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Compound Detail

CHEMBL419692

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Nc1nc2c(ncn2C[C@@H](CO)OCP(=O)(O)O)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL419692
Phase Preclinical
Structure Type MOL
InChI Key VXDNQJCXIVLMQW-YFKPBYRVSA-N
8
Targets
15
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

319.2
MW (Da)
-1.79
ALogP
8
HBA
5
HBD
176.6
PSA (Ų)
0.38
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H14N5O6P
MW 319.21
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.21

Activity Summary

EC50 10 meas. best 6.68
IC50 5 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human alphaherpesvirus 3
CHEMBL613132
 EC50 6.68 6.465 210.0 2
Felid alphaherpesvirus 1
CHEMBL612743
 EC50 6.14 6.14 720.0 1
Human alphaherpesvirus 2
CHEMBL370
 EC50 6.11 6.11 780.0 1
Human alphaherpesvirus 1
CHEMBL377
 EC50 6.11 6.11 780.0 2
Vaccinia virus
CHEMBL613493
 EC50 5.96 5.96 1100.0 1
Human betaherpesvirus 5
CHEMBL371
 EC50 5.82 5.785 1500.0 2
Human betaherpesvirus 5
CHEMBL371
 IC50 5.8 5.8 1600.0 1
MRC5
CHEMBL614181
 IC50 5.8 5.8 1600.0 1
Human alphaherpesvirus 2
CHEMBL370
 IC50 4.0 4.0 99000.0 1
Vero
CHEMBL391
 IC50 4.0 4.0 99000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human alphaherpesvirus 3 EC50 = 210.0 nM 6.68 Antiviral activity against thymidine kinase negative VZV 07/01 infected in HEL c... 22858222
Human alphaherpesvirus 3 EC50 = 560.0 nM 6.25 Antiviral activity against thymidine kinase positive VZV OKa infected in HEL cel... 22858222
Felid alphaherpesvirus 1 EC50 = 720.0 nM 6.14 Antiviral activity against Feline herpesvirus infected in CRFK cells by viral CP... 22858222
Human alphaherpesvirus 1 EC50 = 780.0 nM 6.11 Antiviral activity against HSV1 KOS infected in HEL cells by viral CPE assay 22858222
Human alphaherpesvirus 2 EC50 = 780.0 nM 6.11 Antiviral activity against HSV2 G infected in HEL cells by viral CPE assay 22858222
Human alphaherpesvirus 1 EC50 = 780.0 nM 6.11 Antiviral activity against thymidine kinase negative and ACV resistant HSV1 KOS ... 22858222
Vaccinia virus EC50 = 1100.0 nM 5.96 Antiviral activity against Vaccinia virus Lederie infected in HEL cells by viral... 22858222
Human betaherpesvirus 5 EC50 = 1500.0 nM 5.82 Antiviral activity against HCMV Davis infected in HEL cells by viral CPE assay 22858222
Human betaherpesvirus 5 IC50 = 1600.0 nM 5.8 Tested in vitro against HCMV AD-169 strain in MRC-5 cells 8410987
MRC5 IC50 = 1600.0 nM 5.8 In vitro antiherpesvirus activity against MRC-5 cells infected with HCMV (AD-169... 1323678
Human betaherpesvirus 5 EC50 = 1800.0 nM 5.75 Antiviral activity against HCMV AD169 infected in HEL cells by viral CPE assay 22858222
Human alphaherpesvirus 2 IC50 = 99000.0 nM 4.0 Tested in vitro against HSV 2 G strain in vero cells 8410987
Vero IC50 = 99000.0 nM 4.0 In vitro antiherpesvirus activity against vero cells infected with HSV-2(G strai... 1323678

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 HEL 2
8410987 10.1021/jm00071a003 Human betaherpesvirus 5 2
8410987 10.1021/jm00071a003 Human alphaherpesvirus 2 2
1323678 10.1021/jm00094a005 CCRF-CEM 2
1323678 10.1021/jm00094a005 MRC5 2
1323678 10.1021/jm00094a005 Vero 2
22858222 10.1016/j.ejmech.2012.07.027 Human alphaherpesvirus 1 2
22858222 10.1016/j.ejmech.2012.07.027 Human betaherpesvirus 5 2
1323678 10.1021/jm00094a005 ADMET 1
22858222 10.1016/j.ejmech.2012.07.027 Vaccinia virus 1
22858222 10.1016/j.ejmech.2012.07.027 Felid alphaherpesvirus 1 1
22858222 10.1016/j.ejmech.2012.07.027 Human alphaherpesvirus 2 1
8410987 10.1021/jm00071a003 Human immunodeficiency virus 1 1
8410987 10.1021/jm00071a003 Unchecked 1
8410987 10.1021/jm00071a003 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine