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Compound Detail

CHEMBL364236

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Nc1nc(O)c2ncn(/C=C3/CC3(CO)COP(=O)(O)O)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL364236
Phase Preclinical
Structure Type MOL
InChI Key SQZGLGQWGAQMCL-KXFIGUGUSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

343.2
MW (Da)
-0.55
ALogP
9
HBA
5
HBD
176.8
PSA (Ų)
0.44
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 C11H14N5O6P
MW 343.24
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.34

Activity Summary

EC50 8 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human betaherpesvirus 5
CHEMBL371
 EC50 6.6 6.28 250.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 6.58 6.58 260.0 1
Human gammaherpesvirus 4
CHEMBL613124
 EC50 5.64 5.64 2300.0 1
Human alphaherpesvirus 1
CHEMBL377
 EC50 5.0 4.65 9900.0 2
Hepatitis B virus
CHEMBL613497
 EC50 4.82 4.82 15000.0 1
Human alphaherpesvirus 2
CHEMBL370
 EC50 4.63 4.63 23300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human betaherpesvirus 5 EC50 = 250.0 nM 6.6 Effective concentration for antiviral activity against towne strain of human cyt... 15634003
NON-PROTEIN TARGET EC50 = 260.0 nM 6.58 Effective concentration for antiviral activity against AD169 strain of murine cy... 15634003
Human betaherpesvirus 5 EC50 = 1100.0 nM 5.96 Effective concentration for antiviral activity against AD169 strain of human cyt... 15634003
Human gammaherpesvirus 4 EC50 = 2300.0 nM 5.64 Effective concentration required to inhibit Epstein-barr virus replication in H-... 15634003
Human alphaherpesvirus 1 EC50 = 9900.0 nM 5.0 Effective concentration required to inhibit herpes simplex virus 1 in HFF cells ... 15634003
Hepatitis B virus EC50 = 15000.0 nM 4.82 Effective concentration required to inhibit hepatitis B virus replication in 2.2... 15634003
Human alphaherpesvirus 2 EC50 = 23300.0 nM 4.63 Effective concentration required to inhibit herpes simplex virus 2 in HFF cells ... 15634003
Human alphaherpesvirus 1 EC50 = 50000.0 nM 4.3 Effective concentration required to inhibit herpes simplex virus 1 in vero cells... 15634003

Literature References

PubMed DOI Target Context # Activities
15634003 10.1021/jm040149b HFF 4
15634003 10.1021/jm040149b Human alphaherpesvirus 1 3
15634003 10.1021/jm040149b Human betaherpesvirus 5 2
15634003 10.1021/jm040149b NON-PROTEIN TARGET 2
15634003 10.1021/jm040149b Human alphaherpesvirus 2 2
15634003 10.1021/jm040149b Human gammaherpesvirus 4 2
15634003 10.1021/jm040149b Hepatitis B virus 1
15634003 10.1021/jm040149b Daudi 1
15634003 10.1021/jm040149b ADMET 1
15634003 10.1021/jm040149b MEF 1
15634003 10.1021/jm040149b Molecular identity unknown 1

Data from ChEMBL 36 via Core Engine