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Compound Detail

CHEMBL4101168

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

Basic Information

ChEMBL ID CHEMBL4101168
Phase Preclinical
Structure Type MOL
InChI Key YHGAUHWRZDCJFY-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

464.4
MW (Da)
1.53
ALogP
13
HBA
2
HBD
184.4
PSA (Ų)
0.17
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H29N4O9P
MW 464.41
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness -0.12

Activity Summary

EC50 8 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human alphaherpesvirus 3
CHEMBL613132
 EC50 6.54 6.52 290.0 2
Human alphaherpesvirus 2
CHEMBL370
 EC50 6.0 6.0 1010.0 1
Human alphaherpesvirus 1
CHEMBL377
 EC50 5.58 5.505 2620.0 2
Human betaherpesvirus 5
CHEMBL371
 EC50 4.06 4.05 86300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human alphaherpesvirus 3 EC50 = 290.0 nM 6.54 Antiviral activity against wild type thymidine kinase-deficient Varicella-Zoster... 28757102
Human alphaherpesvirus 3 EC50 = 320.0 nM 6.5 Antiviral activity against wild type thymidine kinase expressing Varicella-Zoste... 28757102
Human alphaherpesvirus 2 EC50 = 1010.0 nM 6.0 Antiviral activity against Herpes simplex virus 2 G infected in HEL cells assess... 28757102
Human alphaherpesvirus 1 EC50 = 2620.0 nM 5.58 Antiviral activity against wild type Herpes simplex virus 1 KOS infected in HEL ... 28757102
Human alphaherpesvirus 1 EC50 = 3700.0 nM 5.43 Antiviral activity against thymidine kinase-deficient ACV-resistant Herpes simpl... 28757102
Human betaherpesvirus 5 EC50 = 86300.0 nM 4.06 Antiviral activity against Human cytomegalovirus Davis infected in HEL cells ass... 28757102
Human betaherpesvirus 5 EC50 = 90100.0 nM 4.04 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 Unchecked 8
28757102 10.1016/j.bmc.2017.06.046 Human alphaherpesvirus 1 2
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 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