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Compound Detail

CHEMBL347817

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

Basic Information

ChEMBL ID CHEMBL347817
Phase Preclinical
Structure Type MOL
InChI Key KMUNHOKTIVSFRA-QHHAFSJGSA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

263.3
MW (Da)
-1.08
ALogP
7
HBA
4
HBD
130.1
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C11H13N5O3
MW 263.26
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.35

Activity Summary

IC50 8 meas. best 4.37
EC50 4 meas. best 4.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human betaherpesvirus 5
CHEMBL371
 EC50 4.41 4.41 39000.0 1
MEF
CHEMBL614342
 EC50 4.38 4.38 42000.0 1
Human betaherpesvirus 6
CHEMBL613496
 IC50 4.37 4.37 43000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human betaherpesvirus 5 EC50 = 39000.0 nM 4.41 In vitro effective concentration required to inhibit towne strain of human cytom... 14736238
MEF EC50 = 42000.0 nM 4.38 In vitro effective concentration required to inhibit murine cytomegalovirus (MCM... 14736238
Human betaherpesvirus 6 IC50 = 43000.0 nM 4.37 Antiviral activity against Human herpesvirus 6B 19112024

Literature References

PubMed DOI Target Context # Activities
14736238 10.1021/jm030316s Human betaherpesvirus 5 3
14736238 10.1021/jm030316s Human gammaherpesvirus 4 3
19112024 10.1016/j.bmc.2008.11.075 Human betaherpesvirus 6 2
14736238 10.1021/jm030316s HFF 1
14736238 10.1021/jm030316s MEF 1
14736238 10.1021/jm030316s Murid betaherpesvirus 1 1
14736238 10.1021/jm030316s Human alphaherpesvirus 3 1
14736238 10.1021/jm030316s Hepatitis B virus 1
14736238 10.1021/jm030316s HepG2 1
19112024 10.1016/j.bmc.2008.11.075 Human gammaherpesvirus 4 1
19112024 10.1016/j.bmc.2008.11.075 Human alphaherpesvirus 1 1
19112024 10.1016/j.bmc.2008.11.075 Human alphaherpesvirus 2 1
19112024 10.1016/j.bmc.2008.11.075 Human betaherpesvirus 5 1
19112024 10.1016/j.bmc.2008.11.075 Human gammaherpesvirus 8 1
19112024 10.1016/j.bmc.2008.11.075 Human alphaherpesvirus 3 1

Data from ChEMBL 36 via Core Engine