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Compound Detail

CHEMBL4103271

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CC(C)(C)C(=O)OCOP(=O)(COCCOc1cc(N)nc(N)n1)OCOC(=O)C(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4103271
Phase Preclinical
Structure Type MOL
InChI Key OPXBSMSJUIPUGB-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

492.5
MW (Da)
2.31
ALogP
13
HBA
2
HBD
184.4
PSA (Ų)
0.19
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H33N4O9P
MW 492.47
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness -0.26

Activity Summary

EC50 8 meas. best 6.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human alphaherpesvirus 3
CHEMBL613132
 EC50 6.17 6.035 670.0 2
Human alphaherpesvirus 2
CHEMBL370
 EC50 5.02 5.02 9500.0 1
Human alphaherpesvirus 1
CHEMBL377
 EC50 5.0 4.92 10000.0 2
Vaccinia virus
CHEMBL613493
 EC50 4.7 4.7 20000.0 1
Human betaherpesvirus 5
CHEMBL371
 EC50 4.44 4.38 36500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human alphaherpesvirus 3 EC50 = 670.0 nM 6.17 Antiviral activity against wild type thymidine kinase expressing Varicella-Zoste... 28757102
Human alphaherpesvirus 3 EC50 = 1260.0 nM 5.9 Antiviral activity against wild type thymidine kinase-deficient Varicella-Zoster... 28757102
Human alphaherpesvirus 2 EC50 = 9500.0 nM 5.02 Antiviral activity against Herpes simplex virus 2 G infected in HEL cells assess... 28757102
Human alphaherpesvirus 1 EC50 = 10000.0 nM 5.0 Antiviral activity against wild type Herpes simplex virus 1 KOS infected in HEL ... 28757102
Human alphaherpesvirus 1 EC50 = 14500.0 nM 4.84 Antiviral activity against thymidine kinase-deficient ACV-resistant Herpes simpl... 28757102
Vaccinia virus EC50 = 20000.0 nM 4.7 Antiviral activity against Vaccinia virus Lederle infected in HEL cells assessed... 28757102
Human betaherpesvirus 5 EC50 = 36500.0 nM 4.44 Antiviral activity against Human cytomegalovirus Davis infected in HEL cells ass... 28757102
Human betaherpesvirus 5 EC50 = 47400.0 nM 4.32 Antiviral activity against Human cytomegalovirus AD169 infected in HEL cells ass... 28757102

Literature References

PubMed DOI Target Context # Activities
28757102 10.1016/j.bmc.2017.06.046 Human alphaherpesvirus 3 2
28757102 10.1016/j.bmc.2017.06.046 Human betaherpesvirus 5 2
28757102 10.1016/j.bmc.2017.06.046 HEL 2
28757102 10.1016/j.bmc.2017.06.046 Human alphaherpesvirus 1 2
28757102 10.1016/j.bmc.2017.06.046 Unchecked 1
28757102 10.1016/j.bmc.2017.06.046 Influenza B virus 1
28757102 10.1016/j.bmc.2017.06.046 Influenza A virus H3N2 1
28757102 10.1016/j.bmc.2017.06.046 Influenza A virus 1
28757102 10.1016/j.bmc.2017.06.046 Feline coronavirus 1
28757102 10.1016/j.bmc.2017.06.046 Punta Toro virus 1
28757102 10.1016/j.bmc.2017.06.046 Sindbis virus 1
28757102 10.1016/j.bmc.2017.06.046 Mammalian orthoreovirus 1 1
28757102 10.1016/j.bmc.2017.06.046 Human respirovirus 3 1
28757102 10.1016/j.bmc.2017.06.046 Coxsackievirus B4 1
28757102 10.1016/j.bmc.2017.06.046 Vesicular stomatitis virus 1
28757102 10.1016/j.bmc.2017.06.046 Vaccinia virus 1
28757102 10.1016/j.bmc.2017.06.046 Human alphaherpesvirus 2 1

Data from ChEMBL 36 via Core Engine