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Compound Detail

CHEMBL1258777

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CCCCCCCCCCCCCCCCCCOCCO[P@@]1(=O)CO[C@@H](Cn2cnc3c(N)nc(N)nc32)CO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1258777
Phase Preclinical
Structure Type MOL
InChI Key RUOVJFVKCPQOBR-DECSIMMDSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

596.8
MW (Da)
6.85
ALogP
11
HBA
2
HBD
149.6
PSA (Ų)
0.10
QED
3
Ro5 Violations
23
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H53N6O5P
MW 596.75
Aromatic Rings 2
Heavy Atoms 41
NP-Likeness -0.22

Activity Summary

EC50 8 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human betaherpesvirus 5
CHEMBL371
 EC50 9.15 8.2875 0.7 4
Vaccinia virus
CHEMBL613493
 EC50 8.3 8.3 5.0 1
Human alphaherpesvirus 1
CHEMBL377
 EC50 8.15 8.02 7.0 2
Human alphaherpesvirus 2
CHEMBL370
 EC50 7.96 7.96 11.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human betaherpesvirus 5 EC50 = 0.7 nM 9.15 Antiviral activity against acyclovir-resistant VZV 07/1 infected in HEL assessed... 20809641
Human betaherpesvirus 5 EC50 = 4.7 nM 8.33 Antiviral activity against acyclovir-resistant VZV OKA infected in HEL assessed ... 20809641
Vaccinia virus EC50 = 5.0 nM 8.3 Antiviral activity against Vaccinia virus infected in HEL assessed as reduction ... 20809641
Human alphaherpesvirus 1 EC50 = 7.0 nM 8.15 Antiviral activity against acyclovir-resistant HSV1 KOS infected in HEL assessed... 20809641
Human betaherpesvirus 5 EC50 = 8.0 nM 8.1 Antiviral activity against Human cytomegalovirus Davis infected in HEL assessed ... 20809641
Human alphaherpesvirus 2 EC50 = 11.0 nM 7.96 Antiviral activity against acyclovir-resistant HSV2 strain G infected in HEL ass... 20809641
Human alphaherpesvirus 1 EC50 = 13.0 nM 7.89 Antiviral activity against HSV1 KOS infected in HEL assessed as reduction in vir... 20809641
Human betaherpesvirus 5 EC50 = 27.0 nM 7.57 Antiviral activity against Human cytomegalovirus AD169 infected in HEL assessed ... 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