviral activity against wild type HBV genotype H assessed as inhibition of re... 17371827
Human alphaherpesvirus 3 EC50 = 4500.0 nM 5.35 Antiviral activity against OKA strain of VZV in HEL (human erythroleukemia) cell... 14584956
Hepatitis B virus EC50 = 4500.0 nM 5.35 Antiviral activity against adenofir-resistant HBV with reverse transcriptase N23... 17371827
Hepatitis B virus EC50 = 4500.0 nM 5.35 Antiviral activity against entecavir-resistant HBV with reverse transcriptase L1... 17371827
Human alphaherpesvirus 3 EC50 = 4720.0 nM 5.33 Antiviral activity against wild type thymidine kinase-deficient Varicella-Zoster... 28757102
Hepatitis B virus EC50 = 4700.0 nM 5.33 Antiviral activity against lamivudine-resistant HBV with reverse transcriptase L... 17371827
Hepatitis B virus EC50 = 4900.0 nM 5.31 Inhibition of wild type HBV replication in Huh7 cells 17371827
Hepatitis B virus EC50 = 5300.0 nM 5.28 Antiviral activity against lamivudine-resistant HBV with reverse transcriptase L... 17371827
Hepatitis B virus EC50 = 5600.0 nM 5.25 Antiviral activity against wild type HBV genotype E assessed as inhibition of re... 17371827
Hepatitis B virus EC50 = 5700.0 nM 5.24 Antiviral activity against lamivudine-adefovir-resistant HBV with reverse transc... 17371827

Literature References

PubMed DOI Target Context # Activities
17371827 10.1128/aac.01440-06 Hepatitis B virus 26
17420214 10.1128/aac.01422-06 Unchecked 7
28757102 10.1016/j.bmc.2017.06.046 Unchecked 6
11960502 10.1021/jm011095y HEL 4
11960502 10.1021/jm011095y CCRF-CEM 4
17420214 10.1128/aac.01422-06 NON-PROTEIN TARGET 4
17893157 10.1128/aac.00838-07 ADMET 4
17893157 10.1128/aac.00838-07 Camelpox virus 4
17893157 10.1128/aac.00838-07 Unchecked 4
17420214 10.1128/aac.01422-06 Simian virus 40 3
11960502 10.1021/jm011095y E6SM 3
14584956 10.1021/jm030932o NON-PROTEIN TARGET 3
14584956 10.1021/jm030932o Human alphaherpesvirus 3 2
28757102 10.1016/j.bmc.2017.06.046 HEL 2
14584956 10.1021/jm030932o Cytomegalovirus 2
28757102 10.1016/j.bmc.2017.06.046 Human betaherpesvirus 5 2
11960502 10.1021/jm011095y L929 2
11960502 10.1021/jm011095y L1210 2
17420214 10.1128/aac.01422-06 ADMET 2
28757102 10.1016/j.bmc.2017.06.046 Human alphaherpesvirus 1 2

Data from ChEMBL 36 via Core Engine