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Compound Detail

CHEMBL1814570

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CCOCCOCCOCCOCCOCCOCCOP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1814570
Phase Preclinical
Structure Type MOL
InChI Key LTXCJSZDZXZCNI-FQEVSTJZSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

571.6
MW (Da)
-0.52
ALogP
14
HBA
3
HBD
192.3
PSA (Ų)
0.10
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 C22H42N3O12P
MW 571.56
Aromatic Rings 1
Heavy Atoms 38
NP-Likeness 0.06

Activity Summary

EC50 9 meas. best 6.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human betaherpesvirus 5
CHEMBL371
 EC50 6.21 6.115 610.0 2
Human alphaherpesvirus 3
CHEMBL613132
 EC50 6.19 5.97 640.0 2
Human alphaherpesvirus 2
CHEMBL370
 EC50 5.85 5.85 1400.0 1
Human alphaherpesvirus 1
CHEMBL377
 EC50 5.76 5.61 1750.0 2
Felid alphaherpesvirus 1
CHEMBL612743
 EC50 5.55 5.55 2800.0 1
Vaccinia virus
CHEMBL613493
 EC50 4.8 4.8 15700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human betaherpesvirus 5 EC50 = 610.0 nM 6.21 Antiviral activity against Human cytomegalovirus Davis infected in HEL cells ass... 21565516
Human alphaherpesvirus 3 EC50 = 640.0 nM 6.19 Antiviral activity against VZV 07/1 infected in HEL cells assessed as protection... 21565516
Human betaherpesvirus 5 EC50 = 950.0 nM 6.02 Antiviral activity against Human cytomegalovirus AD169 infected in HEL cells ass... 21565516
Human alphaherpesvirus 2 EC50 = 1400.0 nM 5.85 Antiviral activity against Human herpesvirus 2 G infected in HEL cells assessed ... 21565516
Human alphaherpesvirus 1 EC50 = 1750.0 nM 5.76 Antiviral activity against Human herpesvirus 1 KOS infected in HEL cells assesse... 21565516
Human alphaherpesvirus 3 EC50 = 1780.0 nM 5.75 Antiviral activity against VZV OKA infected in HEL cells assessed as protection ... 21565516
Felid alphaherpesvirus 1 EC50 = 2800.0 nM 5.55 Antiviral activity against Feline herpesvirus infected in CRFK cells assessed as... 21565516
Human alphaherpesvirus 1 EC50 = 3500.0 nM 5.46 Antiviral activity against acyclovir-resistant Human herpesvirus 1 KOS infected ... 21565516
Vaccinia virus EC50 = 15700.0 nM 4.8 Antiviral activity against Vaccinia virus infected in HEL cells assessed as prot... 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