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Compound Detail

CHEMBL3334763

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Nc1ncnc2c1ncn2C1=C[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3334763
Phase Preclinical
Structure Type MOL
InChI Key CXOXDCKVIMMEHC-CGMLFGJQSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

263.3
MW (Da)
-1.41
ALogP
8
HBA
4
HBD
130.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H13N5O3
MW 263.26
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.70

Activity Summary

EC50 6 meas. best 6.96
IC50 2 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
AdoHcyase_NAD domain-containing protein
CHEMBL4295548
 IC50 9.05 9.05 0.9 1
Unchecked
CHEMBL612545
 IC50 9.05 9.05 0.9 1
Human betaherpesvirus 5
CHEMBL371
 EC50 6.96 6.96 110.0 1
Ebolavirus
CHEMBL4434621
 EC50 6.42 6.42 380.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 6.11 6.11 784.0 1
Dengue virus
CHEMBL613757
 EC50 5.96 5.96 1100.0 1
Hepatitis B virus
CHEMBL613497
 EC50 5.14 5.14 7200.0 1
Vaccinia virus
CHEMBL613493
 EC50 5.0 5.0 10080.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.9 nM 9.05 Inhibition of rabbit erythrocyte S-adenosylhomocysteine hydrolase 25155914
AdoHcyase_NAD domain-containing protein IC50 = 0.9 nM 9.05 S-Adenosylhomocysteine Hydrolase (SAHase) Inhibition: As a consequence of "D"-Is... -
Human betaherpesvirus 5 EC50 = 110.0 nM 6.96 Antiviral activity against human cytomegalovirus infected in HFF cells assessed ... 25155914
Ebolavirus EC50 = 380.0 nM 6.42 Antiviral activity against Ebolavirus Zaire infected in african green monkey Ver... 25155914
NON-PROTEIN TARGET EC50 = 784.0 nM 6.11 Antiviral activity against Norovirus infected in HG23 cells assessed as inhibiti... 25155914
Dengue virus EC50 = 1100.0 nM 5.96 Antiviral activity against Dengue virus infected in african green monkey Vero ce... 25155914
Hepatitis B virus EC50 = 7200.0 nM 5.14 Antiviral activity against Hepatitis B virus infected in HepG2.2.15 cells assess... 25155914
Vaccinia virus EC50 = 10080.0 nM 5.0 Antiviral activity against Vaccinia virus infected in HFF cells assessed as inhi... 25155914

Literature References

PubMed DOI Target Context # Activities
25155914 10.1016/j.bmc.2014.07.051 Unchecked 12
25155914 10.1016/j.bmc.2014.07.051 Hepatitis B virus 2
25155914 10.1016/j.bmc.2014.07.051 ADMET 2
25155914 10.1016/j.bmc.2014.07.051 Vaccinia virus 2
25155914 10.1016/j.bmc.2014.07.051 Human betaherpesvirus 5 2
25155914 10.1016/j.bmc.2014.07.051 NON-PROTEIN TARGET 2
25155914 10.1016/j.bmc.2014.07.051 Measles morbillivirus 2
25155914 10.1016/j.bmc.2014.07.051 HFF 1
25155914 10.1016/j.bmc.2014.07.051 Dengue virus 1
25155914 10.1016/j.bmc.2014.07.051 Vero 1
25155914 10.1016/j.bmc.2014.07.051 Ebolavirus 1

Data from ChEMBL 36 via Core Engine