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Compound Detail

CHEMBL1258896

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

Basic Information

ChEMBL ID CHEMBL1258896
Phase Preclinical
Structure Type MOL
InChI Key OBHNOGRVUHLWKD-JIDHJSLPSA-M
Parent Compound CHEMBL1618308
Active Moiety CHEMBL1618308
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

600.7
MW (Da)
5.42
ALogP
11
HBA
4
HBD
180.9
PSA (Ų)
0.08
QED
3
Ro5 Violations
26
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H52N6NaO6P
MW 622.72
Aromatic Rings 2
Heavy Atoms 41
NP-Likeness 0.07

Activity Summary

EC50 9 meas. best 9.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human betaherpesvirus 5
CHEMBL371
 EC50 9.68 8.59 0.2 4
Vaccinia virus
CHEMBL613493
 EC50 9.13 9.13 0.7 1
Human alphaherpesvirus 1
CHEMBL377
 EC50 8.57 8.46 2.7 2
Human alphaherpesvirus 2
CHEMBL370
 EC50 8.15 8.15 7.1 1
Human betaherpesvirus 6
CHEMBL613496
 EC50 4.99 4.99 10300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human betaherpesvirus 5 EC50 = 0.21 nM 9.68 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 betaherpesvirus 5 EC50 = 2.7 nM 8.57 Antiviral activity against acyclovir-resistant VZV OKA infected in HEL assessed ... 20809641
Human alphaherpesvirus 1 EC50 = 2.7 nM 8.57 Antiviral activity against acyclovir-resistant HSV1 KOS infected in HEL assessed... 20809641
Human betaherpesvirus 5 EC50 = 3.7 nM 8.43 Antiviral activity against Human cytomegalovirus Davis infected in HEL assessed ... 20809641
Human alphaherpesvirus 1 EC50 = 4.5 nM 8.35 Antiviral activity against HSV1 KOS infected in HEL assessed as reduction in vir... 20809641
Human alphaherpesvirus 2 EC50 = 7.1 nM 8.15 Antiviral activity against acyclovir-resistant HSV2 strain G infected in HEL ass... 20809641
Human betaherpesvirus 5 EC50 = 21.0 nM 7.68 Antiviral activity against Human cytomegalovirus AD169 infected in HEL assessed ... 20809641
Human betaherpesvirus 6 EC50 = 10300.0 nM 4.99 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