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Compound Detail

CHEMBL2063190

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

Basic Information

ChEMBL ID CHEMBL2063190
Phase Preclinical
Structure Type MOL
InChI Key ZJFYWXREQWLWJB-QLKFWGTOSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

884.2
MW (Da)
12.04
ALogP
12
HBA
3
HBD
173.0
PSA (Ų)
0.04
QED
3
Ro5 Violations
46
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C47H90N5O8P
MW 884.24
Aromatic Rings 2
Heavy Atoms 61
NP-Likeness 0.06

Activity Summary

EC50 10 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human alphaherpesvirus 3
CHEMBL613132
 EC50 5.92 5.72 1200.0 4
Human betaherpesvirus 5
CHEMBL371
 EC50 5.0 4.96 10100.0 2
Human alphaherpesvirus 1
CHEMBL377
 EC50 4.92 4.72 11900.0 2
Human alphaherpesvirus 2
CHEMBL370
 EC50 4.63 4.63 23200.0 1
Vaccinia virus
CHEMBL613493
 EC50 4.35 4.35 44700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human alphaherpesvirus 3 EC50 = 1200.0 nM 5.92 Antiviral activity against thymidine kinase positive VZV YS infected in HEL cell... 22858222
Human alphaherpesvirus 3 EC50 = 1400.0 nM 5.85 Antiviral activity against thymidine kinase negative VZV 07/01 infected in HEL c... 22858222
Human alphaherpesvirus 3 EC50 = 2000.0 nM 5.7 Antiviral activity against thymidine kinase negative VZV YS/R infected in HEL ce... 22858222
Human alphaherpesvirus 3 EC50 = 3900.0 nM 5.41 Antiviral activity against thymidine kinase positive VZV OKa infected in HEL cel... 22858222
Human betaherpesvirus 5 EC50 = 10100.0 nM 5.0 Antiviral activity against HCMV Davis infected in HEL cells by viral CPE assay 22858222
Human alphaherpesvirus 1 EC50 = 11900.0 nM 4.92 Antiviral activity against HSV1 KOS infected in HEL cells by viral CPE assay 22858222
Human betaherpesvirus 5 EC50 = 11900.0 nM 4.92 Antiviral activity against HCMV AD169 infected in HEL cells by viral CPE assay 22858222
Human alphaherpesvirus 2 EC50 = 23200.0 nM 4.63 Antiviral activity against HSV2 G infected in HEL cells by viral CPE assay 22858222
Human alphaherpesvirus 1 EC50 = 30500.0 nM 4.52 Antiviral activity against thymidine kinase negative and ACV resistant HSV1 KOS ... 22858222
Vaccinia virus EC50 = 44700.0 nM 4.35 Antiviral activity against Vaccinia virus Lederie infected in HEL cells by viral... 22858222

Literature References

PubMed DOI Target Context # Activities
22858222 10.1016/j.ejmech.2012.07.027 NON-PROTEIN TARGET 10
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