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Compound Detail

CHEMBL1258661

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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 CHEMBL1258661
Phase Preclinical
Structure Type MOL
InChI Key RUOVJFVKCPQOBR-FJGTVTJGSA-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 8.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human betaherpesvirus 5
CHEMBL371
 EC50 8.47 7.91 3.4 4
Human alphaherpesvirus 1
CHEMBL377
 EC50 7.77 7.645 17.0 2
Human alphaherpesvirus 2
CHEMBL370
 EC50 7.43 7.43 37.0 1
Vaccinia virus
CHEMBL613493
 EC50 7.28 7.28 52.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human betaherpesvirus 5 EC50 = 3.4 nM 8.47 Antiviral activity against Human cytomegalovirus Davis infected in HEL assessed ... 20809641
Human betaherpesvirus 5 EC50 = 10.0 nM 8.0 Antiviral activity against acyclovir-resistant VZV 07/1 infected in HEL assessed... 20809641
Human betaherpesvirus 5 EC50 = 15.0 nM 7.82 Antiviral activity against Human cytomegalovirus AD169 infected in HEL assessed ... 20809641
Human alphaherpesvirus 1 EC50 = 17.0 nM 7.77 Antiviral activity against acyclovir-resistant HSV1 KOS infected in HEL assessed... 20809641
Human alphaherpesvirus 1 EC50 = 30.0 nM 7.52 Antiviral activity against HSV1 KOS infected in HEL assessed as reduction in vir... 20809641
Human alphaherpesvirus 2 EC50 = 37.0 nM 7.43 Antiviral activity against acyclovir-resistant HSV2 strain G infected in HEL ass... 20809641
Human betaherpesvirus 5 EC50 = 45.0 nM 7.35 Antiviral activity against acyclovir-resistant VZV OKA infected in HEL assessed ... 20809641
Vaccinia virus EC50 = 52.0 nM 7.28 Antiviral activity against Vaccinia virus infected in HEL assessed as reduction ... 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