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Compound Detail

CHEMBL1255998

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CCCCCCCCCCCCCCCCCCOCCOP(=O)([O-])CO[C@H](CO)Cn1cnc2c(N)nc(N)nc21.[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1255998
Phase Preclinical
Structure Type MOL
InChI Key IXAKMWAISGLRIG-UQIIZPHYSA-M
Parent Compound CHEMBL1618286
Active Moiety CHEMBL1618286
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

614.8
MW (Da)
5.81
ALogP
11
HBA
4
HBD
180.9
PSA (Ų)
0.07
QED
3
Ro5 Violations
27
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H54N6NaO6P
MW 636.75
Aromatic Rings 2
Heavy Atoms 42
NP-Likeness 0.03

Activity Summary

EC50 9 meas. best 10.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human betaherpesvirus 5
CHEMBL371
 EC50 10.1 8.6025 0.1 4
Vaccinia virus
CHEMBL613493
 EC50 9.13 9.13 0.7 1
Human alphaherpesvirus 1
CHEMBL377
 EC50 9.1 9.085 0.8 2
Human alphaherpesvirus 2
CHEMBL370
 EC50 8.66 8.66 2.2 1
Human betaherpesvirus 6
CHEMBL613496
 EC50 4.46 4.46 34600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human betaherpesvirus 5 EC50 = 0.08 nM 10.1 Antiviral activity against acyclovir-resistant VZV 07/1 infected in HEL assessed... 20809641
Vaccinia virus EC50 = 0.74 nM 9.13 Antiviral activity against Vaccinia virus infected in HEL assessed as reduction ... 20809641
Human alphaherpesvirus 1 EC50 = 0.8 nM 9.1 Antiviral activity against HSV1 KOS infected in HEL assessed as reduction in vir... 20809641
Human alphaherpesvirus 1 EC50 = 0.85 nM 9.07 Antiviral activity against acyclovir-resistant HSV1 KOS infected in HEL assessed... 20809641
Human betaherpesvirus 5 EC50 = 1.3 nM 8.89 Antiviral activity against acyclovir-resistant VZV OKA infected in HEL assessed ... 20809641
Human alphaherpesvirus 2 EC50 = 2.2 nM 8.66 Antiviral activity against acyclovir-resistant HSV2 strain G infected in HEL ass... 20809641
Human betaherpesvirus 5 EC50 = 9.4 nM 8.03 Antiviral activity against Human cytomegalovirus Davis infected in HEL assessed ... 20809641
Human betaherpesvirus 5 EC50 = 41.0 nM 7.39 Antiviral activity against Human cytomegalovirus AD169 infected in HEL assessed ... 20809641
Human betaherpesvirus 6 EC50 = 34600.0 nM 4.46 Antiviral activity against Human herpesvirus 6 infected in HEL assessed as reduc... 20809641

Literature References

PubMed DOI Target Context # Activities
20809641 10.1021/jm901828c Human betaherpesvirus 5 4
20809641 10.1021/jm901828c Human alphaherpesvirus 1 2
20809641 10.1021/jm901828c HEL 2
20809641 10.1021/jm901828c Human alphaherpesvirus 2 1
20809641 10.1021/jm901828c ADMET 1
20809641 10.1021/jm901828c Human betaherpesvirus 6 1
20809641 10.1021/jm901828c Vaccinia virus 1

Data from ChEMBL 36 via Core Engine