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Compound Detail

CHEMBL1814569

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Nc1ccn(C[C@@H](CO)OCP(=O)(O)OCCOCCOCCOCCOCCOCCO)c(=O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1814569
Phase Preclinical
Structure Type MOL
InChI Key IYKBEAWLJJYLJU-SFHVURJKSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

543.5
MW (Da)
-1.56
ALogP
14
HBA
4
HBD
203.3
PSA (Ų)
0.09
QED
2
Ro5 Violations
24
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H38N3O12P
MW 543.51
Aromatic Rings 1
Heavy Atoms 36
NP-Likeness 0.20

Activity Summary

EC50 9 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human alphaherpesvirus 3
CHEMBL613132
 EC50 6.22 5.97 600.0 2
Human betaherpesvirus 5
CHEMBL371
 EC50 6.16 6.13 700.0 2
Human alphaherpesvirus 2
CHEMBL370
 EC50 5.13 5.13 7400.0 1
Human alphaherpesvirus 1
CHEMBL377
 EC50 4.89 4.835 12900.0 2
Felid alphaherpesvirus 1
CHEMBL612743
 EC50 4.84 4.84 14500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human alphaherpesvirus 3 EC50 = 600.0 nM 6.22 Antiviral activity against VZV 07/1 infected in HEL cells assessed as protection... 21565516
Human betaherpesvirus 5 EC50 = 700.0 nM 6.16 Antiviral activity against Human cytomegalovirus Davis infected in HEL cells ass... 21565516
Human betaherpesvirus 5 EC50 = 800.0 nM 6.1 Antiviral activity against Human cytomegalovirus AD169 infected in HEL cells ass... 21565516
Human alphaherpesvirus 3 EC50 = 1910.0 nM 5.72 Antiviral activity against VZV OKA infected in HEL cells assessed as protection ... 21565516
Human alphaherpesvirus 2 EC50 = 7400.0 nM 5.13 Antiviral activity against Human herpesvirus 2 G infected in HEL cells assessed ... 21565516
Human alphaherpesvirus 1 EC50 = 12900.0 nM 4.89 Antiviral activity against acyclovir-resistant Human herpesvirus 1 KOS infected ... 21565516
Felid alphaherpesvirus 1 EC50 = 14500.0 nM 4.84 Antiviral activity against Feline herpesvirus infected in CRFK cells assessed as... 21565516
Human alphaherpesvirus 1 EC50 = 16500.0 nM 4.78 Antiviral activity against Human herpesvirus 1 KOS infected in HEL cells assesse... 21565516

Literature References

PubMed DOI Target Context # Activities
21565516 10.1016/j.bmc.2011.04.016 Human alphaherpesvirus 1 2
21565516 10.1016/j.bmc.2011.04.016 Human alphaherpesvirus 3 2
21565516 10.1016/j.bmc.2011.04.016 Human betaherpesvirus 5 2
21565516 10.1016/j.bmc.2011.04.016 Influenza A virus 2
21565516 10.1016/j.bmc.2011.04.016 HEL 2
21565516 10.1016/j.bmc.2011.04.016 Vesicular stomatitis virus 2
21565516 10.1016/j.bmc.2011.04.016 Coxsackievirus B4 2
21565516 10.1016/j.bmc.2011.04.016 CCRF-CEM 1
21565516 10.1016/j.bmc.2011.04.016 Influenza B virus 1
21565516 10.1016/j.bmc.2011.04.016 Feline coronavirus 1
21565516 10.1016/j.bmc.2011.04.016 Punta Toro virus 1
21565516 10.1016/j.bmc.2011.04.016 Sindbis virus 1
21565516 10.1016/j.bmc.2011.04.016 Mammalian orthoreovirus 1 1
21565516 10.1016/j.bmc.2011.04.016 Human respirovirus 3 1
21565516 10.1016/j.bmc.2011.04.016 Respiratory syncytial virus 1
21565516 10.1016/j.bmc.2011.04.016 Human immunodeficiency virus 2 1
21565516 10.1016/j.bmc.2011.04.016 Human immunodeficiency virus 1 1
21565516 10.1016/j.bmc.2011.04.016 ADMET 1
21565516 10.1016/j.bmc.2011.04.016 Vaccinia virus 1
21565516 10.1016/j.bmc.2011.04.016 Felid alphaherpesvirus 1 1

Data from ChEMBL 36 via Core Engine