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Compound Detail

CHEMBL3793123

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COc1cc(CC(O)c2ccc(-c3ccccc3)cc2)c([N+](=O)[O-])cc1OC

Basic Information

ChEMBL ID CHEMBL3793123
Phase Preclinical
Structure Type MOL
InChI Key FRVULPRWSDEMJB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

379.4
MW (Da)
4.56
ALogP
5
HBA
1
HBD
81.8
PSA (Ų)
0.48
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21NO5
MW 379.41
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.39

Activity Summary

EC50 1 meas. best 5.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rhinovirus B
CHEMBL612466
EC50 5.71 5.71 1970.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rhinovirus B EC50 = 1970.0 nM 5.71 Antiviral activity against Human Rhinovirus B serotype 14 infected in HeLa Rh ce... 27049678

Literature References

PubMed DOI Target Context # Activities
27049678 10.1016/j.ejmech.2016.03.049 Rhinovirus B 1

Data from ChEMBL 36 via Core Engine