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Compound Detail

CHEMBL2063194

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CCCCCCCCCCCCCCCCOCCCOP1(=O)CO[C@@H](Cn2cnc3c(=O)[nH]c(N)nc32)CO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2063194
Phase Preclinical
Structure Type MOL
InChI Key TULLGUHTNMCCBL-NKKYMYNVSA-N
6
Targets
11
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

583.7
MW (Da)
6.17
ALogP
10
HBA
2
HBD
143.6
PSA (Ų)
0.12
QED
2
Ro5 Violations
22
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H50N5O6P
MW 583.71
Aromatic Rings 2
Heavy Atoms 40
NP-Likeness -0.06

Activity Summary

EC50 11 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human alphaherpesvirus 3
CHEMBL613132
 EC50 9.0 8.4375 1.0 4
Human betaherpesvirus 5
CHEMBL371
 EC50 8.7 8.5 2.0 2
Human alphaherpesvirus 1
CHEMBL377
 EC50 7.47 7.26 34.0 2
Human alphaherpesvirus 2
CHEMBL370
 EC50 7.1 7.1 80.0 1
Vaccinia virus
CHEMBL613493
 EC50 6.89 6.89 130.0 1
Felid alphaherpesvirus 1
CHEMBL612743
 EC50 6.37 6.37 430.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human alphaherpesvirus 3 EC50 = 1.0 nM 9.0 Antiviral activity against thymidine kinase positive VZV YS infected in HEL cell... 22858222
Human betaherpesvirus 5 EC50 = 2.0 nM 8.7 Antiviral activity against HCMV Davis infected in HEL cells by viral CPE assay 22858222
Human alphaherpesvirus 3 EC50 = 5.0 nM 8.3 Antiviral activity against thymidine kinase negative VZV 07/01 infected in HEL c... 22858222
Human alphaherpesvirus 3 EC50 = 5.0 nM 8.3 Antiviral activity against thymidine kinase negative VZV YS/R infected in HEL ce... 22858222
Human betaherpesvirus 5 EC50 = 5.0 nM 8.3 Antiviral activity against HCMV AD169 infected in HEL cells by viral CPE assay 22858222
Human alphaherpesvirus 3 EC50 = 7.0 nM 8.15 Antiviral activity against thymidine kinase positive VZV OKa infected in HEL cel... 22858222
Human alphaherpesvirus 1 EC50 = 34.0 nM 7.47 Antiviral activity against HSV1 KOS infected in HEL cells by viral CPE assay 22858222
Human alphaherpesvirus 2 EC50 = 80.0 nM 7.1 Antiviral activity against HSV2 G infected in HEL cells by viral CPE assay 22858222
Human alphaherpesvirus 1 EC50 = 90.0 nM 7.05 Antiviral activity against thymidine kinase negative and ACV resistant HSV1 KOS ... 22858222
Vaccinia virus EC50 = 130.0 nM 6.89 Antiviral activity against Vaccinia virus Lederie infected in HEL cells by viral... 22858222
Felid alphaherpesvirus 1 EC50 = 430.0 nM 6.37 Antiviral activity against Feline herpesvirus infected in CRFK cells by viral CP... 22858222

Literature References

PubMed DOI Target Context # Activities
22858222 10.1016/j.ejmech.2012.07.027 NON-PROTEIN TARGET 11
22858222 10.1016/j.ejmech.2012.07.027 Human alphaherpesvirus 3 4
22858222 10.1016/j.ejmech.2012.07.027 Human alphaherpesvirus 1 2
22858222 10.1016/j.ejmech.2012.07.027 HEL 2
22858222 10.1016/j.ejmech.2012.07.027 Human betaherpesvirus 5 2
22858222 10.1016/j.ejmech.2012.07.027 Felid alphaherpesvirus 1 1
22858222 10.1016/j.ejmech.2012.07.027 Vaccinia virus 1
22858222 10.1016/j.ejmech.2012.07.027 Human immunodeficiency virus 1 1
22858222 10.1016/j.ejmech.2012.07.027 Human immunodeficiency virus 2 1
22858222 10.1016/j.ejmech.2012.07.027 Vesicular stomatitis virus 1
22858222 10.1016/j.ejmech.2012.07.027 Coxsackievirus B4 1
22858222 10.1016/j.ejmech.2012.07.027 Respiratory syncytial virus 1
22858222 10.1016/j.ejmech.2012.07.027 Human respirovirus 3 1
22858222 10.1016/j.ejmech.2012.07.027 Mammalian orthoreovirus 1 1
22858222 10.1016/j.ejmech.2012.07.027 Sindbis virus 1
22858222 10.1016/j.ejmech.2012.07.027 Punta Toro virus 1
22858222 10.1016/j.ejmech.2012.07.027 Human alphaherpesvirus 2 1

Data from ChEMBL 36 via Core Engine