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Compound Detail

CHEMBL4093465

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CCCCCCCCCCCCCCCCCCOCCOP(=O)(O)COCCn1cnc(N)nc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4093465
Phase Preclinical
Structure Type MOL
InChI Key SXQDQEGDCCVMGJ-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

546.7
MW (Da)
5.67
ALogP
9
HBA
2
HBD
138.8
PSA (Ų)
0.11
QED
2
Ro5 Violations
26
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H51N4O6P
MW 546.69
Aromatic Rings 1
Heavy Atoms 37
NP-Likeness -0.22

Activity Summary

EC50 7 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human alphaherpesvirus 2
CHEMBL370
 EC50 6.82 6.82 150.0 1
Human alphaherpesvirus 1
CHEMBL377
 EC50 6.7 6.58 200.0 2
Human betaherpesvirus 5
CHEMBL371
 EC50 6.62 6.285 240.0 2
Human alphaherpesvirus 3
CHEMBL613132
 EC50 6.5 6.3 320.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human alphaherpesvirus 2 EC50 = 150.0 nM 6.82 Antiviral activity against Herpes simplex virus 2 G infected in HEL cells assess... 28757102
Human alphaherpesvirus 1 EC50 = 200.0 nM 6.7 Antiviral activity against thymidine kinase-deficient ACV-resistant Herpes simpl... 28757102
Human betaherpesvirus 5 EC50 = 240.0 nM 6.62 Antiviral activity against Human cytomegalovirus Davis infected in HEL cells ass... 28757102
Human alphaherpesvirus 3 EC50 = 320.0 nM 6.5 Antiviral activity against wild type thymidine kinase expressing Varicella-Zoste... 28757102
Human alphaherpesvirus 1 EC50 = 350.0 nM 6.46 Antiviral activity against wild type Herpes simplex virus 1 KOS infected in HEL ... 28757102
Human alphaherpesvirus 3 EC50 = 790.0 nM 6.1 Antiviral activity against wild type thymidine kinase-deficient Varicella-Zoster... 28757102
Human betaherpesvirus 5 EC50 = 1120.0 nM 5.95 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