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Compound Detail

CHEMBL550615

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Nc1nc2c(ncn2/C=C2/CC23CCP(=O)(O)OC3)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL550615
Phase Preclinical
Structure Type MOL
InChI Key JFCZPOQIPQOUOE-DAXSKMNVSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

323.2
MW (Da)
0.54
ALogP
7
HBA
3
HBD
136.1
PSA (Ų)
0.65
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H14N5O4P
MW 323.25
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.34

Activity Summary

EC50 7 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Murid betaherpesvirus 1
CHEMBL613495
 EC50 6.4 6.4 400.0 1
Human betaherpesvirus 5
CHEMBL371
 EC50 5.62 5.376 2400.0 5
Human alphaherpesvirus 1
CHEMBL377
 EC50 4.4 4.4 40000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Murid betaherpesvirus 1 EC50 = 400.0 nM 6.4 Antiviral activity against Murine cytomegalovirus in MEF by plaque reduction ass... 19410465
Human betaherpesvirus 5 EC50 = 2400.0 nM 5.62 Antiviral activity against Human cytomegalovirus Towne in HFF by plaque reductio... 19410465
Human betaherpesvirus 5 EC50 = 3000.0 nM 5.52 Antiviral activity against cyclopropavir-resistant Human cytomegalovirus 2696r e... 19410465
Human betaherpesvirus 5 EC50 = 4000.0 nM 5.4 Antiviral activity against Human cytomegalovirus Towne expressing wild type UL97... 19410465
Human betaherpesvirus 5 EC50 = 4000.0 nM 5.4 Antiviral activity against drug-resistant Human cytomegalovirus E8 isolate expre... 19410465
Human betaherpesvirus 5 EC50 = 11600.0 nM 4.94 Antiviral activity against Human cytomegalovirus AD169 in HFF by plaque reductio... 19410465
Human alphaherpesvirus 1 EC50 = 40000.0 nM 4.4 Antiviral activity against Herpes simplex virus type 1 in african green monkey B... 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