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Compound Detail

CHEMBL1276695

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CCCCCCCCCCCCCCCCOCCCOP(=O)(O)COCCn1cc(Br)c(N)nc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1276695
Phase Preclinical
Structure Type MOL
InChI Key JHZCLSXXNVKEMU-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

610.6
MW (Da)
6.65
ALogP
8
HBA
2
HBD
125.9
PSA (Ų)
0.09
QED
2
Ro5 Violations
25
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H49BrN3O6P
MW 610.57
Aromatic Rings 1
Heavy Atoms 37
NP-Likeness -0.13

Activity Summary

EC50 7 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 7.52 5.9433 30.0 3
Human alphaherpesvirus 1
CHEMBL377
 EC50 5.92 5.92 1200.0 1
Human betaherpesvirus 5
CHEMBL371
 EC50 5.32 5.32 4800.0 1
Human alphaherpesvirus 2
CHEMBL370
 EC50 4.75 4.75 18000.0 1
Human alphaherpesvirus 3
CHEMBL613132
 EC50 4.38 4.38 42000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 30.0 nM 7.52 Antiviral activity against Epstein-Barr virus p3hr-1 infected in human daudi cel... 18852272
Human alphaherpesvirus 1 EC50 = 1200.0 nM 5.92 Antiviral activity against herpes simplex virus 1 E-377 infected in HFF cells by... 18852272
NON-PROTEIN TARGET EC50 = 1300.0 nM 5.89 Antiviral activity against Murine cytomegalovirus Smith infected in HFF cells by... 18852272
Human betaherpesvirus 5 EC50 = 4800.0 nM 5.32 Antiviral activity against Human cytomegalovirus AD169 infected in HFF cells by ... 18852272
Human alphaherpesvirus 2 EC50 = 18000.0 nM 4.75 Antiviral activity against herpes simplex virus 2 MS infected in HFF cells by pl... 18852272
NON-PROTEIN TARGET EC50 = 38000.0 nM 4.42 Antiviral activity against Human herpesvirus 6A GS infected in human HSB-2 cells 18852272
Human alphaherpesvirus 3 EC50 = 42000.0 nM 4.38 Antiviral activity against Varicella zoster virus Ellen infected in HFF cells by... 18852272

Literature References

PubMed DOI Target Context # Activities
18852272 10.1128/aac.00918-08 Unchecked 8
18852272 10.1128/aac.00918-08 NON-PROTEIN TARGET 5
18852272 10.1128/aac.00918-08 HFF 2
18852272 10.1128/aac.00918-08 Human betaherpesvirus 5 1
18852272 10.1128/aac.00918-08 Human alphaherpesvirus 3 1
18852272 10.1128/aac.00918-08 Human alphaherpesvirus 2 1
18852272 10.1128/aac.00918-08 Human alphaherpesvirus 1 1
18852272 10.1128/aac.00918-08 MOLT-3 1
18852272 10.1128/aac.00918-08 Daudi 1

Data from ChEMBL 36 via Core Engine