Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4074426

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)(C)C(=O)OCOP(=O)([O-])COCCOc1cc(N)nc(N)n1.[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4074426
Phase Preclinical
Structure Type MOL
InChI Key NVXVBCJENPPHSH-UHFFFAOYSA-M
Parent Compound CHEMBL4116666
Active Moiety CHEMBL4116666
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

378.3
MW (Da)
0.74
ALogP
10
HBA
3
HBD
169.1
PSA (Ų)
0.24
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H22N4NaO7P
MW 400.30
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.11

Activity Summary

EC50 5 meas. best 5.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human alphaherpesvirus 3
CHEMBL613132
 EC50 5.59 5.41 2540.0 2
Human alphaherpesvirus 2
CHEMBL370
 EC50 4.54 4.54 29000.0 1
Human alphaherpesvirus 1
CHEMBL377
 EC50 4.4 4.335 39500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human alphaherpesvirus 3 EC50 = 2540.0 nM 5.59 Antiviral activity against wild type thymidine kinase expressing Varicella-Zoste... 28757102
Human alphaherpesvirus 3 EC50 = 5910.0 nM 5.23 Antiviral activity against wild type thymidine kinase-deficient Varicella-Zoster... 28757102
Human alphaherpesvirus 2 EC50 = 29000.0 nM 4.54 Antiviral activity against Herpes simplex virus 2 G infected in HEL cells assess... 28757102
Human alphaherpesvirus 1 EC50 = 39500.0 nM 4.4 Antiviral activity against wild type Herpes simplex virus 1 KOS infected in HEL ... 28757102
Human alphaherpesvirus 1 EC50 = 54000.0 nM 4.27 Antiviral activity against thymidine kinase-deficient ACV-resistant Herpes simpl... 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