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Compound Detail

CHEMBL1808677

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Nc1ncnc2c1ncn2CCOC(Cc1ccccc1)CP(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1808677
Phase Preclinical
Structure Type MOL
InChI Key AJPRHYCVFJQRCC-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

377.3
MW (Da)
1.21
ALogP
7
HBA
3
HBD
136.4
PSA (Ų)
0.50
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H20N5O4P
MW 377.34
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.23

Activity Summary

EC50 9 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human alphaherpesvirus 3
CHEMBL613132
 EC50 5.6 5.5025 2500.0 4
Human alphaherpesvirus 1
CHEMBL377
 EC50 4.28 4.28 53000.0 2
Human betaherpesvirus 5
CHEMBL371
 EC50 4.23 4.2 59000.0 2
Human alphaherpesvirus 2
CHEMBL370
 EC50 4.07 4.07 86000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human alphaherpesvirus 3 EC50 = 2500.0 nM 5.6 Antiviral activity against thymidine kinase-deficient Varicella-zoster virus YS/... 21745746
Human alphaherpesvirus 3 EC50 = 2900.0 nM 5.54 Antiviral activity against Varicella-zoster virus YS expressing thymidine kinase... 21745746
Human alphaherpesvirus 3 EC50 = 2900.0 nM 5.54 Antiviral activity against Varicella-zoster virus strain OKA expressing thymidin... 21745746
Human alphaherpesvirus 3 EC50 = 4700.0 nM 5.33 Antiviral activity against thymidine kinase-deficient Varicella-zoster virus 07/... 21745746
Human alphaherpesvirus 1 EC50 = 53000.0 nM 4.28 Antiviral activity against Herpes simplex virus 1 strain KOS assessed as reducti... 21745746
Human alphaherpesvirus 1 EC50 = 53000.0 nM 4.28 Antiviral activity against thymidine kinase-deficient acyclovir-resistant Herpes... 21745746
Human betaherpesvirus 5 EC50 = 59000.0 nM 4.23 Antiviral activity against Human cytomegalovirus strain AD169 assessed as reduct... 21745746
Human betaherpesvirus 5 EC50 = 68000.0 nM 4.17 Antiviral activity against Human cytomegalovirus Davis assessed as reduction of ... 21745746
Human alphaherpesvirus 2 EC50 = 86000.0 nM 4.07 Antiviral activity against Herpes simplex virus 2 strain G assessed as reduction... 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 L1210 1
21745746 10.1016/j.bmc.2011.06.045 FM3A 1
21745746 10.1016/j.bmc.2011.06.045 CCRF-CEM 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