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Compound Detail

CHEMBL1808682

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CC(CP(=O)(O)O)OCCn1ccc(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1808682
Phase Preclinical
Structure Type MOL
InChI Key DKZAUVAYFDBWJY-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

278.2
MW (Da)
-0.88
ALogP
5
HBA
3
HBD
121.6
PSA (Ų)
0.58
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 C9H15N2O6P
MW 278.20
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.40

Activity Summary

EC50 9 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human alphaherpesvirus 3
CHEMBL613132
 EC50 5.2 5.0025 6300.0 4
Human alphaherpesvirus 2
CHEMBL370
 EC50 4.47 4.47 34000.0 1
Human betaherpesvirus 5
CHEMBL371
 EC50 4.47 4.455 34000.0 2
Human alphaherpesvirus 1
CHEMBL377
 EC50 4.37 4.19 43000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human alphaherpesvirus 3 EC50 = 6300.0 nM 5.2 Antiviral activity against Varicella-zoster virus strain OKA expressing thymidin... 21745746
Human alphaherpesvirus 3 EC50 = 9900.0 nM 5.0 Antiviral activity against Varicella-zoster virus YS expressing thymidine kinase... 21745746
Human alphaherpesvirus 3 EC50 = 12000.0 nM 4.92 Antiviral activity against thymidine kinase-deficient Varicella-zoster virus YS/... 21745746
Human alphaherpesvirus 3 EC50 = 13000.0 nM 4.89 Antiviral activity against thymidine kinase-deficient Varicella-zoster virus 07/... 21745746
Human alphaherpesvirus 2 EC50 = 34000.0 nM 4.47 Antiviral activity against Herpes simplex virus 2 strain G assessed as reduction... 21745746
Human betaherpesvirus 5 EC50 = 34000.0 nM 4.47 Antiviral activity against Human cytomegalovirus Davis assessed as reduction of ... 21745746
Human betaherpesvirus 5 EC50 = 36000.0 nM 4.44 Antiviral activity against Human cytomegalovirus strain AD169 assessed as reduct... 21745746
Human alphaherpesvirus 1 EC50 = 43000.0 nM 4.37 Antiviral activity against Herpes simplex virus 1 strain KOS assessed as reducti... 21745746
Human alphaherpesvirus 1 EC50 = 97000.0 nM 4.01 Antiviral activity against thymidine kinase-deficient acyclovir-resistant Herpes... 21745746

Literature References

PubMed DOI Target Context # Activities
21745746 10.1016/j.bmc.2011.06.045 Human alphaherpesvirus 3 4
21745746 10.1016/j.bmc.2011.06.045 Human alphaherpesvirus 1 2
21745746 10.1016/j.bmc.2011.06.045 Human betaherpesvirus 5 2
21745746 10.1016/j.bmc.2011.06.045 HEL 2
21745746 10.1016/j.bmc.2011.06.045 Human alphaherpesvirus 2 1
21745746 10.1016/j.bmc.2011.06.045 Vaccinia virus 1
21745746 10.1016/j.bmc.2011.06.045 Vesicular stomatitis virus 1
21745746 10.1016/j.bmc.2011.06.045 Coxsackievirus B4 1
21745746 10.1016/j.bmc.2011.06.045 Respiratory syncytial virus 1
21745746 10.1016/j.bmc.2011.06.045 Human respirovirus 3 1
21745746 10.1016/j.bmc.2011.06.045 Mammalian orthoreovirus 1 1
21745746 10.1016/j.bmc.2011.06.045 Sindbis virus 1
21745746 10.1016/j.bmc.2011.06.045 Punta Toro virus 1

Data from ChEMBL 36 via Core Engine