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Compound Detail

CHEMBL2063192

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CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](CO)Cn1cnc2c(=O)[nH]c(N)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2063192
Phase Preclinical
Structure Type MOL
InChI Key AYAXVFWNWZRJPR-DEOSSOPVSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

601.7
MW (Da)
5.13
ALogP
10
HBA
4
HBD
174.8
PSA (Ų)
0.08
QED
2
Ro5 Violations
26
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H52N5O7P
MW 601.73
Aromatic Rings 2
Heavy Atoms 41
NP-Likeness 0.17

Activity Summary

EC50 9 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human alphaherpesvirus 3
CHEMBL613132
 EC50 8.77 8.69 1.7 3
Human betaherpesvirus 5
CHEMBL371
 EC50 8.66 8.42 2.2 2
Human alphaherpesvirus 2
CHEMBL370
 EC50 8.15 8.15 7.0 1
Human alphaherpesvirus 1
CHEMBL377
 EC50 8.1 8.01 8.0 2
Vaccinia virus
CHEMBL613493
 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 alphaherpesvirus 3 EC50 = 1.7 nM 8.77 Antiviral activity against thymidine kinase negative VZV 07/01 infected in HEL c... 22858222
Human alphaherpesvirus 3 EC50 = 2.0 nM 8.7 Antiviral activity against thymidine kinase positive VZV OKa infected in HEL cel... 22858222
Human betaherpesvirus 5 EC50 = 2.2 nM 8.66 Antiviral activity against HCMV Davis infected in HEL cells by viral CPE assay 22858222
Human alphaherpesvirus 3 EC50 = 2.5 nM 8.6 Antiviral activity against thymidine kinase positive VZV YS infected in HEL cell... 22858222
Human betaherpesvirus 5 EC50 = 6.6 nM 8.18 Antiviral activity against HCMV AD169 infected in HEL cells by viral CPE assay 22858222
Human alphaherpesvirus 2 EC50 = 7.0 nM 8.15 Antiviral activity against HSV2 G infected in HEL cells by viral CPE assay 22858222
Human alphaherpesvirus 1 EC50 = 8.0 nM 8.1 Antiviral activity against HSV1 KOS infected in HEL cells by viral CPE assay 22858222
Vaccinia virus EC50 = 11.0 nM 7.96 Antiviral activity against Vaccinia virus Lederie infected in HEL cells by viral... 22858222
Human alphaherpesvirus 1 EC50 = 12.0 nM 7.92 Antiviral activity against thymidine kinase negative and ACV resistant HSV1 KOS ... 22858222

Literature References

PubMed DOI Target Context # Activities
22858222 10.1016/j.ejmech.2012.07.027 NON-PROTEIN TARGET 9
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