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Compound Detail

CHEMBL554910

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Nc1nc2c(ncn2/C=C2/CC2(CO)CCP(=O)(O)O)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL554910
Phase Preclinical
Structure Type MOL
InChI Key YRQDFNHUDXCZMV-DAXSKMNVSA-N
6
Targets
11
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

341.3
MW (Da)
-0.51
ALogP
7
HBA
5
HBD
167.3
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H16N5O5P
MW 341.26
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.46

Activity Summary

EC50 11 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Murid betaherpesvirus 1
CHEMBL613495
 EC50 6.89 6.89 130.0 1
Human betaherpesvirus 5
CHEMBL371
 EC50 5.66 5.542 2200.0 5
Human alphaherpesvirus 3
CHEMBL613132
 EC50 5.54 5.54 2900.0 1
Human gammaherpesvirus 4
CHEMBL613124
 EC50 5.51 5.51 3100.0 1
Human alphaherpesvirus 1
CHEMBL377
 EC50 4.82 4.525 15000.0 2
Human alphaherpesvirus 2
CHEMBL370
 EC50 4.12 4.12 76500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Murid betaherpesvirus 1 EC50 = 130.0 nM 6.89 Antiviral activity against Murine cytomegalovirus in MEF by plaque reduction ass... 19410465
Human betaherpesvirus 5 EC50 = 2200.0 nM 5.66 Antiviral activity against Human cytomegalovirus Towne in HFF by plaque reductio... 19410465
Human betaherpesvirus 5 EC50 = 2700.0 nM 5.57 Antiviral activity against Human cytomegalovirus AD169 in HFF by plaque reductio... 19410465
Human alphaherpesvirus 3 EC50 = 2900.0 nM 5.54 Antiviral activity against Varicella zoster virus in HFF assessed as inhibition ... 19410465
Human betaherpesvirus 5 EC50 = 3000.0 nM 5.52 Antiviral activity against cyclopropavir-resistant Human cytomegalovirus 2696r e... 19410465
Human gammaherpesvirus 4 EC50 = 3100.0 nM 5.51 Antiviral activity against Epstein-Barr virus in human Akata cells by DNA hybrid... 19410465
Human betaherpesvirus 5 EC50 = 3200.0 nM 5.5 Antiviral activity against drug-resistant Human cytomegalovirus E8 isolate expre... 19410465
Human betaherpesvirus 5 EC50 = 3500.0 nM 5.46 Antiviral activity against Human cytomegalovirus Towne expressing wild type UL97... 19410465
Human alphaherpesvirus 1 EC50 = 15000.0 nM 4.82 Antiviral activity against Herpes simplex virus type 1 in african green monkey B... 19410465
Human alphaherpesvirus 1 EC50 = 59400.0 nM 4.23 Antiviral activity against Herpes simplex virus type 1 in HFF assessed as inhibi... 19410465
Human alphaherpesvirus 2 EC50 = 76500.0 nM 4.12 Antiviral activity against Herpes simplex virus type 2 in HFF assessed as inhibi... 19410465

Literature References

PubMed DOI Target Context # Activities
19410465 10.1016/j.bmc.2009.04.020 Human betaherpesvirus 5 5
19410465 10.1016/j.bmc.2009.04.020 HFF 2
19410465 10.1016/j.bmc.2009.04.020 Human alphaherpesvirus 1 2
19410465 10.1016/j.bmc.2009.04.020 Murid betaherpesvirus 1 1
19410465 10.1016/j.bmc.2009.04.020 MEF 1
19410465 10.1016/j.bmc.2009.04.020 Human gammaherpesvirus 4 1
19410465 10.1016/j.bmc.2009.04.020 ADMET 1
19410465 10.1016/j.bmc.2009.04.020 KB 1
19410465 10.1016/j.bmc.2009.04.020 Human alphaherpesvirus 2 1
19410465 10.1016/j.bmc.2009.04.020 Human alphaherpesvirus 3 1

Data from ChEMBL 36 via Core Engine