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Compound Detail

CHEMBL3785220

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C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(Cl)nc(N)nc32)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3785220
Phase Preclinical
Structure Type MOL
InChI Key XXFZJGLMXYGQKU-OEBFKYMWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

325.7
MW (Da)
-1.32
ALogP
9
HBA
4
HBD
139.5
PSA (Ų)
0.39
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 C12H12ClN5O4
MW 325.71
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.64

Activity Summary

EC50 1 meas. best 4.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vaccinia virus
CHEMBL613493
 EC50 4.29 4.29 51000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vaccinia virus EC50 = 51000.0 nM 4.29 Antiviral activity against Vaccinia virus Lederle 26965865

Literature References

PubMed DOI Target Context # Activities
26965865 10.1016/j.bmcl.2016.03.005 Human alphaherpesvirus 1 2
26965865 10.1016/j.bmcl.2016.03.005 Human immunodeficiency virus 1 2
26965865 10.1016/j.bmcl.2016.03.005 Influenza A virus 2
26965865 10.1016/j.bmcl.2016.03.005 Human betaherpesvirus 5 2
26965865 10.1016/j.bmcl.2016.03.005 Human alphaherpesvirus 2 2
26965865 10.1016/j.bmcl.2016.03.005 Vaccinia virus 1
26965865 10.1016/j.bmcl.2016.03.005 Human adenovirus 2 1
26965865 10.1016/j.bmcl.2016.03.005 Respiratory syncytial virus 1
26965865 10.1016/j.bmcl.2016.03.005 Vesicular stomatitis virus 1
26965865 10.1016/j.bmcl.2016.03.005 Coxsackievirus B4 1
26965865 10.1016/j.bmcl.2016.03.005 Human respirovirus 3 1
26965865 10.1016/j.bmcl.2016.03.005 Influenza B virus 1
26965865 10.1016/j.bmcl.2016.03.005 Sindbis virus 1
26965865 10.1016/j.bmcl.2016.03.005 NON-PROTEIN TARGET 1
26965865 10.1016/j.bmcl.2016.03.005 Punta Toro virus 1
26965865 10.1016/j.bmcl.2016.03.005 Human immunodeficiency virus 2 1
26965865 10.1016/j.bmcl.2016.03.005 L1210 1
26965865 10.1016/j.bmcl.2016.03.005 CCRF-CEM 1
26965865 10.1016/j.bmcl.2016.03.005 HeLa 1

Data from ChEMBL 36 via Core Engine